Gaussian 09 GINC-KIMIK2072 CBGUSER 000183906 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.0792999999998 0 1 AuxInfo=1/0/N:19,20,16,17,12,13,10,11,8,9,6,7,14,15,18,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s6;s7;s6;s7;s1s8s10;s2s9s11;s8s12;s9s13;s3s4s5;s8;s9;s10;s11;s12;s13;s16;s17;s4;s5;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31080.inp" -scrdir="/scratch/" chk=000183906.chk nprocshared=4 mem=3GB #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 000183906 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 17 19 19 19 20 20 20 14 15 18 6 18 27 7 18 28 10 12 11 13 14 16 19 15 17 20 14 21 15 22 16 23 17 24 25 26 29 30 31 32 33 34 1.7279 1.7279 1.2159 1.4318 1.4202 1.0208 1.4318 1.4203 1.0208 1.4108 1.4058 1.4109 1.4058 1.4035 1.4042 1.4893 1.4036 1.4041 1.4893 1.3922 1.088 1.3921 1.088 1.394 1.0968 1.3941 1.0968 1.0913 1.0913 1.1016 1.1016 1.0973 1.0973 1.1016 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 6 18 7 7 18 4 4 10 5 5 11 14 14 16 15 15 17 6 6 14 7 7 15 6 6 16 7 7 17 1 1 8 2 2 9 8 8 12 9 9 13 3 3 4 8 8 8 29 29 30 9 9 9 32 32 33 4 4 4 5 5 5 6 6 6 7 7 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 19 19 19 20 20 20 20 20 20 18 27 27 18 28 28 10 12 12 11 13 13 16 19 19 17 20 20 14 21 21 15 22 22 16 23 23 17 24 24 8 10 10 9 11 11 12 25 25 13 26 26 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 124.6123 115.5404 119.8473 124.6201 115.5357 119.8441 116.6812 123.1255 120.1934 116.6749 123.1332 120.1919 117.4945 120.6366 121.8689 117.4947 120.635 121.8703 118.3342 121.6121 120.0537 118.3355 121.6099 120.0546 119.7683 120.4696 119.7621 119.7681 120.4741 119.7578 118.9242 118.2485 122.8273 118.9232 118.2499 122.8269 121.3824 119.4996 119.118 121.3829 119.5009 119.1161 123.6327 123.6387 112.7286 111.2198 111.2204 112.8662 106.7072 107.2574 107.2569 112.8657 111.2196 111.2207 107.2575 107.2567 106.7078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 18 18 27 27 6 6 27 27 18 18 28 28 7 7 28 28 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 16 16 19 19 14 14 19 19 14 14 14 16 16 16 17 17 20 20 15 15 20 20 15 15 15 17 17 17 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 18 18 18 18 7 7 7 7 18 18 18 18 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 12 10 12 3 5 3 5 11 13 11 13 3 4 3 4 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 1 10 1 10 12 25 12 25 29 30 31 29 30 31 2 11 2 11 13 26 13 26 32 33 34 32 33 34 1 8 1 8 2 9 2 9 8 25 8 25 9 26 9 26 179.9938 -0.0062 -0.0075 179.9925 0.0077 179.9968 -179.9909 -0.0018 -179.9845 0.0177 0.0096 -179.9883 -0.0059 -179.995 -179.9997 0.0112 179.9997 -0.0006 -0.0003 179.9994 -179.9998 0.0008 0.0002 -179.9992 -179.9976 0.0025 0.0003 -179.9995 179.9978 -0.0031 0.0 179.9991 -179.9992 0.0002 0.0003 179.9997 -0.0003 179.9996 -179.9997 0.0002 -59.4009 59.3878 179.9933 120.5985 -120.6127 -0.0072 -179.9989 0.0003 0.0006 179.9998 0.0 180.0 -179.9995 0.0005 179.9897 -59.4049 59.3846 -0.0108 120.5945 -120.616 179.9995 0.0001 -0.0002 -179.9996 179.9988 -0.0005 -0.0014 179.9994 0.0001 -179.9998 179.9995 -0.0004 -0.0001 179.9999 -179.9992 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 9511 LenP2D= 29740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.18D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00907 0.00907 0.01271 0.01271 0.01350 0.01350 0.01424 0.01424 0.01425 0.01554 0.01554 0.01774 0.01775 0.01994 0.01994 0.02057 0.02057 0.02061 0.02061 0.02089 0.02089 0.02103 0.02103 0.02119 0.02119 0.02130 0.02130 0.07285 0.07285 0.07292 0.07292 0.14214 0.15676 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16045 0.16183 0.16982 0.22000 0.22053 0.22373 0.23439 0.23487 0.23676 0.24615 0.24986 0.25000 0.25000 0.25000 0.25000 0.25003 0.25355 0.27410 0.32730 0.32960 0.33507 0.33507 0.33507 0.33525 0.33646 0.33764 0.33986 0.34035 0.34117 0.34655 0.34658 0.34978 0.35039 0.36570 0.40731 0.41080 0.41082 0.41699 0.41717 0.42424 0.42510 0.43011 0.44206 0.44225 0.44409 0.44849 0.45153 0.45540 0.45668 0.46799 0.51876 0.53657 0.91163 RFO step: Lambda=-1.44624563D-06. 1 2 0.00073240 0.00000037 0.00000016 0.00000006 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 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.46184 3.46184 2.39020 2.68800 2.65812 1.93163 2.68800 2.65811 1.93163 2.68489 2.68240 2.68489 2.68240 2.67393 2.68180 2.86174 2.67393 2.68180 2.86174 2.65150 2.07122 2.65150 2.07122 2.66413 2.06050 2.66413 2.06051 2.07148 2.07148 2.08921 2.08921 2.08382 2.08382 2.08921 2.08921 2.22523 2.00041 2.05754 2.22522 2.00042 2.05755 2.03976 2.16404 2.07938 2.03977 2.16403 2.07938 2.01423 2.14287 2.12609 2.01423 2.14287 2.12609 2.08519 2.10991 2.08808 2.08519 2.10991 2.08808 2.08070 2.08714 2.11534 2.08070 2.08714 2.11534 2.08261 2.04599 2.15458 2.08261 2.04599 2.15458 2.15229 2.06117 2.06973 2.15229 2.06117 2.06973 2.16469 2.16468 1.95381 1.94391 1.94391 1.93204 1.86139 1.88996 1.88996 1.93205 1.94391 1.94391 1.88995 1.88996 1.86139 3.14157 -0.00002 -0.00005 3.14154 0.00013 3.14147 -3.14144 -0.00009 -3.14157 0.00003 0.00003 -3.14156 -0.00009 -3.14144 3.14150 0.00015 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 -1.03790 1.03773 3.14151 2.10369 -2.10387 -0.00008 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14158 0.00001 3.14148 -1.03794 1.03769 -0.00012 2.10365 -2.10391 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00006 0.00006 -0.00061 0.00014 0.00019 -0.00004 0.00015 0.00019 -0.00004 0.00008 -0.00007 0.00008 -0.00006 -0.00006 0.00024 -0.00014 -0.00006 0.00024 -0.00014 0.00016 -0.00007 0.00016 -0.00007 -0.00004 0.00003 -0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00006 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00006 0.00006 -0.00001 -0.00005 0.00006 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00013 0.00008 0.00005 -0.00013 0.00008 0.00005 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 0.00002 0.00002 -0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00005 -0.00005 0.00004 0.00004 0.00004 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00041 0.00001 0.00017 -0.00013 0.00003 0.00017 -0.00013 0.00003 0.00005 -0.00004 0.00005 -0.00004 -0.00034 0.00015 -0.00018 -0.00034 0.00015 -0.00018 -0.00017 -0.00023 -0.00017 -0.00023 -0.00024 0.00003 -0.00024 0.00003 -0.00005 -0.00005 -0.00011 -0.00011 -0.00014 -0.00014 -0.00011 -0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00001 0.00011 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00004 -0.00026 0.00020 0.00007 -0.00026 0.00020 0.00007 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-0.00012 0.00030 0.00057 -0.00012 0.00012 -0.00013 0.00012 -0.00013 0.00003 0.00045 -0.00039 0.00003 0.00045 -0.00039 0.00046 -0.00007 0.00046 -0.00007 0.00002 0.00008 0.00002 0.00008 -0.00003 -0.00003 0.00018 0.00018 0.00011 0.00011 0.00018 0.00018 0.00014 -0.00048 0.00033 0.00017 -0.00049 0.00032 -0.00013 -0.00009 0.00022 -0.00014 -0.00007 0.00021 0.00006 0.00009 -0.00015 0.00005 0.00009 -0.00015 -0.00031 0.00028 0.00003 -0.00030 0.00027 0.00003 0.00017 -0.00014 -0.00002 0.00017 -0.00014 -0.00003 0.00005 -0.00015 0.00010 0.00005 -0.00015 0.00010 -0.00023 0.00015 0.00009 -0.00023 0.00015 0.00009 0.00012 0.00015 -0.00026 0.00032 0.00032 0.00012 -0.00025 -0.00027 -0.00027 0.00012 0.00032 0.00032 -0.00027 -0.00027 -0.00025 -0.00004 -0.00005 0.00006 0.00005 -0.00047 0.00060 -0.00057 0.00049 0.00004 0.00004 -0.00006 -0.00006 0.00046 -0.00061 0.00057 -0.00050 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00027 0.00007 0.00006 0.00009 -0.00015 0.00025 0.00025 0.00033 -0.00023 -0.00032 -0.00032 0.00033 0.00025 0.00025 -0.00032 -0.00032 -0.00023 -0.00004 -0.00005 0.00006 0.00005 -0.00045 0.00058 -0.00055 0.00047 0.00003 0.00003 -0.00006 -0.00006 0.00045 -0.00058 0.00054 -0.00048 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 3.46217 3.46217 2.38950 2.68846 2.65855 1.93154 2.68846 2.65856 1.93154 2.68506 2.68223 2.68506 2.68223 2.67362 2.68240 2.86117 2.67362 2.68240 2.86117 2.65179 2.07092 2.65179 2.07092 2.66391 2.06062 2.66391 2.06061 2.07140 2.07140 2.08928 2.08928 2.08379 2.08379 2.08929 2.08928 2.22526 1.99994 2.05799 2.22527 1.99993 2.05798 2.03972 2.16383 2.07964 2.03971 2.16384 2.07964 2.01402 2.14316 2.12600 2.01402 2.14316 2.12601 2.08443 2.11038 2.08837 2.08443 2.11039 2.08837 2.08106 2.08675 2.11538 2.08106 2.08675 2.11538 2.08239 2.04550 2.15529 2.08239 2.04551 2.15529 2.15194 2.06144 2.06981 2.15194 2.06144 2.06981 2.16475 2.16477 1.95367 1.94416 1.94416 1.93237 1.86116 1.88963 1.88964 1.93238 1.94415 1.94416 1.88963 1.88964 1.86116 3.14154 -0.00007 0.00001 -3.14159 -0.00032 -3.14114 3.14120 0.00038 -3.14154 0.00006 -0.00004 3.14157 0.00035 3.14117 -3.14115 -0.00034 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00001 -1.03791 1.03776 3.14152 2.10368 -2.10384 -0.00007 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00001 3.14149 -1.03794 1.03773 -0.00011 2.10365 -2.10387 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000607 0.000074 0.002521 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280142e-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 R35 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 17 19 19 19 20 20 20 14 15 18 6 18 27 7 18 28 10 12 11 13 14 16 19 15 17 20 14 21 15 22 16 23 17 24 25 26 29 30 31 32 33 34 1.8319 1.8319 1.2648 1.4224 1.4066 1.0222 1.4224 1.4066 1.0222 1.4208 1.4195 1.4208 1.4195 1.415 1.4191 1.5144 1.415 1.4191 1.5144 1.4031 1.096 1.4031 1.096 1.4098 1.0904 1.4098 1.0904 1.0962 1.0962 1.1056 1.1056 1.1027 1.1027 1.1056 1.1056 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 6 18 7 7 18 4 4 10 5 5 11 14 14 16 15 15 17 6 6 14 7 7 15 6 6 16 7 7 17 1 1 8 2 2 9 8 8 12 9 9 13 3 3 4 8 8 8 29 29 30 9 9 9 32 32 33 4 4 4 5 5 5 6 6 6 7 7 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 19 19 19 20 20 20 20 20 20 18 27 27 18 28 28 10 12 12 11 13 13 16 19 19 17 20 20 14 21 21 15 22 22 16 23 23 17 24 24 8 10 10 9 11 11 12 25 25 13 26 26 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 127.4963 114.6151 117.8886 127.4956 114.6155 117.8889 116.8698 123.9905 119.1397 116.8701 123.9901 119.1398 115.4068 122.7773 121.8159 115.4069 122.7772 121.8159 119.4728 120.8891 119.6382 119.4727 120.8892 119.6381 119.2155 119.5845 121.2 119.2155 119.5842 121.2003 119.325 117.2267 123.4482 119.325 117.2268 123.4482 123.3169 118.0961 118.587 123.3169 118.0962 118.587 124.0277 124.027 111.9453 111.3778 111.378 110.6979 106.6499 108.2864 108.2867 110.6981 111.3777 111.378 108.2864 108.2867 106.6499 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 18 18 27 27 6 6 27 27 18 18 28 28 7 7 28 28 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 16 16 19 19 14 14 19 19 14 14 14 16 16 16 17 17 20 20 15 15 20 20 15 15 15 17 17 17 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 18 18 18 18 7 7 7 7 18 18 18 18 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 12 10 12 3 5 3 5 11 13 11 13 3 4 3 4 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 1 10 1 10 12 25 12 25 29 30 31 29 30 31 2 11 2 11 13 26 13 26 32 33 34 32 33 34 1 8 1 8 2 9 2 9 8 25 8 25 9 26 9 179.999 -0.0011 -0.0028 -180.0028 0.0072 -180.0069 180.009 -0.0051 -179.9987 0.0016 0.0015 180.0017 -0.0054 