Gaussian 09 GINC-KIMIK2029 CBGUSER 000236634 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.5574999999999 0 1 AuxInfo=1/0/N:11,8,10,7,13,9,12,14,1,6,5,4,2,3/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:26ClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s8;s2s5s9;s6s9;s3s5s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6833.inp" -scrdir="/scratch/" chk=000236634.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236634 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 10 12 14 7 8 9 12 14 25 13 14 26 10 15 16 11 17 18 12 13 19 20 21 22 23 24 1.7922 1.2114 1.2148 1.4948 1.4962 1.4324 1.4347 1.4157 1.032 1.4053 1.4178 1.0215 1.5308 1.1154 1.113 1.5261 1.113 1.1199 1.4905 1.3646 1.1054 1.1076 1.0968 1.0949 1.0976 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 12 12 14 13 13 14 4 4 4 10 10 15 4 4 4 11 11 17 4 4 12 1 1 1 7 7 19 8 8 8 21 21 22 2 2 5 6 6 9 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 14 25 25 14 26 26 10 15 16 15 16 16 11 17 18 17 18 18 12 13 13 7 19 20 19 20 20 21 22 23 22 23 23 5 9 9 9 24 24 5 6 6 112.9942 115.4615 114.8971 125.6558 117.5473 116.7943 122.4052 119.7503 117.8433 107.8212 109.2629 113.7286 109.384 111.1304 105.4444 114.7517 107.1704 107.6539 110.7662 110.4377 105.59 114.7633 124.7948 120.1518 107.9531 108.0293 108.2556 112.9274 111.746 107.7756 111.7399 112.4795 110.7228 107.5535 106.893 107.1689 116.6595 128.7648 114.5666 121.9178 115.4004 122.6755 123.2592 121.5152 115.2254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 14 14 25 25 12 12 25 25 14 14 26 26 13 13 26 26 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 13 13 4 4 12 12 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 15 16 10 15 16 11 17 18 11 17 18 12 13 12 13 2 9 2 9 3 6 3 6 9 24 9 24 3 5 3 5 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 2 5 2 5 6 24 6 24 -144.6209 -25.8279 91.6728 80.2596 -160.9475 -43.4467 -68.5381 54.9038 168.0779 66.8445 -169.7136 -56.5394 -166.7733 7.0197 58.9614 -127.2457 -178.0747 0.9256 2.5291 -178.4706 -179.2375 0.9118 0.1628 -179.6879 -1.152 179.7384 178.4311 -0.6785 179.2513 -0.8952 -0.3393 179.5142 -175.5678 -56.2073 65.5008 65.7166 -174.9228 -53.2148 -50.3001 69.0604 -169.2316 -58.3166 62.7741 -177.3509 -179.8159 -58.7252 61.1498 63.5664 -175.343 -55.468 -9.986 171.1597 175.9076 -2.9466 -170.3316 8.7128 3.1488 -177.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5805 LenP2D= 19493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.88D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00363 0.00423 0.00431 0.00918 0.01066 0.01306 0.01363 0.01467 0.01549 0.01639 0.01919 0.02137 0.03404 0.03977 0.04076 0.04373 0.05090 0.05267 0.05455 0.05509 0.05681 0.05734 0.08880 0.09446 0.12638 0.12830 0.15515 0.15800 0.15940 0.15981 0.16001 0.16013 0.16086 0.16129 0.19775 0.21998 0.22306 0.22368 0.22464 0.22869 0.23800 0.24440 0.24962 0.25252 0.26349 0.29484 0.29687 0.31350 0.31860 0.32054 0.32210 0.32320 0.32527 0.32801 0.33038 0.33113 0.33948 0.33971 0.34114 0.34650 0.39028 0.40373 0.41011 0.41921 0.42523 0.43151 0.44095 0.44131 0.50612 0.81599 0.97947 RFO step: Lambda=-1.43159049D-06. 