Gaussian 09 GINC-KIMIK2069 CBGUSER 000290471 EM64L-G09RevD.01 12-Apr-2018 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 241.58959999999985 0 1 AuxInfo=1/0/N:17,14,15,11,12,9,10,16,7,8,13,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:27ClOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2;s4;s5s6;s8;s2s9;s7;s7;s3s4s5;s11;s12;s1s14s15;s10;s4;s9;s5;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24261.inp" -scrdir="/scratch/" chk=000290471.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 000290471 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 14 14 15 15 17 17 17 16 6 10 13 7 13 18 8 13 20 8 11 12 9 10 19 17 14 21 15 22 16 23 16 24 25 26 27 1.724 1.392 1.4032 1.2074 1.4314 1.4227 1.0199 1.409 1.4315 1.0192 1.3523 1.4126 1.4071 1.4586 1.3713 1.0685 1.4653 1.3943 1.0875 1.394 1.0978 1.3971 1.0907 1.3977 1.0918 1.1013 1.1048 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 13 8 8 13 2 4 4 11 5 5 6 8 8 10 2 2 9 7 7 14 7 7 15 3 3 4 11 11 16 12 12 16 1 1 14 10 10 10 25 25 26 2 4 4 4 5 5 5 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 17 17 17 10 13 18 18 13 20 20 8 11 12 12 6 9 9 10 19 19 9 17 17 14 21 21 15 22 22 4 5 5 16 23 23 16 24 24 14 15 15 25 26 27 26 27 27 108.6747 124.3384 115.6117 120.0499 123.5688 115.1533 121.2779 107.1802 116.7248 122.7699 120.5053 127.1828 122.7494 110.0678 104.6871 126.3816 128.9313 109.3901 115.0858 135.5241 119.6459 120.9884 119.3657 119.5707 120.7376 119.6917 124.4989 123.7176 111.7836 119.1649 120.3659 120.4691 119.37 120.145 120.4851 119.0624 119.1944 121.7432 112.0635 111.5585 111.559 107.4725 107.4724 106.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 13 13 18 18 7 7 18 18 13 13 20 20 8 8 20 20 2 2 4 4 12 12 4 4 11 11 5 5 6 6 8 8 19 19 2 2 2 9 9 9 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 24 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 10 10 7 7 7 7 13 13 13 13 8 8 8 8 13 13 13 13 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 17 11 12 11 12 3 5 3 5 6 9 6 9 3 4 3 4 5 9 14 21 14 21 15 22 15 22 10 19 10 19 2 17 2 17 25 26 27 25 26 27 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 14 0.0051 -0.0034 179.9974 -179.8537 0.1606 0.0873 -179.8983 -0.0126 -179.9986 -179.9512 0.0628 -0.0247 179.9773 179.9554 -0.0427 0.0147 -179.9991 -179.9642 0.022 179.9968 -0.0049 -179.9802 0.0251 0.0058 -179.9889 179.9799 -0.0323 -0.0053 179.9826 -179.9988 -0.0012 0.0028 -179.9996 0.0004 179.9994 -179.9971 0.0019 179.98 -59.4574 59.4173 -0.0189 120.5436 -120.5817 -0.002 -179.9978 179.9928 -0.0031 0.001 179.9993 -179.987 0.0113 179.9997 -0.0024 -0.0045 179.9935 -179.9992 0.0029 0.0025 -179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6523 LenP2D= 21293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.92D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01225 0.01275 0.01277 0.01336 0.01392 0.01418 0.01571 0.01573 0.01628 0.01716 0.01759 0.01925 0.01978 0.02041 0.02079 0.02098 0.02115 0.02123 0.02134 0.02145 0.02148 0.05348 0.07543 0.07546 0.12028 0.14198 0.16000 0.16000 0.16000 0.16000 0.16004 0.16020 0.16051 0.16066 0.16392 0.18322 0.22001 0.22120 0.23142 0.23723 0.24458 0.24779 0.24991 0.25000 0.25130 0.28009 0.28964 0.33076 0.33161 0.33217 0.33548 0.33684 0.34630 0.34734 0.35108 0.36179 0.36386 0.37480 0.39965 0.40374 0.41027 0.41722 0.41971 0.43096 0.44350 0.44453 0.44495 0.44571 0.45152 0.46175 0.49763 0.51093 0.55110 0.56551 0.91222 RFO step: Lambda=-2.88900032D-07. 1 2 0.00044138 0.00000010 0.00000013 0.00000011 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 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 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 3.44977 2.80871 2.63920 2.37259 2.68966 2.65990 1.93123 2.65314 2.67762 1.92911 2.57771 2.68673 2.68562 2.73212 2.61190 2.05573 2.82427 2.66321 2.07443 2.66688 2.06176 2.66055 2.06649 2.65877 2.06680 2.08163 2.08761 2.08760 1.91154 2.21759 2.00027 2.06532 2.20101 2.00211 2.08007 1.79108 2.04515 2.15299 2.08504 2.16530 2.14078 1.97710 1.84105 2.22441 2.21772 1.90400 2.03736 2.34183 2.10859 2.09795 2.07665 2.08889 2.08953 2.10476 2.18268 2.15288 1.94762 2.07338 2.10355 2.10625 2.09212 2.09113 2.09993 2.07964 2.08521 2.11834 1.92809 1.93567 1.93567 1.89399 1.89400 1.87482 0.00000 -0.00001 3.14158 3.14157 -0.00002 -0.00007 3.14153 0.00028 3.14145 -3.14127 -0.00010 -0.00023 3.14139 3.14138 -0.00019 -0.00012 -3.14130 3.14146 0.00028 -3.14157 0.00000 -3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14157 -0.00004 -0.00001 3.14157 0.00001 -3.14157 -3.14157 0.00003 3.14134 -1.04110 1.04058 -0.00027 2.10048 -2.10102 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00006 0.00003 0.00013 0.00013 -0.00013 -0.00007 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00002 0.00002 0.00005 -0.00008 0.00001 -0.00004 -0.00001 0.00005 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00006 0.00003 -0.00008 0.00003 0.00006 0.00000 -0.00006 -0.00003 0.00004 -0.00001 0.00006 -0.00005 -0.00001 -0.00006 0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00007 -0.00004 -0.00003 0.00006 0.00005 -0.00011 -0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 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 -0.00002 -0.00063 0.00041 0.00004 -0.00013 0.00003 -0.00001 -0.00011 0.00010 -0.00002 -0.00005 0.00005 0.00005 0.00001 0.00000 0.00012 0.00001 -0.00007 0.00006 -0.00001 -0.00002 0.00014 0.00007 0.00010 0.00007 0.00002 0.00001 0.00001 0.00012 0.00007 0.00000 -0.00007 0.00010 0.00002 -0.00012 0.00010 0.00005 0.00001 -0.00006 -0.00004 0.00006 -0.00003 0.00003 -0.00007 0.00005 -0.00022 -0.00001 0.00023 0.00003 0.00004 -0.00006 -0.00001 0.00011 -0.00010 0.00004 0.00000 -0.00004 0.00013 -0.00009 -0.00005 0.00015 -0.00010 -0.00006 0.00013 0.00011 -0.00025 -0.00010 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00012 0.00015 -0.00014 0.00013 0.00001 0.00001 -0.00001 -0.00002 0.00012 -0.00015 0.00014 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00048 0.00002 0.00008 -0.00020 -0.00020 0.00004 0.00007 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00009 0.00004 -0.00005 0.00012 -0.00011 -0.00001 -0.00006 -0.00003 0.00000 0.00003 -0.00006 0.00004 -0.00001 -0.00005 -0.00005 -0.00013 -0.00006 0.00025 -0.00019 0.00019 0.00021 -0.00039 0.00007 0.00021 0.00001 -0.00022 -0.00001 0.00013 -0.00012 0.00023 -0.00021 -0.00002 -0.00005 0.00017 -0.00012 0.00011 -0.00003 -0.00008 0.00005 0.00010 -0.00015 0.00006 0.00009 -0.00015 0.00017 -0.00006 -0.00011 0.00020 -0.00010 -0.00011 0.00016 0.00016 -0.00031 -0.00024 -0.00004 -0.00004 0.00012 0.00012 0.00009 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00004 0.00004 0.00004 0.00004 0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00004 0.00001 -0.00001 0.00004 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 -0.00029 -0.00015 0.00043 0.00011 -0.00034 -0.00016 0.00003 -0.00004 0.00008 0.00002 -0.00006 0.00003 0.00008 -0.00008 0.00004 0.00007 0.00013 -0.00018 0.00004 -0.00007 -0.00005 0.00014 0.00010 0.00004 0.00010 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00026 -0.00027 0.00028 0.00023 -0.00051 0.00018 0.00026 0.00003 -0.00029 -0.00005 0.00020 -0.00015 0.00026 -0.00028 0.00002 -0.00027 0.00016 0.00011 0.00014 0.00000 -0.00014 0.00005 0.00021 -0.00026 0.00010 0.00008 -0.00019 0.00030 -0.00015 -0.00015 0.00036 -0.00019 -0.00016 0.00029 0.00027 -0.00056 -0.00034 -0.00004 -0.00004 0.00016 0.00016 0.00013 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00016 0.00016 -0.00017 0.00014 0.00005 0.00005 0.00002 0.00002 0.00013 -0.00018 0.00016 -0.00015 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00006 0.00001 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44948 2.80856 2.63963 2.37271 2.68933 2.65974 1.93126 2.65310 2.67771 1.92914 2.57765 2.68675 2.68569 2.73204 2.61193 2.05580 2.82440 2.66303 2.07447 2.66681 2.06171 2.66069 2.06659 2.65881 2.06691 2.08163 2.08757 2.08757 1.91153 2.21760 2.00053 2.06505 2.20129 2.00234 2.07956 1.79125 2.04542 2.15302 2.08475 2.16525 2.14098 1.97695 1.84131 2.22413 2.21774 1.90373 2.03752 2.34193 2.10873 2.09795 2.07651 2.08894 2.08974 2.10451 2.18279 2.15297 1.94743 2.07369 2.10340 2.10609 2.09248 2.09093 2.09977 2.07993 2.08548 2.11778 1.92775 1.93563 1.93562 1.89415 1.89416 1.87495 0.00002 -0.00002 3.14157 3.14158 -0.00001 -0.00004 3.14156 0.00012 -3.14157 -3.14145 0.00005 -0.00018 3.14144 3.14140 -0.00017 0.00002 -3.14148 -3.14156 0.00013 -3.14159 -0.00002 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00003 0.00001 3.14159 0.00001 -3.14158 -3.14157 0.00003 3.14135 -1.04114 1.04064 -0.00025 2.10045 -2.10096 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000035 0.001183 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.866125e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 14 14 15 15 17 17 17 16 6 10 13 7 13 18 8 13 20 8 11 12 9 10 19 17 14 21 15 22 16 23 16 24 25 26 27 1.8255 1.4863 1.3966 1.2555 1.4233 1.4076 1.022 1.404 1.4169 1.0208 1.3641 1.4218 1.4212 1.4458 1.3822 1.0878 1.4945 1.4093 1.0977 1.4113 1.091 1.4079 1.0935 1.407 1.0937 1.1015 1.1047 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 7 7 13 8 8 13 2 4 4 11 5 5 6 8 8 10 2 2 9 7 7 14 7 7 15 3 3 4 11 11 16 12 12 16 1 1 14 10 10 10 25 25 26 2 4 4 4 5 5 5 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 17 17 17 10 13 18 18 13 20 20 8 11 12 12 6 9 9 10 19 19 9 17 17 14 21 21 15 22 22 4 5 5 16 23 23 16 24 24 14 15 15 25 26 27 26 27 27 109.5233 127.0588 114.6071 118.3341 126.1084 114.7123 119.1793 102.621 117.1787 123.3573 119.464 124.0625 122.6578 113.2797 105.4845 127.4495 127.0659 109.0913 116.7319 134.1767 120.8133 120.2034 118.9833 119.6848 119.7212 120.5941 125.0586 123.351 111.5904 118.7962 120.5248 120.679 119.8699 119.8127 120.3174 119.1546 119.4736 121.3718 110.4713 110.906 110.9055 108.5175 108.518 107.4194 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 10 6 6 13 13 18 18 7 7 18 18 13 13 20 20 8 8 20 20 2 2 4 4 12 12 4 4 11 11 5 5 6 6 8 8 19 19 2 2 2 9 9 9 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 10 10 7 7 7 7 13 13 13 13 8 8 8 8 13 13 13 13 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 17 11 12 11 12 3 5 3 5 6 9 6 9 3 4 3 4 5 9 14 21 14 21 15 22 15 22 10 19 10 19 2 17 2 17 25 26 27 25 26 27 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 0.0002 -0.0004 179.9991 179.9985 -0.0012 -0.004 179.9963 0.0158 -180.0082 -179.9815 -0.0056 -0.013 179.9882 179.9877 -0.0111 -0.0067 -179.9831 -180.0074 0.0162 -179.9988 0.0001 -179.9996 0.0 0.0001 179.9997 179.9994 -0.0003 -0.0003 180.0 179.9986 -0.0023 -0.0003 179.9988 0.0004 -179.999 -179.9987 0.0019 179.9854 -59.6506 59.621 -0.0152 120.3488 -120.3796 0.0 180.0 -179.9996 0.0004 