180.0087 -180.0056 0.0085 179.9999 -0.0002 0.0 179.9999 -180.0 0.0002 -0.0001 180.0001 -179.9997 0.0005 0.0001 -179.9997 179.9997 -0.0008 -0.0001 179.9994 -180.0 -0.0001 -0.0003 179.9996 0.0 -180.0 -179.9997 0.0003 -59.4672 59.4577 179.9955 120.5325 -120.5426 -0.0048 -179.9999 -0.0001 -0.0003 179.9994 0.0002 -179.9998 -179.9994 0.0006 179.9934 -59.4693 59.4555 -0.0071 120.5302 -120.545 -180.0 0.0001 0.0001 -179.9998 179.9998 0.0 -0.0004 179.9998 0.0 180.0 -180.0001 -0.0001 -0.0001 179.9999 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.0792999999998 AuxInfo=1/0/N:19,20,16,17,12,13,10,11,8,9,6,7,14,15,18,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s6;s7;s6;s7;s1s8s10;s2s9s11;s8s12;s9s13;s3s4s5;s8;s9;s10;s11;s12;s13;s16;s17;s4;s5;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.332336 0.000000 6.891799 6.892174 0.000000 5.098567 7.426929 2.325596 0.000000 7.427048 5.098522 2.325679 2.364921 0.000000 3.991398 8.825892 2.911703 1.431787 3.732667 0.000000 8.826038 3.991420 2.912009 3.732742 1.431820 5.024702 0.000000 2.702139 11.626564 5.214622 4.253872 6.528185 2.823318 7.750667 0.000000 11.626762 2.702134 5.215217 6.528339 4.253917 7.750797 2.823336 10.369305 0.000000 2.683437 9.756993 4.304402 2.419616 4.767593 1.410834 6.151870 2.454902 8.945362 0.000000 9.757061 2.683432 4.304685 4.767524 2.419583 6.151756 1.410857 8.945178 2.454894 7.135611 0.000000 4.506506 9.440058 2.791036 2.495254 4.406856 1.405825 5.478185 2.440015 7.988070 2.441673 6.765585 0.000000 9.440345 4.506508 2.791666 4.407170 2.495373 5.478436 1.405825 7.988121 2.440018 6.765892 2.441674 5.579543 0.000000 1.727915 11.100934 5.243163 3.693491 6.058131 2.406848 7.401786 1.403547 10.152674 1.392153 8.456551 2.778605 7.881972 0.000000 11.101016 1.727908 5.243595 6.058119 3.693473 7.401743 2.406865 10.152544 1.403566 8.456587 1.392131 7.881756 2.778613 9.750461 0.000000 3.992979 10.834102 4.126819 3.755102 5.792374 2.421930 6.869758 1.404152 9.341378 2.807512 8.159172 1.394044 6.916379 2.400265 9.271437 0.000000 10.834415 3.992950 4.127530 5.792690 3.755212 6.870048 2.421949 9.341495 1.404122 8.159500 2.807501 6.916468 1.394070 9.271691 2.400258 8.225318 0.000000 6.441341 6.441408 1.215905 1.420233 1.420254 2.525308 2.525446 5.225714 5.225978 3.761755 3.761812 3.006767 3.007130 4.927194 4.927327 4.399016 4.399396 0.000000 3.007081 13.110025 6.602357 5.742576 8.012609 4.312507 9.216354 1.489315 11.795390 3.810342 10.427529 3.812108 9.391645 2.513649 11.621500 2.529415 10.723970 6.694831 0.000000 13.110231 3.007030 6.603008 8.012775 5.742615 9.216516 4.312520 11.795435 1.489311 10.427726 3.810314 9.391657 3.812121 11.621653 2.513640 10.723915 2.529403 6.695115 13.203749 0.000000 2.815343 9.554195 4.850860 2.647660 4.795399 2.187130 6.224789 3.431944 9.048126 1.088045 7.029618 3.437022 7.037697 2.153860 8.399119 3.895377 8.412714 4.067882 4.667447 10.537270 0.000000 9.554131 2.815368 4.850963 4.795133 2.647537 6.224489 2.187131 9.047807 3.431951 7.029448 1.088049 7.037235 3.437016 8.398939 2.153854 8.412254 3.895370 4.067779 10.536958 4.667432 6.759125 0.000000 5.603314 8.947131 2.072950 2.756144 4.114079 2.177879 4.956424 3.428368 7.257058 3.438520 6.322526 1.096826 4.818353 3.875403 7.313482 2.159723 6.092415 2.706861 4.688068 8.606576 4.351509 6.752771 0.000000 8.947602 5.603320 2.073790 4.114652 2.756395 4.956926 2.177931 7.257283 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97434 1.00976 1.08677 0.92285 1.79250 1.79447 1.80214 0.22757 0.22750 0.22766 0.79918 0.82380 0.91264 0.72231 0.75546 0.96572 0.74381 1.22405 0.97434 1.00976 1.08677 0.92285 1.79250 1.79447 1.80214 0.22757 0.22750 0.22766 0.79915 0.82383 0.91264 0.72225 0.75550 0.96572 1.13240 0.85928 0.96702 0.84026 1.30984 1.05319 1.06818 0.43394 0.19737 0.39577 1.15910 0.83118 0.81617 0.75882 0.95427 0.96953 1.19855 0.16407 0.16863 0.50456 1.15910 0.83118 0.81617 0.75884 0.95425 0.96952 1.19855 0.16407 0.16863 0.50457 1.17438 0.81408 0.76604 0.30139 0.81694 0.94568 0.81435 -0.10293 -0.23494 0.19737 1.17438 0.81408 0.76604 0.30141 0.81694 0.94566 0.81434 -0.10295 -0.23495 0.19737 1.17433 0.81398 0.75667 0.32275 0.92211 0.89842 0.78889 -0.08204 -0.36673 0.19500 1.17433 0.81398 0.75667 0.32274 0.92212 0.89842 0.78890 -0.08206 -0.36668 0.19500 1.17426 0.81404 0.74290 0.53251 0.90520 0.93204 0.82093 0.10744 0.20038 0.25465 1.17426 0.81404 0.74290 0.53252 0.90520 0.93204 0.82092 0.10742 0.20038 0.25465 1.17430 0.81406 0.75001 0.54096 0.95754 0.91451 0.77495 0.07083 0.09991 0.23471 1.17430 0.81406 0.75001 0.54095 0.95751 0.91450 0.77498 0.07091 0.09992 0.23472 1.17435 0.81383 0.74656 0.66919 0.86505 0.88741 0.85051 0.04443 -0.00209 0.25808 1.17435 0.81383 0.74656 0.66918 0.86504 0.88743 0.85051 0.04440 -0.00207 0.25808 1.17437 0.81399 0.75262 0.55278 0.92355 0.94049 0.76016 0.07205 0.18729 0.24905 1.17437 0.81399 0.75262 0.55277 0.92354 0.94050 0.76016 0.07197 0.18731 0.24905 1.17442 0.81434 0.79071 0.12099 0.85224 0.86757 0.79622 0.11563 0.03887 0.14165 1.17415 0.81431 0.72239 0.71854 0.88607 0.93399 0.93167 0.14761 0.25789 0.23181 1.17415 0.81431 0.72239 0.71854 0.88608 0.93399 0.93167 0.14761 0.25788 0.23181 0.51584 0.23535 0.51584 0.23536 0.50250 0.18822 0.50251 0.18825 0.51762 0.24088 0.51762 0.24087 0.49890 0.20890 0.49890 0.20890 0.50807 0.24896 0.50807 0.24897 0.51399 0.25736 0.51399 0.25736 0.50807 0.24896 0.50807 0.24896 0.0015 -1.3126 0.0006 1.3126 -134.9625 -119.2788 -136.1324 0.0002 0.0017 -0.0009 -4.8379 10.8458 -6.0078 0.0002 0.0017 -0.0009 0.3834 64.3506 -0.0064 0.1334 131.8473 -0.0065 0.1255 20.8374 0.0016 0.0060 -16022.0064 -1292.7730 -157.1044 -1.1169 -0.0307 -0.7732 0.0166 -0.0988 0.0274 -2870.3605 -2773.9665 -276.6753 0.0030 -0.0253 -0.2705 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 0 295.0792999999998 AuxInfo=1/0/N:19,20,16,17,12,13,10,11,8,9,6,7,14,15,18,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s6;s7;s6;s7;s1s8s10;s2s9s11;s8s12;s9s13;s3s4s5;s8;s9;s10;s11;s12;s13;s16;s17;s4;s5;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.253798 0.000000 7.082843 7.082810 0.000000 5.183393 7.445646 2.359995 0.000000 7.445633 5.183398 2.359985 2.331519 0.000000 4.105908 8.859565 2.981338 1.422428 3.708129 0.000000 8.859551 4.105908 2.981309 3.708125 1.422427 5.029729 0.000000 2.810196 11.740825 5.372860 4.303037 6.575832 2.882618 7.851689 0.000000 11.740808 2.810195 5.372808 6.575822 4.303033 7.851680 2.882615 10.604841 0.000000 2.770679 9.699482 4.380444 2.422545 4.723194 1.420782 6.122408 2.481840 8.996421 0.000000 9.699474 2.770680 4.380418 4.723201 2.422549 6.122417 1.420782 8.996435 2.481840 7.051137 0.000000 4.633717 9.612982 2.903949 2.509134 4.448945 1.419467 5.579636 2.489855 8.221397 2.448997 6.842305 0.000000 9.612959 4.633717 2.903895 4.448924 2.509127 5.579619 1.419466 8.221394 2.489854 6.842282 2.448998 5.789051 0.000000 1.831925 11.083091 5.355178 3.713039 6.043160 2.439060 7.415566 1.414983 10.266597 1.403114 8.409508 2.802383 8.018636 0.000000 11.083082 1.831925 5.355140 6.043162 3.713040 7.415570 2.439059 10.266607 1.414983 8.409505 1.403114 8.018652 2.802384 9.750353 0.000000 4.101424 11.014867 4.265417 3.772739 5.841044 2.440479 6.989394 1.419149 9.615427 2.799440 8.244514 1.409799 7.166516 2.395675 9.428382 0.000000 11.014844 4.101424 4.265359 5.841024 3.772733 6.989376 2.440478 9.615421 1.419149 8.244492 2.799442 7.166512 1.409798 9.428366 2.395676 8.528407 0.000000 6.540412 6.540410 1.264839 1.406614 1.406613 2.537260 2.537250 5.317334 5.317315 3.769821 3.769818 3.072814 3.072788 4.967090 4.967081 4.477471 4.477445 0.000000 3.148739 13.254396 6.780118 5.817300 8.085843 4.396955 9.347372 1.514367 12.072745 3.875865 10.507488 3.876483 9.661209 2.572082 11.769214 2.563841 11.042733 6.810357 0.000000 13.254378 3.148735 6.780063 8.085832 5.817297 9.347361 4.396952 12.072743 1.514367 10.507473 3.875864 9.661210 3.876482 11.769204 2.572081 11.042736 2.563841 6.810337 13.527580 0.000000 2.864250 9.392343 4.907739 2.646788 4.714791 2.195183 6.136833 3.460745 9.012309 1.096041 6.873296 3.450786 7.050375 2.165884 8.267809 3.895199 8.417793 4.051687 4.737856 10.525040 0.000000 9.392343 2.864251 4.907727 4.714812 2.646797 6.136855 2.195184 9.012332 3.460745 6.873308 1.096041 7.050407 3.450788 8.267822 2.165884 8.417824 3.895200 4.051695 10.525062 4.737854 6.529581 0.000000 5.724029 9.210833 2.192144 2.762695 4.188173 2.175330 5.109493 3.474710 7.559155 3.437009 6.463612 1.090372 5.078440 3.892755 7.522603 2.183821 6.404065 2.787209 4.747370 8.945692 4.355035 6.834853 0.000000 9.210798 5.724030 2.192076 4.188134 2.762680 5.109459 2.175328 7.559138 3.474712 6.463575 3.437009 5.078425 1.090373 7.522574 3.892757 6.404057 2.183824 2.787170 8.945680 4.747373 6.834806 4.355034 4.249671 0.000000 4.971561 11.667182 4.691473 4.662704 6.552720 3.427573 7.581335 2.163529 10.054639 3.895599 8.904041 2.160569 7.569663 3.391882 10.007559 1.096179 8.873465 5.152067 2.752402 11.426414 4.991378 9.180328 2.499333 6.699472 0.000000 11.667154 4.971560 4.691408 6.552694 4.662697 7.581309 3.427571 10.054626 2.163529 8.904012 3.895600 7.569649 2.160568 10.007536 3.391884 8.873457 1.096179 5.152037 11.426404 2.752404 9.180291 4.991379 6.699469 2.499337 9.091582 0.000000 5.093602 7.199735 3.245063 1.022173 2.443587 2.068660 3.860920 4.782659 6.729108 2.513173 4.605923 3.378598 4.862774 3.912681 5.992560 4.508981 6.192785 2.090091 6.270991 8.240625 2.287341 4.362166 3.762082 4.809596 5.482068 7.018733 0.000000 7.199713 5.093621 3.245058 2.443590 1.022173 3.860923 2.068664 6.729111 4.782666 4.605912 2.513186 4.862791 3.378597 5.992551 3.912694 6.192798 4.508984 2.090092 8.240627 6.271000 4.362141 2.287362 4.809630 3.762070 7.018752 5.482068 2.112908 0.000000 3.057115 13.711449 7.394831 6.300019 8.583898 4.911504 9.871945 2.176268 12.623491 4.236949 10.988898 4.528675 10.242659 2.903687 12.271493 3.298567 11.628540 7.354240 1.105562 14.087285 4.980106 10.954516 5.426365 9.560581 3.525931 12.040994 6.669227 8.676651 0.000000 3.056979 13.711359 7.394862 6.300026 8.583887 4.911513 9.871913 2.176269 12.623425 4.236913 10.988843 4.528722 10.242631 2.903630 12.271423 3.298625 11.628493 7.354274 1.105561 14.087205 4.980049 10.954458 5.426432 9.560576 3.526024 12.040952 6.669201 8.676627 1.773400 0.000000 4.246706 13.652358 6.898039 6.301772 8.470221 4.891832 9.645333 2.165571 12.263247 4.647341 10.884481 4.067081 9.801818 3.473259 12.083938 2.657999 11.146066 7.125347 1.102708 13.677292 5.604892 11.005613 4.745379 8.994657 2.383750 11.427570 6.888458 8.745269 1.789767 1.789769 0.000000 13.652340 4.246703 6.897983 8.470207 6.301770 9.645320 4.891833 12.263244 2.165573 10.884464 4.647343 9.801816 4.067084 12.083926 3.473260 11.146067 2.658003 7.125326 13.677291 1.102708 11.005589 5.604894 8.994664 4.745387 11.427578 2.383755 8.745264 6.888467 14.265743 14.265684 13.738772 0.000000 13.711314 3.057141 7.394747 8.583849 6.300012 9.871864 4.911498 12.623372 2.176267 10.988798 4.236955 10.242577 4.528661 12.271375 2.903698 11.628437 3.298553 7.354217 14.087151 1.105562 10.954419 4.980117 9.560524 5.426353 12.040893 3.525912 8.676610 6.669227 14.687125 14.579572 14.265610 1.789767 0.000000 13.711461 3.056942 7.394839 