1 2 3 0.00214505 0.00000284 0.00000000 0.00000292 0.00000215 0.00000215 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 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 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 3.57718 2.39558 2.38345 2.78702 2.82169 2.66885 2.68157 2.66052 1.93732 2.64538 2.64069 1.92938 2.90735 2.08322 2.09976 2.92060 2.08946 2.07823 2.81633 2.62915 2.07742 2.07588 2.08830 2.09074 2.08929 2.06083 2.02036 2.06423 2.11153 2.25293 2.01121 2.01641 2.17020 2.09805 2.01486 1.91629 1.89233 1.97575 1.90416 1.92253 1.85043 1.97691 1.86758 1.88677 1.92415 1.92781 1.87691 2.08706 2.14835 2.04485 1.90973 1.84437 1.85244 1.96815 1.95471 1.92739 1.93462 1.95522 1.91870 1.88888 1.88184 1.88228 2.07461 2.20919 1.99938 2.14135 2.00191 2.13984 2.16261 2.16707 1.95349 -2.22099 -0.14217 1.90583 1.35178 -2.85258 -0.80458 -1.32513 0.79887 2.81585 1.37270 -2.78649 -0.76951 -2.91130 0.14576 0.68484 -2.54129 3.03955 -0.09913 -0.01985 3.12465 -3.08921 0.04626 -0.03001 3.10546 -0.04856 3.10699 3.10603 -0.02161 -3.11557 0.03216 0.01358 -3.12187 -3.00436 -0.95712 1.22975 1.20728 -3.02866 -0.84179 -0.81714 1.23011 -2.86621 -1.08759 1.02425 3.11678 3.10360 -1.06773 1.02479 1.03171 -3.13963 -1.04711 -0.00231 3.13611 -3.06431 0.07411 -3.06909 0.05745 -0.01012 3.11642 -0.00011 0.00011 0.00008 -0.00002 0.00012 -0.00019 -0.00011 -0.00007 0.00001 0.00012 0.00000 -0.00002 -0.00001 0.00008 -0.00006 -0.00002 0.00001 0.00014 -0.00009 -0.00006 0.00000 0.00003 -0.00010 -0.00012 -0.00004 0.00002 0.00007 0.00007 -0.00014 -0.00018 0.00008 0.00011 -0.00011 0.00004 0.00007 -0.00011 0.00004 0.00003 0.00005 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00006 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00009 -0.00006 0.00014 -0.00004 0.00008 -0.00004 -0.00005 -0.00014 0.00018 -0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 0.00005 0.00006 0.00004 0.00004 0.00012 -0.00012 0.00013 -0.00011 -0.00004 -0.00001 -0.00003 0.00000 -0.00014 0.00010 -0.00015 0.00009 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00047 -0.00010 -0.00019 -0.00011 -0.00016 -0.00002 -0.00001 -0.00002 -0.00005 0.00007 0.00012 -0.00004 -0.00012 0.00007 0.00006 -0.00005 0.00008 0.00014 -0.00013 -0.00011 -0.00005 -0.00001 -0.00006 -0.00010 -0.00007 0.00004 0.00015 0.00040 -0.00064 -0.00047 0.00040 0.00002 -0.00022 0.00027 -0.00005 0.00009 -0.00014 0.00049 -0.00016 -0.00006 -0.00026 -0.00012 0.00030 -0.00006 0.00002 0.00031 -0.00047 -0.00026 0.00011 0.00008 -0.00048 -0.00015 -0.00018 0.00023 0.00025 0.00027 0.00007 -0.00015 0.00021 -0.00003 -0.00005 -0.00007 0.00008 -0.00034 0.00026 -0.00009 0.00034 -0.00026 -0.00005 -0.00039 0.00038 -0.00259 -0.00282 -0.00294 -0.00218 -0.00240 -0.00252 -0.00010 0.00006 -0.00037 -0.00026 -0.00010 -0.00053 0.00331 0.00245 0.00354 0.00269 0.00042 0.00047 0.00111 0.00115 0.00353 -0.00170 0.00286 -0.00237 -0.00197 -0.00122 -0.00139 -0.00063 -0.00286 0.00237 -0.00342 0.00182 -0.00056 -0.00093 -0.00019 -0.00035 -0.00072 0.00002 0.00009 -0.00028 0.00046 0.00037 0.00029 0.00025 0.00006 -0.00003 -0.00006 0.00044 0.00035 0.00032 -0.00052 -0.00056 0.00028 0.00024 0.00135 0.00054 0.00050 -0.00031 -0.00070 0.00019 0.00030 0.00006 0.00054 -0.00029 -0.00016 -0.00011 0.00006 0.00011 -0.00005 0.00000 0.00011 0.00012 -0.00016 0.00002 -0.00006 0.00017 -0.00006 -0.00004 0.00003 0.00007 -0.00015 -0.00015 -0.00001 0.00003 -0.00002 -0.00045 -0.00023 -0.00011 -0.00014 0.00033 -0.00012 -0.00010 0.00022 -0.00045 0.00027 -0.00051 0.00039 0.00000 0.00038 0.00006 -0.00025 -0.00004 -0.00018 -0.00003 0.00046 0.00024 -0.00022 0.00003 0.00025 0.00022 0.00023 0.00001 -0.00039 -0.00026 -0.00017 0.00015 -0.00023 0.00011 0.00008 0.00007 -0.00028 0.00016 0.00012 -0.00003 0.00012 -0.00008 -0.00011 -0.00011 0.00021 -0.00190 -0.00154 -0.00120 -0.00022 0.00015 0.00049 0.00126 0.00090 0.00129 -0.00053 -0.00089 -0.00050 -0.00351 -0.00280 -0.00178 -0.00107 0.00124 0.00153 -0.00010 0.00019 -0.00088 -0.00157 0.00044 -0.00025 0.00095 0.00046 0.00105 0.00055 -0.00043 0.00026 -0.00052 0.00017 0.00023 0.00068 0.00003 -0.00006 0.00039 -0.00026 -0.00074 -0.00029 -0.00094 0.00048 0.00060 0.00063 0.00089 0.00101 0.00104 0.00044 0.00056 0.00060 0.00083 