0.0003 -179.9999 -180.0 -0.0002 180.0 0.0 0.0001 180.0 179.9998 -0.0001 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.58959999999985 AuxInfo=1/0/N:17,14,15,11,12,9,10,16,7,8,13,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:27ClOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2;s4;s5s6;s8;s2s9;s7;s7;s3s4s5;s11;s12;s1s14s15;s10;s4;s9;s5;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.001199 0.000000 6.783267 4.219449 0.000000 5.927724 5.726334 2.329704 0.000000 8.197242 3.584981 2.329285 2.363195 0.000000 9.610915 1.391960 2.832135 4.413907 2.473206 0.000000 4.497904 6.872926 2.919914 1.431366 3.732400 5.503174 0.000000 9.371999 2.208661 2.885733 3.704693 1.408952 1.352274 4.997833 0.000000 10.700130 2.264266 4.341711 4.871946 2.517142 2.304267 6.249135 1.458570 0.000000 11.584957 1.403168 4.930089 5.935670 3.592259 2.270950 7.238417 2.240992 1.371278 0.000000 3.989295 8.124509 4.314100 2.421348 4.766444 6.783556 1.412628 6.125453 7.248867 8.352377 0.000000 3.992158 7.009167 2.792937 2.491812 4.404358 5.618758 1.407120 5.448127 6.834861 7.627414 2.448168 0.000000 6.872562 4.365975 1.207354 1.422691 1.431473 3.019932 2.523931 2.502934 3.845896 4.733795 3.764089 2.995516 0.000000 2.695212 9.299455 5.276218 3.707010 6.070176 7.928674 2.426552 7.390299 8.575863 9.629645 1.394314 2.816588 4.944624 0.000000 2.697487 8.344462 4.128287 3.751378 5.789631 6.959972 2.420589 6.839784 8.228818 9.008857 2.812137 1.394005 4.387884 2.441401 0.000000 1.723977 9.379185 5.183342 4.203930 6.480644 7.987336 2.773928 7.678787 8.988753 9.903281 2.407239 2.409995 5.175946 1.397144 1.397721 0.000000 13.048845 2.420648 6.367863 7.384062 5.028661 3.619629 8.699907 3.702303 2.625861 1.465328 9.794972 9.086242 6.198741 11.084434 10.464285 11.368523 0.000000 6.399935 6.074860 3.221222 1.019904 2.504740 4.866386 2.085934 3.913376 4.842916 6.050385 2.530728 3.370359 2.125429 3.921826 4.506348 4.705693 7.448199 0.000000 11.001108 3.306939 5.012609 5.078628 2.872968 3.327703 6.504140 2.262288 1.068493 2.205337 7.338052 7.275364 4.299762 8.710320 8.656704 9.277402 3.094462 4.830442 0.000000 8.450914 4.249986 3.230828 2.528965 1.019221 3.327508 3.959592 2.060268 2.648721 3.936762 4.737761 4.891675 2.145439 6.111334 6.229805 6.728373 5.274040 2.240690 2.600325 0.000000 4.843105 8.304614 4.849450 2.639026 4.780457 7.029833 2.181729 6.186321 7.143291 8.349744 1.087462 3.437764 4.061713 2.147972 3.899581 3.391627 9.751005 2.302811 7.073477 4.519432 0.000000 4.857157 6.237574 2.074332 2.755247 4.114519 4.868572 2.182686 4.929438 6.372267 7.004165 3.446612 1.097776 2.694629 3.914359 2.159718 3.405573 8.438461 3.757257 6.953052 4.799556 4.352171 0.000000 2.844700 10.263252 6.317319 4.581430 6.926618 8.907751 3.420034 8.286080 9.400084 10.513674 2.161324 3.907227 5.897279 1.090703 3.426915 2.164965 11.955273 4.614230 9.444668 6.851253 2.478969 5.004980 0.000000 2.848914 8.689337 4.560376 4.645826 6.488114 7.335914 3.413526 7.402439 8.834333 9.489913 3.903853 2.159585 5.058136 3.427929 1.091771 2.166540 10.921344 5.479488 9.357657 7.038444 4.991273 2.486063 4.323920 0.000000 13.541929 3.372063 7.011498 7.729242 5.374743 4.409098 9.105581 4.188420 2.858092 2.138286 10.095131 9.636425 6.671733 11.430927 11.028191 11.836218 1.101255 7.649317 2.931383 5.414558 9.933592 9.082468 12.238882 11.566596 0.000000 13.472606 2.725002 6.762940 7.920423 5.604503 3.994129 9.195531 4.260396 3.332123 2.134800 10.328290 9.503076 6.693783 11.589959 10.862247 11.814196 1.104762 8.038809 3.848434 5.914664 10.329102 8.803898 12.483075 11.265212 1.778719 0.000000 13.472417 2.724720 6.762670 7.920401 5.604585 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22406 0.97423 1.01008 1.08568 0.92453 1.78477 1.80197 1.80241 0.22817 0.22702 0.22767 0.70161 0.91758 0.91579 0.55834 0.92132 0.96857 1.13259 0.85896 0.97782 0.90849 0.97054 1.15414 1.24445 0.18918 0.30921 0.44310 1.13244 0.85922 0.97476 0.83276 1.30784 1.05974 1.05190 0.40521 0.18439 0.37297 1.15911 0.83118 0.81601 0.75992 0.95528 0.96824 1.19817 0.17019 0.16382 0.50639 1.15909 0.83121 0.81772 0.74145 0.94559 0.97268 1.21056 0.15043 0.15593 0.50186 1.16020 0.82972 0.93441 0.79555 0.74962 1.07030 0.95250 0.02004 0.20412 0.28838 1.17438 0.81410 0.76675 0.29142 0.81478 0.94769 0.81454 -0.10067 -0.22525 0.19852 1.17434 0.81424 0.77829 0.23281 0.85898 0.87492 0.84377 -0.04498 0.01829 0.21369 1.17422 0.81420 0.74108 0.53388 0.87463 0.94878 0.85712 0.09021 0.23916 0.29577 1.17447 0.81402 0.78542 0.27846 0.93975 0.77078 0.81672 -0.13085 -0.02894 0.19049 1.17431 0.81410 0.74774 0.53473 0.91779 0.92576 0.80138 0.10059 0.16870 0.26380 1.17432 0.81408 0.75197 0.54480 0.95155 0.92202 0.76762 0.04895 0.09671 0.22972 1.17442 0.81433 0.79055 0.12339 0.84752 0.86996 0.79915 0.12174 0.04089 0.14001 1.17435 0.81408 0.75332 0.49712 0.93643 0.91758 0.77692 0.07556 0.01184 0.22549 1.17436 0.81403 0.75222 0.52732 0.91775 0.94314 0.76757 -0.04128 0.12936 0.22856 1.17435 0.81400 0.75277 0.60559 0.80473 0.94966 0.85114 -0.05066 0.01315 0.25616 1.17412 0.81437 0.72410 0.70943 0.87190 0.94889 0.94414 0.13656 0.22891 0.22463 0.49983 0.21181 0.51754 0.21192 0.49664 0.19931 0.51937 0.25252 0.50066 0.18664 0.51398 0.23331 0.51289 0.23130 0.50715 0.25267 0.50423 0.24034 0.50423 0.24034 -3.5001 7.4583 -0.0114 8.2388 -95.8925 -96.0414 -109.1767 -9.2731 0.0196 0.0045 4.4777 4.3288 -8.8065 -9.2731 0.0196 0.0045 -386.3959 34.6900 -0.0210 -15.2093 63.2757 -0.0413 -49.6198 -3.6795 -0.0724 0.0352 -10012.5998 -583.4364 -118.5595 130.5067 0.0213 81.9892 0.1010 -0.2333 0.1250 -1811.3433 -1846.1629 -141.2193 0.1988 0.0927 55.7238 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 0 241.58959999999985 AuxInfo=1/0/N:17,14,15,11,12,9,10,16,7,8,13,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:27ClOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2;s4;s5s6;s8;s2s9;s7;s7;s3s4s5;s11;s12;s1s14s15;s10;s4;s9;s5;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.304847 0.000000 7.014468 4.310009 0.000000 6.062799 5.752727 2.363852 0.000000 8.332742 3.599567 2.353745 2.335960 0.000000 9.819611 1.486307 2.825494 4.378699 2.444818 0.000000 4.641337 6.950107 2.988438 1.423308 3.712751 5.507872 0.000000 9.558876 2.226156 2.935813 3.687647 1.403979 1.364065 5.005761 0.000000 10.831625 2.263534 4.377724 4.820433 2.500423 2.347297 6.211982 1.445777 0.000000 11.800140 1.396606 4.999777 5.922812 3.596871 2.355214 7.256369 2.251139 1.382156 0.000000 4.106345 8.174388 4.389253 2.428129 4.734482 6.775613 1.421754 6.109350 7.172575 8.331325 0.000000 4.118428 7.189309 2.897360 2.503993 4.440626 5.703314 1.421166 5.535333 6.886318 7.746012 2.455366 0.000000 7.044206 4.421805 1.255522 1.407560 1.416938 3.003045 2.534099 2.514672 3.833309 4.759268 3.772891 3.053658 0.000000 2.796244 9.407513 5.387388 3.733419 6.067832 7.969532 2.461766 7.414674 8.535954 9.655473 1.409311 2.842829 4.986390 0.000000 2.799928 8.563643 4.254912 3.775863 5.837539 7.077795 2.449046 6.946477 8.294734 9.153567 2.819410 1.411252 4.461425 2.454414 0.000000 1.825537 9.560525 5.313289 4.237469 6.512138 8.080899 2.815802 7.755902 9.012131 10.002656 2.424845 2.439042 5.243389 1.407901 1.406959 0.000000 13.293146 2.462101 6.476456 7.386856 5.052115 3.750472 8.736902 3.737810 2.650104 1.494539 9.779788 9.240068 6.250436 11.119794 10.647084 11.493299 0.000000 6.515731 6.044598 3.247487 1.021961 2.449907 4.797854 2.069192 3.850891 4.736253 5.977439 2.520700 3.375896 2.095487 3.927789 4.518237 4.721876 7.377916 0.000000 11.090754 3.318097 5.067197 5.028571 2.882508 3.388714 6.451575 2.277360 1.087843 2.215009 7.233249 7.310578 4.298236 8.632774 8.695580 9.265756 3.086081 4.719223 0.000000 8.512632 4.256584 3.247963 2.468151 1.020843 3.311437 3.886947 2.052230 2.626966 3.933238 4.641632 4.876030 2.111936 6.037502 6.215754 6.690531 5.277045 2.142007 2.597019 0.000000 4.961987 8.290964 4.908727 2.643246 4.718540 6.979105 2.190141 6.122519 7.008674 8.262644 1.097739 3.453120 4.049562 2.165745 3.917120 3.416895 9.655603 2.285403 6.905003 4.390185 0.000000 4.979213 6.464778 2.179229 2.755286 4.171738 4.988384 2.178882 5.053697 6.471640 7.174340 3.443685 1.091035 2.760978 3.933854 2.179285 3.431678 8.654512 3.755746 7.040631 4.811485 4.355283 0.000000 2.929090 10.344908 6.425116 4.606206 6.909492 8.931762 3.454143 8.287935 9.328102 10.506002 2.178879 3.936363 5.930675 1.093542 3.444994 2.179245 11.947783 4.616792 9.327691 6.758606 2.496714 5.027392 0.000000 2.929186 8.958682 4.689447 4.670594 6.553332 7.489567 3.440557 7.540457 8.939425 9.683000 3.913099 2.173147 5.141605 3.442820 1.093705 2.174687 11.164576 5.493673 9.435189 7.043169 5.010791 2.510309 4.345027 0.000000 13.674202 3.389014 7.064842 7.657331 5.343672 4.498970 9.054389 4.176389 2.843273 2.144437 9.980293 9.703283 6.658345 11.357928 11.114226 11.855299 1.101549 7.500809 2.870250 5.359305 9.735313 9.218389 12.115892 11.714054 0.000000 13.747518 2.766788 6.878253 7.931050 5.627164 4.125072 9.247920 4.294069 3.348861 2.152287 10.329272 9.677802 6.752019 11.646790 11.072129 11.965237 1.104715 7.974547 3.834895 5.915639 10.246899 9.041847 12.497090 11.540459 1.790744 0.000000 13.747244 2.766572 6.878049 7.931026 5.627258 4.124955 9.247804 4.294105 3.348996 2.152280 10.329187 9.677583 6.751998 11.646645 11.071864 11.965011 1.104713 7.974598 3.835135 5.915868 10.246893 9.041596 12.496968 11.540136 1.790748 1.780861 0.000000 2.3693832 0.1161736 0.1108213 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6494 LenP2D= 21157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1198.54657358949 -1198.44284373076 0.103729858728 -1198.74452666788 -0.301682937120 -1198.74815570580 -0.003629037916 -1198.83373068956 -0.085574983768 -1198.86585754469 -0.032126855130 -1198.86730472517 -0.001447180475 -1198.86748575113 -0.000181025962 -1198.86752892278 -0.000043171653 -1198.86751606863 0.000012854153 -1198.86751558502 0.000000483607 -1198.86751641760 -0.000000832574 -1198.86751644420 -0.000000026599 -1198.86751649552 -0.000000051326 -1198.86751649743 -0.000000001903 -1198.86751649772 -0.000000000298 -1198.86751649774 -0.000000000018 -1198.86751649773 0.000000000008 -1198.86751650 18 1.194873974936e+03 -5.145003502668e+03 1.587510409981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37702929e+00 2.93432775e+00 -4.47409716e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046101230 -0.013045552 0.000018132 -0.025348892 0.007643610 -0.000011580 -0.001968119 -0.066465598 0.000120759 -0.002879495 -0.009026630 0.000031351 -0.000010439 -0.013119942 0.000025096 0.053080041 -0.016462930 0.000021916 -0.017222601 0.011773156 -0.000014449 -0.013664143 0.013501517 -0.000021529 0.014203718 -0.012481804 0.000017374 -0.005331382 0.000829201 0.000002830 -0.002842984 -0.001219769 -0.000006294 -0.010630203 -0.013468916 -0.000020116 0.000468614 0.075051392 -0.000155008 0.003894946 0.007089503 0.000006544 0.002641432 -0.003490461 0.000004507 -0.022760703 0.004929721 -0.000010173 -0.020665411 0.002368218 0.000000113 -0.001303667 0.000667533 0.000004422 -0.003770067 0.013359614 -0.000017814 0.001664481 0.000298217 0.000002741 -0.002376746 0.005891592 0.000001792 0.003444735 0.005311477 0.000003194 0.002049753 0.001123926 0.000000869 0.000715265 -0.001189950 -0.000001537 0.001470115 0.000978478 -0.000002122 0.000518412 -0.000424037 -0.000849733 0.000522110 -0.000421567 0.000848714 0.075051392 0.015414802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1198.88265652965 -1198.88273464086 -0.000078111214 -1198.88273347759 0.000001163272 -1198.88267933258 0.000054145007 -1198.88267921183 0.000000120757 -1198.88267940943 -0.000000197603 -1198.88267962005 -0.000000210615 -1198.88267962844 -0.000000008391 -1198.88267962955 -0.000000001115 -1198.88267962972 -0.000000000167 -1198.88267962970 0.000000000024 -1198.88267963 11 1.194180271658e+03 -5.116013345229e+03 1.573380119524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700916 -18.840451 -18.751599 -14.067793 -14.061806 -14.045743 -10.053916 -9.992109 -9.985880 -9.972246 -9.966216 -9.928635 -9.927916 -9.927666 -9.923220 -9.922735 -9.914631 -9.179921 -7.005674 -6.991922 -6.991662 -1.031833 -0.986118 -0.896352 -0.879292 -0.809444 -0.791276 -0.759522 -0.741917 -0.696702 -0.682469 -0.670844 -0.617811 -0.585202 -0.566944 -0.551963 -0.532934 -0.516148 -0.500920 -0.473369 -0.444171 -0.436140 -0.428984 -0.422450 -0.412748 -0.405505 -0.394865 -0.389176 -0.375548 -0.374064 -0.370415 -0.357215 -0.344220 -0.330242 -0.327251 -0.323715 -0.299451 -0.267688 -0.262564 -0.262518 -0.243357 -0.238196 -0.224562 -0.223551 -0.200026 -0.065522 -0.054305 -0.046156 -0.016411 -0.010734 -0.009209 0.017486 0.030915 0.057956 0.079973 0.089780 0.090660 0.097046 0.113343 0.124695 0.133259 0.139826 0.146294 0.153709 0.156551 0.161923 0.167317 0.182539 0.200849 0.215334 0.227071 0.229687 0.234708 0.241757 0.255576 0.264042 0.270615 0.278346 0.281288 0.291650 0.298086 0.304013 0.309610 0.320178 0.341743 0.344783 0.347311 0.356629 0.357926 0.361546 0.364413 0.379390 0.389566 0.393176 0.397353 0.401645 0.414576 0.418058 0.427712 0.434123 0.446271 0.454042 0.461508 0.477926 0.496741 0.506164 0.520747 0.524791 0.528696 0.571726 0.572212 0.588944 0.607831 0.619621 0.619678 0.624010 0.642837 0.668100 0.677691 0.689988 0.733290 0.733587 0.741968 0.762720 0.778431 0.784720 0.792137 0.808506 0.836477 0.855220 0.876349 0.894494 0.914135 0.939541 0.950875 0.972690 0.980324 0.990760 1.025015 1.036187 1.042678 1.069723 1.072321 1.096517 1.118081 1.138913 1.179652 1.210713 1.276230 1.290700 1.332923 1.356223 1.406900 1.438044 1.487452 1.678545 1.711978 5.876891 5.908234 5.911651 8.808826 22.259119 22.333509 22.396374 22.472277 22.512490 22.557773 22.601112 22.610484 22.678340 22.678832 22.758818 31.440775 31.476858 31.513493 41.477750 41.536979 217.710517 137.016904 29.116147 29.116913 22.045114 22.045040 22.047937 15.959485 15.955402 15.956143 15.957341 15.956609 15.954786 15.955184 15.953584 15.955774 15.954759 15.954489 21.398105 20.479116 20.497580 20.497522 2.375858 2.346308 2.255556 1.972527 1.906049 2.210039 2.276220 1.837106 1.616864 2.022901 1.575998 1.919894 1.440125 1.656815 1.779549 1.648519 1.696709 1.369957 1.467612 1.560406 1.706478 1.247075 1.478200 1.248762 1.422038 1.320789 1.478117 1.186916 1.302941 2.337284 1.224069 1.925749 2.253994 1.458983 1.622340 1.832244 2.372389 2.024367 2.092067 1.148712 1.538237 2.477073 1.908126 1.774239 2.030668 1.388932 1.809371 2.317817 2.458269 2.004295 2.103310 2.050378 1.400394 1.553028 1.495559 1.808655 1.410381 1.878118 1.727020 1.721247 1.432053 1.347851 1.616167 0.936752 1.421351 1.424467 1.706314 1.323891 1.357444 1.136248 1.374673 1.898034 1.195847 1.466700 1.767316 1.279679 1.870171 1.997634 1.683640 1.498174 1.310997 1.829275 1.359417 1.853629 1.423902 1.685844 1.563242 1.803749 2.299607 2.045855 1.478177 1.935603 2.142440 1.486964 2.045874 2.424524 2.312868 2.052025 1.472332 2.912165 2.351925 1.848827 1.524754 3.299784 2.417854 2.501568 2.031868 2.619061 2.319229 2.078716 2.290591 3.057969 2.525551 2.095962 2.266604 2.781636 2.182322 2.523039 3.213221 2.695827 2.596731 2.523686 2.802349 2.656907 2.991764 2.851428 2.674522 2.739188 2.935753 2.811886 2.692874 2.552272 2.993258 2.931819 2.779190 2.915978 2.837655 3.022027 2.878252 2.524650 2.711870 2.739612 3.129470 3.201752 2.907465 2.671344 2.626250 2.759215 2.907212 3.459212 3.092063 3.823427 3.437522 4.043820 5.126893 5.004356 16.519476 16.515669 16.580095 34.860174 57.408889 57.408000 57.395649 57.406009 57.407953 57.407639 57.388845 57.392812 57.396113 57.389975 57.382608 80.071787 80.069864 80.068833 105.844377 105.846542 561.919378 1.194180271658D+03 PT1450.200S 2018-04-12T10:02:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N C C C C C C C C C C C H H H H H H H H H H -0.017615 -0.188486 -0.181218 -0.528300 -0.486520 -0.004860 0.503737 0.235640 -0.569049 0.389655 -0.448899 -0.301734 0.278038 -0.182717 -0.213033 -0.170903 -0.777062 0.288358 0.270541 0.304049 0.228118 0.312700 0.252718 0.255808 