8.583919 6.300026 9.871977 4.911511 12.623542 2.176268 10.988917 4.236902 10.242718 4.528731 12.271522 2.903613 11.628605 3.298638 7.354257 14.087341 1.105560 10.954515 4.980030 9.560660 5.426448 12.041075 3.526046 8.676667 6.669217 14.579853 14.687215 14.265822 1.789769 1.773400 0.000000 0.9094410 0.0779762 0.0718832 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= 215 218 218 218 219 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 9424 LenP2D= 29428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 215 215 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1683.23022405240 -1683.15473318579 0.075490866608 -1683.53764152070 -0.382908334912 -1683.48256839267 0.055073128032 -1683.63923005339 -0.156661660714 -1683.69239027403 -0.053160220647 -1683.69321309942 -0.000822825387 -1683.69361950488 -0.000406405465 -1683.69364341908 -0.000023914197 -1683.69356527847 0.000078140611 -1683.69356814006 -0.000002861592 -1683.69356666315 0.000001476909 -1683.69356982989 -0.000003166733 -1683.69356991753 -0.000000087646 -1683.69356992125 -0.000000003716 -1683.69356992155 -0.000000000301 -1683.69356992155 -0.000000000002 -1683.69356992156 -0.000000000007 -1683.69356992 18 1.678274666776e+03 -7.152020877987e+03 2.196161197026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.74790686e-04 -5.16408065e-01 2.49937596e-04 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033520936 -0.032445333 0.000003422 0.033525103 -0.032444858 -0.000002508 0.000023989 0.064479108 -0.000018733 0.002362791 0.007718728 -0.000006709 -0.002357142 0.007740985 -0.000008157 0.015861408 -0.011250471 0.000000715 -0.015867333 -0.011266274 0.000000468 -0.002835683 0.006261600 -0.000000226 0.002844508 0.006238733 -0.000001058 0.004659092 0.002683554 0.000000159 -0.004677895 0.002684489 0.000000498 0.012571021 0.014985094 -0.000002177 -0.012582407 0.014981616 0.000002065 0.021924949 0.017812757 -0.000001504 -0.021915904 0.017826067 0.000002368 -0.002606104 0.000706740 0.000000030 0.002575906 0.000715012 -0.000001121 0.000025219 -0.072856395 0.000035480 -0.013216887 0.004517468 0.000000061 0.013216458 0.004524799 -0.000000276 0.001434704 -0.004794648 0.000000457 -0.001431744 -0.004792676 -0.000000371 -0.003171584 -0.005372965 0.000000995 0.003157575 -0.005380090 -0.000000639 -0.001421101 0.002278518 -0.000000146 0.001422448 0.002279478 0.000000103 0.001540253 -0.000030351 -0.000001684 -0.001542418 -0.000033324 -0.000001497 -0.002622077 -0.001398521 -0.001781904 -0.002621007 -0.001398821 0.001780857 0.002600946 0.003914289 -0.000000831 -0.002600538 0.003913577 0.000000863 0.002622965 -0.001398423 0.001781988 0.002621422 -0.001399460 -0.001780988 0.072856395 0.013233834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1683.71103141174 -1683.71107245551 -0.000041043764 -1683.71107008275 0.000002372754 -1683.71107336448 -0.000003281731 -1683.71107345413 -0.000000089644 -1683.71107346251 -0.000000008383 -1683.71107346423 -0.000000001720 -1683.71107346419 0.000000000040 -1683.71107346426 -0.000000000065 -1683.71107346 9 1.677318389263e+03 -7.101741060739e+03 2.171469166555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 32 H 1S 2S 33 H 1S 2S 34 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97463 1.01020 1.08736 0.92897 1.79358 1.79167 1.80232 0.22797 0.22817 0.22795 0.80682 0.78236 0.91132 0.79057 0.75110 0.98356 0.74383 1.22402 0.97463 1.01020 1.08736 0.92897 1.79358 1.79168 1.80232 0.22797 0.22817 0.22795 0.80677 0.78241 0.91132 0.79050 0.75118 0.98356 1.13250 0.85921 0.97048 0.86204 1.30802 1.01312 1.06870 0.44291 0.21709 0.40806 1.15909 0.83119 0.81749 0.75018 0.96078 0.97273 1.19729 0.15607 0.16547 0.49714 1.15909 0.83119 0.81749 0.75018 0.96078 0.97273 1.19729 0.15606 0.16549 0.49714 1.17439 0.81411 0.76574 0.30629 0.81145 0.94647 0.81266 -0.10110 -0.23278 0.19894 1.17439 0.81411 0.76574 0.30629 0.81146 0.94645 0.81266 -0.10111 -0.23277 0.19894 1.17438 0.81401 0.75614 0.36333 0.91361 0.88922 0.78210 -0.08322 -0.34349 0.19982 1.17438 0.81401 0.75614 0.36333 0.91361 0.88922 0.78210 -0.08321 -0.34349 0.19982 1.17429 0.81407 0.74328 0.54479 0.89909 0.92758 0.81817 0.09948 0.18976 0.25870 1.17429 0.81407 0.74328 0.54479 0.89909 0.92759 0.81817 0.09946 0.18978 0.25870 1.17433 0.81408 0.75112 0.54726 0.94462 0.91472 0.77188 0.07652 0.11668 0.23473 1.17433 0.81408 0.75112 0.54727 0.94463 0.91471 0.77188 0.07655 0.11665 0.23473 1.17450 0.81384 0.74387 0.70998 0.85242 0.83969 0.83938 0.04686 -0.02830 0.25408 1.17450 0.81384 0.74387 0.70997 0.85238 0.83973 0.83938 0.04685 -0.02829 0.25408 1.17440 0.81401 0.75306 0.56020 0.91560 0.93350 0.75799 0.06131 0.17164 0.25395 1.17440 0.81401 0.75306 0.56020 0.91560 0.93350 0.75799 0.06129 0.17167 0.25395 1.17445 0.81438 0.79029 0.12844 0.84440 0.86063 0.79274 0.13881 0.03217 0.14964 1.17419 0.81433 0.72290 0.72322 0.87005 0.93175 0.93221 0.14486 0.25040 0.23398 1.17419 0.81433 0.72290 0.72322 0.87006 0.93174 0.93221 0.14487 0.25039 0.23398 0.51193 0.24349 0.51193 0.24349 0.50517 0.18583 0.50517 0.18582 0.51515 0.24974 0.51515 0.24974 0.49966 0.20663 0.49966 0.20663 0.50619 0.24963 0.50619 0.24963 0.51163 0.26415 0.51163 0.26415 0.50619 0.24963 0.50619 0.24963 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 34 Cl Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.066399 -0.066399 -0.282140 -0.507438 -0.507439 0.503835 0.503830 0.534091 0.534092 -0.469210 -0.469211 -0.345961 -0.345956 -0.246309 -0.246309 -0.395673 -0.395678 0.274047 -0.797893 -0.797894 0.244586 0.244586 0.309007 0.309010 0.235105 0.235105 0.293715 0.293715 0.244185 0.244185 0.224223 0.224223 