0.240181 0.255423 0.255428 0.00000 -14.04574 -10.05392 -9.99211 -9.98588 -9.97225 -9.96622 -9.92863 -9.92792 -9.92767 -9.92322 -9.92273 -9.91463 -9.17992 -7.00567 -6.99192 -6.99166 -1.03183 -0.98612 -0.89635 -0.87929 -0.80944 -0.79128 -0.75952 -0.74192 -0.69670 -0.68247 -0.67084 -0.61781 -0.58520 -0.56694 -0.55196 -0.53293 -0.51615 -0.50092 -0.47337 -0.44417 -0.43614 -0.42898 -0.42245 -0.41275 -0.40550 -0.39486 -0.38918 -0.37555 -0.37406 -0.37042 -0.35722 -0.34422 -0.33024 -0.32725 -0.32371 -0.29945 -0.26769 -0.26256 -0.26252 -0.24336 -0.23820 -0.22456 -0.22355 -0.20003 -0.06552 -0.05430 -0.04616 -0.01641 -0.01073 -0.00921 0.01749 0.03091 0.05796 0.07997 0.08978 0.09066 0.09705 0.11334 0.12469 0.13326 0.13983 0.14629 0.15371 0.15655 0.16192 0.16732 0.18254 0.20085 0.21533 0.22707 0.22969 0.23471 0.24176 0.25558 0.26404 0.27061 0.27835 0.28129 0.29165 0.29809 0.30401 0.30961 0.32018 0.34174 0.34478 0.34731 0.35663 0.35793 0.36155 0.36441 0.37939 0.38957 0.39318 0.39735 0.40164 0.41458 0.41806 0.42771 0.43412 0.44627 0.45404 0.46151 0.47793 0.49674 0.50616 0.52075 0.52479 0.52870 0.57173 0.57221 0.58894 0.60783 0.61962 0.61968 0.62401 0.64284 0.66810 0.67769 0.68999 0.73329 0.73359 0.74197 0.76272 0.77843 0.78472 0.79214 0.80851 0.83648 0.85522 0.87635 0.89449 0.91414 0.93954 0.95087 0.97269 0.98032 0.99076 1.02501 1.03619 1.04268 1.06972 1.07232 1.09652 1.11808 1.13891 1.17965 1.21071 1.27623 1.29070 1.33292 1.35622 1.40690 1.43804 1.48745 1.67854 1.71198 5.87689 5.90823 5.91165 8.80883 22.25912 22.33351 22.39637 22.47228 22.51249 22.55777 22.60111 22.61048 22.67834 22.67883 22.75882 31.44077 31.47686 31.51349 41.47775 41.53698 217.71052 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70092 -18.84045 -18.75160 -14.06779 -14.06181 -14.04574 -10.05392 -9.99211 -9.98588 -9.97225 -9.96622 -9.92863 -9.92792 -9.92767 -9.92322 -9.92273 -9.91463 -9.17992 -7.00567 -6.99192 -6.99166 -1.03183 -0.98612 -0.89635 -0.87929 -0.80944 -0.79128 -0.75952 -0.74192 -0.69670 -0.68247 -0.67084 -0.61781 -0.58520 -0.56694 -0.55196 -0.53293 -0.51615 -0.50092 -0.47337 -0.44417 -0.43614 -0.42898 -0.42245 -0.41275 -0.40550 -0.39486 -0.38918 -0.37555 -0.37406 -0.37042 -0.35722 -0.34422 -0.33024 -0.32725 -0.32371 -0.29945 -0.26769 -0.26256 -0.26252 -0.24336 -0.23820 -0.22456 -0.22355 -0.20003 -0.06552 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97455 1.01043 1.08722 0.92836 1.78279 1.80222 1.80256 0.22886 0.22736 0.22794 0.66930 0.91649 0.91431 0.58622 0.95183 0.98455 1.13265 0.85894 0.97967 0.91936 0.96725 1.13396 1.23671 0.23974 0.29852 0.44981 1.13253 0.85915 0.97767 0.85593 1.30738 1.01992 1.05265 0.42045 0.20320 0.38711 1.15909 0.83119 0.81714 0.75105 0.96140 0.97148 1.19713 0.16131 0.16011 0.49849 1.15908 0.83121 0.81889 0.73478 0.95212 0.97586 1.20754 0.14427 0.15806 0.49549 1.16048 0.82944 0.95353 0.84767 0.67810 1.04899 0.95955 0.03807 0.20083 0.29926 1.17439 0.81413 0.76652 0.29552 0.81059 0.94838 0.81115 -0.10327 -0.21731 0.19869 1.17437 0.81420 0.78278 0.22545 0.85614 0.88332 0.83420 -0.04002 -0.00515 0.21259 1.17423 0.81422 0.73972 0.53607 0.86925 0.93846 0.86528 0.07618 0.23858 0.30296 1.17452 0.81403 0.78575 0.29852 0.93922 0.76839 0.79724 -0.12741 -0.03117 0.18732 1.17433 0.81412 0.74689 0.54827 0.91049 0.91749 0.80070 0.10530 0.15550 0.26794 1.17435 0.81410 0.75299 0.55124 0.93765 0.92188 0.76600 0.05492 0.11115 0.23237 1.17445 0.81437 0.79053 0.12881 0.84046 0.86334 0.79503 0.13760 0.03338 0.14827 1.17438 0.81411 0.75433 0.51189 0.92642 0.91815 0.77160 0.06118 0.02546 0.22825 1.17439 0.81406 0.75363 0.53682 0.90943 0.94203 0.76278 -0.04013 0.11546 0.23203 1.17448 0.81402 0.74854 0.64521 0.75672 0.94074 0.84056 -0.04082 -0.01395 0.25439 1.17415 0.81438 0.72506 0.71547 0.85780 0.94661 0.94518 0.13656 0.22085 0.22492 0.49993 0.21017 0.50956 0.23092 0.49768 0.19967 0.51506 0.26459 0.50364 0.18285 0.51166 0.23377 0.51104 0.23284 0.50716 0.25437 0.50401 0.24046 0.50401 0.24046 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 Cl O O N N N C C C C C C C C C C C H H H H H H H H H H -0.062847 -0.216606 -0.215993 -0.508393 -0.477301 -0.015923 0.501201 0.262124 -0.554949 0.393568 -0.441038 -0.316650 0.273766 -0.185770 -0.200502 -0.119880 -0.760980 0.289905 0.259527 0.302656 0.220356 0.313509 0.254571 0.256125 0.238466 0.255527 0.255530 0.00000 -1.43378550e+00 3.10138644e+00 -4.89360178e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6443 7.8829 -0.0012 8.6846 -99.5112 -97.6292 -109.6605 -11.2595 -0.0013 -0.0052 2.7558 4.6378 -7.3935 -11.2595 -0.0013 -0.0052 -419.9283 36.2582 0.0573 -12.3315 70.1992 0.0127 -52.3641 -2.6322 0.0132 0.0022 -10474.7168 -585.4471 -119.4785 31.2048 -0.3110 45.3971 0.0172 -0.2642 0.0520 -1863.5184 -1904.6438 -140.2075 -0.0119 -0.0868 43.1425 0 -1198.8826796 8.327E-9 7.045E-5 2.0488429,3.4480767,-5.4969197,-8.3711898,-0.0009339,-0.0039013 C01 [X(C11H10Cl1N3O2)] -1.4337855 3.1013864 -0.0004894 @ -0.000062083 0.000008279 -0.000000083 0.000045194 -0.000130875 0.000000287 -0.000000006 -0.000132853 -0.000021978 0.000101392 -0.000090737 -0.000011854 -0.000086747 -0.000070194 -0.000011376 0.000025070 0.000034592 -0.000000576 -0.000192777 0.000100511 -0.000002696 0.000005965 0.000089611 -0.000002619 0.000022427 -0.000112578 -0.000000544 -0.000072536 0.000146680 0.000000446 0.000119086 -0.000059603 -0.000000005 0.000024105 -0.000043103 -0.000000807 0.000090834 0.000196278 0.000054122 -0.000201971 0.000001763 0.000000555 -0.000112980 0.000118685 0.000000155 0.000241477 -0.000100682 -0.000000050 -0.000121506 -0.000004790 0.000000129 -0.000040397 0.000006315 -0.000002201 0.000018442 0.000023509 -0.000000274 0.000058859 0.000010726 -0.000001003 0.000007629 0.000013349 -0.000000065 0.000030413 -0.000012387 0.000000383 0.000020268 0.000017640 0.000000046 0.000005078 -0.000033251 -0.000000067 0.000037040 0.000015437 -0.000000115 0.000018885 0.000003725 0.000005434 0.000018839 0.000003952 -0.000005244 241.58959999999985 AuxInfo=1/0/N:17,14,15,11,12,9,10,16,7,8,13,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:27ClOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2;s4;s5s6;s8;s2s9;s7;s7;s3s4s5;s11;s12;s1s14s15;s10;s4;s9;s5;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000290471 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58959999999985 0 1 AuxInfo=1/0/N:17,14,15,11,12,9,10,16,7,8,13,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:27ClOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2;s4;s5s6;s8;s2s9;s7;s7;s3s4s5;s11;s12;s1s14s15;s10;s4;s9;s5;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24816.inp" -scrdir="/scratch/" chk=000290471-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 000290471 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000242 0.000069 0.001700 0.000618 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.244928e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.5702744149 198 460 198 65 65 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 27 27 27 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 0 241.58959999999985 AuxInfo=1/0/N:17,14,15,11,12,9,10,16,7,8,13,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:27ClOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2;s4;s5s6;s8;s2s9;s7;s7;s3s4s5;s11;s12;s1s14s15;s10;s4;s9;s5;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.304847 0.000000 7.014468 4.310009 0.000000 6.062799 5.752727 2.363852 0.000000 8.332742 3.599566 2.353745 2.335961 0.000000 9.819610 1.486308 2.825493 4.378699 2.444817 0.000000 4.641337 6.950107 2.988438 1.423308 3.712751 5.507872 0.000000 9.558876 2.226157 2.935813 3.687647 1.403978 1.364066 5.005760 0.000000 10.831625 2.263534 4.377724 4.820434 2.500423 2.347297 6.211982 1.445777 0.000000 11.800139 1.396606 4.999777 5.922813 3.596870 2.355215 7.256369 2.251140 1.382156 0.000000 4.106345 8.174388 4.389253 2.428129 4.734482 6.775613 1.421754 6.109349 7.172575 8.331325 0.000000 4.118428 7.189309 2.897360 2.503993 4.440626 5.703314 1.421166 5.535332 6.886319 7.746012 2.455365 0.000000 7.044206 4.421805 1.255522 1.407561 1.416937 3.003044 2.534099 2.514671 3.833309 4.759267 3.772891 3.053659 0.000000 2.796244 9.407513 5.387388 3.733419 6.067832 7.969532 2.461766 7.414674 8.535954 9.655474 1.409311 2.842829 4.986391 0.000000 2.799928 8.563643 4.254912 3.775863 5.837539 7.077795 2.449046 6.946477 8.294734 9.153567 2.819411 1.411252 4.461426 2.454414 0.000000 1.825537 9.560525 5.313289 4.237469 6.512138 8.080899 2.815802 7.755902 9.012131 10.002656 2.424846 2.439042 5.243390 1.407901 1.406959 0.000000 13.293146 2.462102 6.476457 7.386856 5.052115 3.750473 8.736902 3.737811 2.650103 1.494539 9.779788 9.240068 6.250436 11.119795 10.647084 11.493300 0.000000 6.515731 6.044597 3.247486 1.021961 2.449907 4.797854 2.069192 3.850890 4.736254 5.977438 2.520699 3.375896 2.095487 3.927790 4.518237 4.721876 7.377916 0.000000 11.090753 3.318097 5.067197 5.028571 2.882508 3.388715 6.451575 2.277360 1.087844 2.215009 7.233249 7.310578 4.298236 8.632774 8.695580 9.265755 3.086081 4.719223 0.000000 8.512633 4.256583 3.247964 2.468152 1.020844 3.311437 3.886948 2.052229 2.626967 3.933238 4.641632 4.876030 2.111936 6.037503 6.215755 6.690532 5.277045 2.142007 2.597018 0.000000 4.961986 8.290965 4.908728 2.643246 4.718541 6.979105 2.190142 6.122519 7.008675 8.262644 1.097739 3.453120 4.049563 2.165745 3.917120 3.416895 9.655604 2.285403 6.905003 4.390186 0.000000 4.979213 6.464777 2.179229 2.755286 4.171737 4.988384 2.178881 5.053696 6.471640 7.174340 3.443685 1.091035 2.760978 3.933854 2.179285 3.431678 8.654512 3.755745 7.040631 4.811485 4.355283 0.000000 2.929091 10.344907 6.425115 4.606206 6.909492 8.931761 3.454143 8.287935 9.328102 10.506002 2.178879 3.936363 5.930675 1.093541 3.444995 2.179246 11.947783 4.616792 9.327690 6.758606 2.496713 5.027392 0.000000 2.929185 8.958682 4.689448 4.670595 6.553332 7.489567 3.440557 7.540457 8.939426 9.683000 3.913100 2.173148 5.141605 3.442821 1.093705 2.174687 11.164577 5.493674 9.435189 7.043170 5.010791 2.510310 4.345028 0.000000 13.674202 3.389014 7.064842 7.657331 5.343672 4.498971 9.054389 4.176389 2.843272 2.144437 9.980292 9.703283 6.658345 11.357928 11.114226 11.855299 1.101549 7.500808 2.870250 5.359304 9.735313 9.218389 12.115891 11.714055 0.000000 13.747517 2.766787 6.878252 7.931050 5.627164 4.125072 9.247920 4.294069 3.348861 2.152287 10.329271 9.677801 6.752019 11.646790 11.072128 11.965237 1.104714 7.974546 3.834895 5.915639 10.246899 9.041847 12.497089 11.540459 1.790743 0.000000 13.747243 2.766572 6.878048 7.931026 5.627258 4.124955 9.247804 4.294105 3.348996 2.152280 10.329186 9.677583 6.751997 11.646645 11.071864 11.965011 1.104713 