0.244185 0.244184 0.00000 -7.17260949e-06 -3.46461029e-01 4.72064172e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.8806 0.0000 0.8806 -134.9329 -123.2113 -136.8087 -0.0004 0.0006 0.0006 -3.2819 8.4397 -5.1577 -0.0004 0.0006 0.0006 0.3180 77.8371 -0.0130 0.1335 162.2722 -0.0081 0.1214 23.2211 -0.0058 0.0044 -16208.7876 -1441.5594 -158.4838 -1.0950 -0.1558 -0.7559 0.0568 -0.1920 0.0633 -2997.0813 -2842.8138 -298.9393 0.0393 -0.0639 -0.2515 0 -1683.7110735 9.869E-9 1.641E-4 -2.44004,6.2746931,-3.8346531,-0.0002773,0.0004723,0.0004253 C01 [X(C15H14Cl2N2O1)] -0.0000072 -0.346461 0.0000005 @ -0.000029482 -0.000057379 0.000000019 0.000029610 -0.000057450 0.000000001 -0.000002464 -0.000606961 -0.000012816 0.000094876 -0.000183105 -0.000006714 -0.000094742 -0.000184677 -0.000007144 -0.000181459 0.000192412 -0.000001625 0.000181889 0.000192145 -0.000001318 -0.000348852 -0.000259333 0.000000055 0.000348977 -0.000258884 0.000000184 0.000167154 -0.000357390 0.000000059 -0.000167603 -0.000357473 -0.000000136 -0.000076121 -0.000112587 -0.000000350 0.000076819 -0.000111415 -0.000000431 -0.000040753 0.000310163 0.000000158 0.000040420 0.000310331 0.000000521 0.000189005 0.000247308 0.000000067 -0.000188316 0.000247142 -0.000000290 -0.000000387 0.000901537 0.000032088 0.000290842 -0.000031768 -0.000000199 -0.000290859 -0.000032015 0.000000051 -0.000029718 0.000064832 -0.000000124 0.000029651 0.000064919 -0.000000056 0.000038994 0.000004660 0.000000205 -0.000037851 0.000004040 0.000000275 0.000016772 -0.000016047 0.000000032 -0.000016712 -0.000016103 0.000000014 -0.000073143 0.000030994 -0.000001355 0.000073331 0.000031067 -0.000001171 -0.000051119 0.000008598 -0.000017637 -0.000051087 0.000008745 0.000017815 -0.000044091 0.000003222 -0.000000009 0.000044075 0.000003166 0.000000053 0.000051157 0.000008543 0.000017641 0.000051184 0.000008766 -0.000017864 295.0792999999998 AuxInfo=1/0/N:19,20,16,17,12,13,10,11,8,9,6,7,14,15,18,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s6;s7;s6;s7;s1s8s10;s2s9s11;s8s12;s9s13;s3s4s5;s8;s9;s10;s11;s12;s13;s16;s17;s4;s5;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000183906 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.0792999999998 0 1 AuxInfo=1/0/N:19,20,16,17,12,13,10,11,8,9,6,7,14,15,18,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s6;s7;s6;s7;s1s8s10;s2s9s11;s8s12;s9s13;s3s4s5;s8;s9;s10;s11;s12;s13;s16;s17;s4;s5;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31577.inp" -scrdir="/scratch/" chk=000183906-Freq.chk nprocshared=4 mem=3GB #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 000183906 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000901 0.000164 0.001442 0.000618 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.599721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.2424050524 244 560 244 80 80 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 34 34 34 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 0 295.0792999999998 AuxInfo=1/0/N:19,20,16,17,12,13,10,11,8,9,6,7,14,15,18,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s6;s7;s6;s7;s1s8s10;s2s9s11;s8s12;s9s13;s3s4s5;s8;s9;s10;s11;s12;s13;s16;s17;s4;s5;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.253798 0.000000 7.082842 7.082811 0.000000 5.183393 7.445647 2.359995 0.000000 7.445633 5.183398 2.359986 2.331519 0.000000 4.105909 8.859565 2.981338 1.422428 3.708129 0.000000 8.859551 4.105908 2.981309 3.708125 1.422427 5.029729 0.000000 2.810196 11.740825 5.372859 4.303036 6.575832 2.882618 7.851689 0.000000 11.740808 2.810195 5.372808 6.575821 4.303033 7.851680 2.882615 10.604840 0.000000 2.770679 9.699482 4.380443 2.422545 4.723194 1.420782 6.122408 2.481840 8.996421 0.000000 9.699474 2.770680 4.380419 4.723201 2.422549 6.122417 1.420783 8.996435 2.481840 7.051137 0.000000 4.633717 9.612983 2.903949 2.509134 4.448946 1.419467 5.579637 2.489855 8.221397 2.448997 6.842305 0.000000 9.612959 4.633717 2.903896 4.448924 2.509128 5.579619 1.419466 8.221394 2.489854 6.842283 2.448998 5.789052 0.000000 1.831926 11.083091 5.355177 3.713039 6.043160 2.439060 7.415566 1.414983 10.266597 1.403114 8.409508 2.802383 8.018636 0.000000 11.083082 1.831925 5.355140 6.043162 3.713040 7.415570 2.439059 10.266607 1.414983 8.409505 1.403115 8.018652 2.802384 9.750353 0.000000 4.101424 11.014868 4.265417 3.772739 5.841044 2.440480 6.989395 1.419148 9.615427 2.799441 8.244515 1.409799 7.166516 2.395675 9.428383 0.000000 11.014844 4.101424 4.265359 5.841024 3.772733 6.989376 2.440477 9.615420 1.419149 8.244492 2.799442 7.166511 1.409797 9.428365 2.395676 8.528406 0.000000 6.540412 6.540410 1.264839 1.406614 1.406613 2.537260 2.537250 5.317334 5.317314 3.769821 3.769818 3.072814 3.072788 4.967090 4.967081 4.477471 4.477445 0.000000 3.148739 13.254396 6.780118 5.817300 8.085843 4.396955 9.347372 1.514368 12.072744 3.875865 10.507488 3.876482 9.661209 2.572082 11.769215 2.563841 11.042732 6.810357 0.000000 13.254378 3.148735 6.780064 8.085832 5.817297 9.347362 4.396952 12.072743 1.514368 10.507473 3.875864 9.661211 3.876482 11.769204 2.572081 11.042736 2.563842 6.810337 13.527580 0.000000 2.864250 9.392343 4.907739 2.646788 4.714791 2.195183 6.136834 3.460745 9.012309 1.096041 6.873296 3.450786 7.050375 2.165884 8.267810 3.895199 8.417793 4.051687 4.737855 10.525040 0.000000 9.392343 2.864251 4.907728 4.714812 2.646797 6.136855 2.195184 9.012332 3.460744 6.873308 1.096040 7.050408 3.450788 8.267822 2.165883 8.417825 3.895200 4.051695 10.525063 4.737854 6.529582 0.000000 5.724029 9.210833 2.192143 2.762694 4.188173 2.175330 5.109493 3.474709 7.559154 