7.974597 3.835135 5.915868 10.246893 9.041596 12.496967 11.540136 1.790748 1.780861 0.000000 C11H10ClN3O2 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 0 241.58959999999985 AuxInfo=1/0/N:17,14,15,11,12,9,10,16,7,8,13,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:27ClOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2;s4;s5s6;s8;s2s9;s7;s7;s3s4s5;s11;s12;s1s14s15;s10;s4;s9;s5;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3693831 0.1161736 0.1108213 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= 8001 NPrTT= 40856 LenC2= 6494 LenP2D= 21157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1198.56750770000 -1198.38388567634 0.183622023662 -1198.74997915478 -0.366093478437 -1198.76897107875 -0.018991923969 -1198.86750455433 -0.098533475588 -1198.88018460943 -0.012680055100 -1198.88254996672 -0.002365357283 -1198.88268011593 -0.000130149217 -1198.88270379050 -0.000023674568 -1198.88266623597 0.000037554531 -1198.88266339002 0.000002845951 -1198.88266670746 -0.000003317441 -1198.88266668663 0.000000020833 -1198.88266675747 -0.000000070841 -1198.88266676004 -0.000000002571 -1198.88266676033 -0.000000000286 -1198.88266676037 -0.000000000040 -1198.88266676036 0.000000000004 -1198.88266676 18 1.194180299055e+03 -5.116013344096e+03 1.573380103866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023013. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 5.34D+02 1.29D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 1.56D+02 3.05D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 8.06D-01 1.30D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 1.20D-03 6.95D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.15D-07 3.33D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 1.50D-11 7.38D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 3.39D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.641 -1.892 142.663 0.013 -0.011 66.029 455.896 6.873 333.584 0.023 -0.035 97.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200S 2018-04-12T10:07:34.000+02:00 -100.70092 -18.84045 -18.75160 -14.06779 -14.06181 -14.04574 -10.05391 -9.99211 -9.98588 -9.97224 -9.96621 -9.92863 -9.92791 -9.92767 -9.92322 -9.92273 -9.91463 -9.17992 -7.00568 -6.99193 -6.99167 -1.03183 -0.98612 -0.89635 -0.87929 -0.80944 -0.79128 -0.75952 -0.74192 -0.69670 -0.68247 -0.67084 -0.61781 -0.58520 -0.56694 -0.55196 -0.53293 -0.51615 -0.50092 -0.47337 -0.44417 -0.43614 -0.42898 -0.42245 -0.41275 -0.40551 -0.39486 -0.38918 -0.37555 -0.37406 -0.37041 -0.35721 -0.34422 -0.33024 -0.32725 -0.32371 -0.29945 -0.26769 -0.26256 -0.26252 -0.24336 -0.23820 -0.22456 -0.22355 -0.20003 -0.06552 -0.05430 -0.04616 -0.01641 -0.01073 -0.00921 0.01749 0.03092 0.05796 0.07998 0.08978 0.09066 0.09705 0.11334 0.12469 0.13326 0.13983 0.14629 0.15371 0.15655 0.16192 0.16732 0.18254 0.20085 0.21534 0.22707 0.22969 0.23471 0.24177 0.25558 0.26404 0.27063 0.27835 0.28130 0.29165 0.29808 0.30401 0.30962 0.32018 0.34174 0.34478 0.34732 0.35663 0.35793 0.36155 0.36442 0.37939 0.38957 0.39323 0.39735 0.40166 0.41457 0.41806 0.42771 0.43413 0.44627 0.45404 0.46150 0.47793 0.49674 0.50616 0.52075 0.52479 0.52870 0.57172 0.57221 0.58895 0.60783 0.61962 0.61968 0.62400 0.64284 0.66810 0.67768 0.68998 0.73329 0.73359 0.74197 0.76271 0.77843 0.78471 0.79213 0.80851 0.83648 0.85522 0.87635 0.89449 0.91414 0.93954 0.95087 0.97270 0.98033 0.99077 1.02501 1.03619 1.04268 1.06972 1.07232 1.09652 1.11807 1.13892 1.17965 1.21071 1.27623 1.29070 1.33293 1.35622 1.40690 1.43804 1.48745 1.67854 1.71199 5.87689 5.90823 5.91166 8.80882 22.25912 22.33351 22.39637 22.47227 22.51249 22.55778 22.60111 22.61049 22.67834 22.67883 22.75882 31.44077 31.47686 31.51349 41.47775 41.53698 217.71051 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 Cl O O N N N C C C C C C C C C C C H H H H H H H H H H -0.062860 -0.216598 -0.216012 -0.508419 -0.477308 -0.015924 0.501238 0.262108 -0.554937 0.393541 -0.441044 -0.316654 0.273835 -0.185779 -0.200511 -0.119869 -0.760972 0.289907 0.259524 0.302657 0.220356 0.313504 0.254569 0.256121 0.238466 0.255529 0.255532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C C C C C -0.062860 -0.216598 -0.216012 -0.218512 -0.174652 -0.015924 0.501238 0.262108 -0.295413 0.393541 -0.220688 -0.003150 0.273835 0.068790 0.055610 -0.119869 -0.011444 0.00000 -1.49016487e+00 3.07472829e+00 -4.90790239e-04 3.00640840e+02 -1.89214140e+00 1.42663025e+02 1.34361781e-02 -1.11327304e-02 6.60294104e+01 0.0024 0.0024 0.0026 0.9668 2.2364 12.9216 17.9885 26.4664 53.9237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8006 26.4464 53.9233 59.3617 65.5622 85.5584 134.8515 152.5528 196.1148 200.3510 248.5360 283.6088 307.3032 339.8126 354.7626 397.6705 405.4941 411.9795 429.5704 511.1555 574.6668 588.8270 596.1132 623.2031 659.3456 674.9734 699.5395 704.6029 735.8338 748.6233 806.3625 810.3491 813.5550 846.6866 860.9029 931.0539 933.3260 973.7780 981.5019 992.0959 1000.7599 1015.5464 1049.8229 1074.9924 1118.1575 1145.3788 1173.9860 1187.4841 1230.0215 1265.4566 1296.4329 1344.4286 1368.5263 1401.4893 1405.7297 1455.7297 1465.7339 1477.5712 1485.8222 1504.8148 1526.8091 1597.4099 1608.1077 1617.7894 1667.7199 2995.4934 3076.8950 3113.0201 3116.6502 3167.2335 3171.9369 3196.6166 3228.7771 3526.8190 3550.0657 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