3.437009 6.463612 1.090372 5.078440 3.892755 7.522603 2.183821 6.404065 2.787209 4.747370 8.945692 4.355034 6.834853 0.000000 9.210798 5.724031 2.192076 4.188134 2.762680 5.109459 2.175327 7.559138 3.474712 6.463574 3.437009 5.078425 1.090374 7.522573 3.892757 6.404056 2.183824 2.787170 8.945680 4.747374 6.834806 4.355034 4.249670 0.000000 4.971561 11.667182 4.691472 4.662704 6.552720 3.427573 7.581335 2.163529 10.054638 3.895599 8.904041 2.160569 7.569662 3.391882 10.007559 1.096179 8.873464 5.152067 2.752403 11.426414 4.991378 9.180328 2.499333 6.699471 0.000000 11.667154 4.971560 4.691409 6.552693 4.662697 7.581309 3.427571 10.054625 2.163529 8.904012 3.895600 7.569649 2.160567 10.007535 3.391883 8.873457 1.096179 5.152037 11.426404 2.752405 9.180291 4.991378 6.699468 2.499337 9.091581 0.000000 5.093602 7.199735 3.245063 1.022173 2.443587 2.068659 3.860921 4.782658 6.729108 2.513173 4.605923 3.378598 4.862774 3.912681 5.992560 4.508981 6.192784 2.090091 6.270991 8.240625 2.287341 4.362166 3.762081 4.809596 5.482067 7.018733 0.000000 7.199713 5.093622 3.245058 2.443590 1.022173 3.860923 2.068664 6.729110 4.782666 4.605912 2.513187 4.862791 3.378597 5.992551 3.912694 6.192798 4.508983 2.090091 8.240627 6.271000 4.362141 2.287362 4.809629 3.762069 7.018751 5.482068 2.112908 0.000000 3.057115 13.711449 7.394830 6.300019 8.583898 4.911504 9.871945 2.176268 12.623490 4.236949 10.988898 4.528674 10.242659 2.903687 12.271493 3.298567 11.628539 7.354240 1.105562 14.087285 4.980105 10.954517 5.426365 9.560581 3.525932 12.040994 6.669227 8.676650 0.000000 3.056978 13.711359 7.394862 6.300026 8.583887 4.911513 9.871913 2.176269 12.623424 4.236913 10.988843 4.528721 10.242632 2.903630 12.271423 3.298625 11.628493 7.354274 1.105560 14.087206 4.980048 10.954459 5.426432 9.560576 3.526024 12.040952 6.669201 8.676627 1.773400 0.000000 4.246706 13.652358 6.898039 6.301772 8.470221 4.891832 9.645333 2.165571 12.263247 4.647341 10.884481 4.067080 9.801818 3.473259 12.083938 2.657999 11.146065 7.125347 1.102707 13.677292 5.604892 11.005613 4.745379 8.994656 2.383750 11.427569 6.888458 8.745268 1.789768 1.789769 0.000000 13.652340 4.246703 6.897984 8.470207 6.301771 9.645320 4.891833 12.263244 2.165574 10.884465 4.647343 9.801816 4.067084 12.083926 3.473260 11.146067 2.658003 7.125326 13.677291 1.102708 11.005589 5.604893 8.994664 4.745387 11.427578 2.383755 8.745264 6.888468 14.265744 14.265685 13.738772 0.000000 13.711314 3.057141 7.394747 8.583849 6.300012 9.871864 4.911498 12.623371 2.176267 10.988798 4.236955 10.242577 4.528661 12.271375 2.903698 11.628437 3.298553 7.354217 14.087151 1.105561 10.954419 4.980117 9.560523 5.426353 12.040892 3.525911 8.676611 6.669228 14.687125 14.579572 14.265610 1.789766 0.000000 13.711461 3.056942 7.394839 8.583919 6.300026 9.871977 4.911510 12.623542 2.176269 10.988917 4.236902 10.242718 4.528731 12.271522 2.903613 11.628605 3.298638 7.354257 14.087341 1.105560 10.954515 4.980030 9.560659 5.426449 12.041075 3.526046 8.676668 6.669217 14.579853 14.687215 14.265821 1.789769 1.773399 0.000000 C15H14Cl2N2O 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 0 295.0792999999998 AuxInfo=1/0/N:19,20,16,17,12,13,10,11,8,9,6,7,14,15,18,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s6;s7;s6;s7;s1s8s10;s2s9s11;s8s12;s9s13;s3s4s5;s8;s9;s10;s11;s12;s13;s16;s17;s4;s5;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9094409 0.0779762 0.0718832 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= 12246 NPrTT= 61186 LenC2= 9424 LenP2D= 29428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 215 215 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1683.27442621776 -1683.12301326909 0.151412948676 -1683.54226313362 -0.419249864533 -1683.53212386664 0.010139266977 -1683.64201247449 -0.109888607844 -1683.70899488475 -0.066982410260 -1683.71036094278 -0.001366058029 -1683.71086096200 -0.000500019221 -1683.71094163778 -0.000080675784 -1683.71094670159 -0.000005063805 -1683.71106848981 -0.000121788222 -1683.71107296318 -0.000004473370 -1683.71107119392 0.000001769254 -1683.71107338626 -0.000002192337 -1683.71107346296 -0.000000076699 -1683.71107346606 -0.000000003101 -1683.71107346629 -0.000000000231 -1683.71107346630 -0.000000000004 -1683.71107346629 0.000000000002 -1683.71107347 19 1.677318391361e+03 -7.101741019035e+03 2.171469149156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.19D+02 1.99D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.56D+02 3.36D+00. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.44D-01 8.94D-02. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.32D-04 2.36D-03. 80 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.12D-07 3.91D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 9.14D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.44D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.098 0.000 204.026 -0.008 0.008 85.305 571.553 0.000 441.829 -0.011 0.021 128.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2595.200S 2017-10-14T19:02:12.000+02:00 -100.70550 -100.70550 -18.75155 -14.06012 -14.06011 -10.05309 -9.97132 -9.97132 -9.97005 -9.97005 -9.92919 -9.92919 -9.92642 -9.92642 -9.91631 -9.91631 -9.90868 -9.90868 -9.89781 -9.89781 -9.18455 -9.18454 -7.01013 -7.01013 -6.99670 -6.99670 -6.99630 -6.99630 -0.98327 -0.89174 -0.87302 -0.81398 -0.80982 -0.76437 -0.75699 -0.72155 -0.70542 -0.67610 -0.67549 -0.65120 -0.62359 -0.59195 -0.57703 -0.57041 -0.54709 -0.52962 -0.51614 -0.49968 -0.47524 -0.43779 -0.43225 -0.43058 -0.42437 -0.41826 -0.39990 -0.39414 -0.38961 -0.38681 -0.38488 -0.38189 -0.37109 -0.35567 -0.35067 -0.35039 -0.33735 -0.33473 -0.33459 -0.31955 -0.31575 -0.31175 -0.29819 -0.27214 -0.27198 -0.27179 -0.26765 -0.23066 -0.22801 -0.22763 -0.21114 -0.19455 -0.06008 -0.05001 -0.04951 -0.03244 -0.02185 -0.01892 0.00645 0.00665 0.06317 0.08966 0.09218 0.09642 0.10285 0.10333 0.10883 0.11952 0.13039 0.13219 0.14608 0.14676 0.15285 0.15697 0.15750 0.17263 0.17688 0.17688 0.18936 0.20005 0.22190 0.22714 0.23216 0.23468 0.23696 0.24272 0.24398 0.24771 0.25005 0.26162 0.27847 0.27869 0.28100 0.29222 0.29337 0.29810 0.31598 0.32544 0.32835 0.33055 0.33656 0.34315 0.34657 0.35518 0.36071 0.36568 0.36613 0.36838 0.37445 0.37791 0.38256 0.39778 0.40070 0.40384 0.41294 0.41707 0.42552 0.42892 0.43047 0.43067 0.44304 0.45852 0.48192 0.49529 0.49977 0.50288 0.50585 0.51050 0.53839 0.54245 0.54843 0.57063 0.57553 0.60037 0.61402 0.61593 0.62435 0.62709 0.66449 0.68268 0.69050 0.69318 0.69569 0.69578 0.71043 0.71604 0.71699 0.77536 0.78285 0.79872 0.80466 0.81398 0.85299 0.85833 0.89146 0.89637 0.89787 0.92457 0.92661 0.94704 0.95914 0.97040 0.99227 1.00599 1.01305 1.01360 1.06354 1.06428 1.06720 1.07435 1.08113 1.10307 1.12091 1.12706 1.13779 1.14129 1.16905 1.23191 1.27583 1.28148 1.29344 1.30456 1.34697 1.36672 1.41213 1.48035 1.51031 1.72789 5.87574 5.87582 5.91117 5.91142 5.92704 5.92748 8.82225 8.83197 22.25726 22.30061 22.39523 22.52849 22.53100 22.56816 22.57222 22.61168 22.61312 22.65927 22.65951 22.68812 22.68909 22.77448 22.77964 31.45522 31.51008 41.54247 217.72617 217.73716 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 34 Cl Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.066399 -0.066399 -0.282140 -0.507438 -0.507439 0.503834 0.503830 0.534090 0.534091 -0.469211 -0.469212 -0.345961 -0.345956 -0.246309 -0.246309 -0.395673 -0.395678 0.274047 -0.797893 -0.797894 0.244586 0.244587 0.309007 0.309010 0.235106 0.235106 0.293715 0.293715 0.244185 0.244185 0.224223 0.224223 0.244186 0.244184 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 Cl O N N C C C C C C C C C C C C C C C -0.066399 -0.066399 -0.282140 -0.213723 -0.213723 0.503834 0.503830 0.534090 0.534091 -0.224625 -0.224625 -0.036954 -0.036946 -0.246309 -0.246309 -0.160568 -0.160573 0.274047 -0.085300 -0.085301 0.00000 3.55504027e-05 3.46458300e-01 5.92636690e-07 3.82098306e+02 4.08920403e-05 2.04026146e+02 -7.64202892e-03 8.32327748e-03 8.53051949e+01 0.0013 0.0016 0.0019 2.2584 6.4658 12.1637 20.3684 26.1451 49.8342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2137 25.3355 49.8342 61.5964 69.6441 112.5815 113.7690 139.7520 141.1444 141.5967 157.6344 186.3435 188.1330 231.4834 235.6429 272.4172 300.9841 315.1078 330.2246 391.2975 398.2199 436.3793 439.7055 439.8665 456.0233 458.2790 469.2495 578.2778 586.1491 588.8331 618.1876 664.7103 685.6798 695.7721 697.9226 701.2804 737.5877 780.0313 789.5767 841.0792 842.7265 855.7042 858.1203 863.8501 898.2015 979.6793 981.2554 996.9206 998.4091 1015.4223 1025.9541 1030.4999 1046.6339 1046.6709 1156.3770 1156.6401 1179.1576 1214.3098 1218.1857 1255.0488 1264.2650 1286.6042 1301.7512 1344.6230 1356.1745 1400.2021 1402.2674 1405.6343 1406.5905 1462.7571 1462.7693 1463.6112 1468.0460 1491.5932 1491.6854 1507.4414 1517.3687 1580.3498 1586.3980 1625.4247 1626.7670 1652.0892 2983.6057 2983.6677 3062.0463 3062.0570 3094.3236 3094.3324 3133.5676 3133.6656 3136.3945 3136.4544 3202.6205 3202.8719 3519.9713 3532.4332 5.8849 5.3909 7.8581 4.6163 8.8621 1.1621 1.1215 2.6010 2.5636 8.2132 9.4911 5.5435 4.1606 4.3383 6.0087 4.5305 10.1566 2.6762 3.8674 7.1608 8.1683 2.3921 3.9057 3.0440 3.6854 1.9139 7.6907 3.0700 6.3155 4.2424 1.3566 7.4970 7.5565 6.7290 2.7729 3.3791 4.7512 7.0017 5.0804 1.2886 1.2905 1.6165 1.6081 6.6325 5.6864 1.3159 1.3125 1.4488 1.4662 7.0323 3.0857 2.8428 1.5072 1.5072 1.3096 1.2779 2.6649 1.6558 1.8104 2.8353 1.8019 1.6083 2.2031 3.9406 4.4086 2.3983 1.6236 1.6746 2.3855 1.0446 1.0445 1.2936 1.2082 2.8748 1.8874 2.0940 2.7599 4.1814 4.6598 7.3456 6.6839 3.8786 1.0370 1.0370 1.0974 1.0974 1.0995 1.0995 1.0919 1.0919 1.0915 1.0915 1.0943 1.0942 1.0767 1.0757 0.0014 0.0020 0.0115 0.0103 0.0253 0.0087 0.0086 0.0299 0.0301 0.0970 0.1390 0.1134 0.0868 0.1370 0.1966 0.1981 0.5421 0.1566 0.2485 0.6460 0.7632 0.2684 0.4449 0.3470 0.4516 0.2368 0.9978 0.6049 1.2784 0.8667 0.3055 1.9516 2.0932 1.9193 0.7958 0.9791 1.5229 2.5100 1.8661 0.5371 0.5400 0.6974 0.6977 2.9161 2.7029 0.7441 0.7446 0.8483 0.8611 4.2721 1.9136 1.7787 0.9728 0.9728 1.0318 1.0073 2.1831 1.4385 1.5829 2.6313 1.6969 1.5686 2.1996 4.1977 4.7773 2.7704 1.8810 1.9494 2.7808 1.3168 1.3168 1.6327 1.5342 3.7684 2.4744 2.8035 3.7439 6.1529 6.9093 11.4344 10.4215 6.2373 5.4389 5.4391 6.0624 6.0624 6.2027 6.2028 6.3170 6.3175 6.3260 6.3262 6.6132 6.6135 7.8603 7.9081 0.0000 0.0150 0.0614 0.0000 13.4755 2.4147 0.0001 1.3031 0.0001 8.1071 0.0017 4.6550 0.0000 3.3881 2.8972 1.6063 3.3459 0.0000 1.4545 3.0506 1.5078 0.0000 7.4889 12.8272 0.9265 0.0000 27.3583 58.7029 2.7373 0.0000 101.8106 8.0624 18.6292 35.3453 0.0000 0.7243 7.0314 0.6170 2.4176 0.0000 5.4767 0.0000 147.3372 32.6546 8.6512 0.0000 10.0843 50.9700 2.3320 41.7057 56.7528 13.2050 0.0046 16.1544 0.1457 6.6797 447.0247 51.1899 2.7264 63.0527 21.0808 97.8477 13.7359 23.9152 373.2533 1.0657 59.7432 4.3373 3.2337 0.0271 28.3335 9.8087 96.4708 357.3288 18.2799 1143.8044 5.1057 179.3074 96.7999 164.2680 3.0244 93.7815 55.0533 7.3979 6.6950 24.2555 0.5599 31.4940 16.0775 16.6160 0.3090 12.9593 15.2384 0.3118 6.9238 16.8180 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 -0.32 0.00 0.00 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