0.00051 0.00017 -0.00015 -0.00167 -0.00113 -0.00096 -0.00042 -0.00023 0.00009 0.00011 -0.00005 0.00038 -0.00031 -0.00017 -0.00013 0.00001 0.00018 0.00007 -0.00004 0.00000 0.00020 -0.00010 -0.00004 0.00002 0.00031 -0.00019 -0.00015 -0.00002 0.00006 -0.00022 -0.00025 -0.00008 0.00008 0.00012 -0.00006 -0.00087 -0.00057 0.00026 0.00035 -0.00035 0.00017 0.00017 -0.00036 0.00013 -0.00002 0.00022 -0.00006 0.00012 -0.00006 0.00005 -0.00011 -0.00017 0.00028 -0.00001 -0.00001 -0.00011 0.00011 -0.00023 0.00007 0.00005 0.00023 -0.00015 0.00002 -0.00010 0.00000 -0.00001 0.00008 0.00003 0.00001 -0.00020 -0.00017 0.00038 -0.00013 0.00047 -0.00034 -0.00016 -0.00049 0.00060 -0.00450 -0.00436 -0.00414 -0.00239 -0.00225 -0.00203 0.00116 0.00096 0.00092 -0.00078 -0.00099 -0.00103 -0.00020 -0.00035 0.00175 0.00161 0.00166 0.00199 0.00101 0.00134 0.00265 -0.00326 0.00329 -0.00262 -0.00102 -0.00076 -0.00034 -0.00008 -0.00330 0.00263 -0.00394 0.00198 -0.00033 -0.00025 -0.00016 -0.00041 -0.00033 -0.00024 -0.00065 -0.00057 -0.00048 0.00085 0.00089 0.00088 0.00094 0.00098 0.00097 0.00088 0.00091 0.00091 0.00031 -0.00005 0.00045 0.00009 -0.00032 -0.00059 -0.00046 -0.00073 3.57695 2.39568 2.38356 2.78697 2.82208 2.66854 2.68140 2.66039 1.93733 2.64556 2.64076 1.92934 2.90735 2.08342 2.09966 2.92056 2.08948 2.07854 2.81615 2.62900 2.07739 2.07594 2.08808 2.09048 2.08922 2.06091 2.02048 2.06417 2.11066 2.25236 2.01148 2.01676 2.16986 2.09822 2.01503 1.91593 1.89246 1.97573 1.90438 1.92247 1.85056 1.97685 1.86763 1.88666 1.92399 1.92809 1.87690 2.08705 2.14824 2.04496 1.90951 1.84444 1.85249 1.96838 1.95456 1.92740 1.93452 1.95522 1.91869 1.88896 1.88187 1.88229 2.07440 2.20902 1.99976 2.14122 2.00237 2.13950 2.16245 2.16658 1.95409 -2.22549 -0.14654 1.90169 1.34939 -2.85483 -0.80661 -1.32397 0.79983 2.81677 1.37191 -2.78748 -0.77054 -2.91151 0.14541 0.68659 -2.53967 3.04122 -0.09714 -0.01884 3.12600 -3.08657 0.04299 -0.02672 3.10284 -0.04958 3.10623 3.10568 -0.02169 -3.11887 0.03479 0.00964 -3.11989 -3.00470 -0.95737 1.22958 1.20687 -3.02899 -0.84204 -0.81779 1.22954 -2.86670 -1.08674 1.02514 3.11766 3.10455 -1.06676 1.02576 1.03259 -3.13872 -1.04620 -0.00200 3.13606 -3.06386 0.07420 -3.06941 0.05686 -0.01058 3.11569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000066 0.008022 0.002145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.559703e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 10 12 14 7 8 9 12 14 25 13 14 26 10 15 16 11 17 18 12 13 19 20 21 22 23 24 1.893 1.2677 1.2613 1.4748 1.4932 1.4123 1.419 1.4079 1.0252 1.3999 1.3974 1.021 1.5385 1.1024 1.1111 1.5455 1.1057 1.0998 1.4903 1.3913 1.0993 1.0985 1.1051 1.1064 1.1056 1.0905 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 8 12 12 14 13 13 14 4 4 4 10 10 15 4 4 4 11 11 17 4 4 12 1 1 1 7 7 19 8 8 8 21 21 22 2 2 5 6 6 9 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 14 25 25 14 26 26 10 15 16 15 16 16 11 17 18 17 18 18 12 13 13 7 19 20 19 20 20 21 22 23 22 23 23 5 9 9 9 24 24 5 6 6 115.7582 118.2715 120.9818 129.0834 115.2341 115.5319 124.3435 120.2095 115.4431 109.7955 108.4225 113.2023 109.1003 110.153 106.0221 113.2686 107.0046 108.1039 110.246 110.4554 107.5388 119.5799 123.0913 117.1611 109.4197 105.6746 106.1372 112.7665 111.9965 110.4313 110.8457 112.0256 109.9333 108.2246 107.8214 107.8467 118.8661 126.5773 114.5563 122.6901 114.7008 122.604 123.9083 124.1641 111.9265 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 14 14 25 25 12 12 25 25 14 14 26 26 13 13 26 26 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 13 13 4 4 12 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 10 15 16 10 15 16 11 17 18 11 17 18 12 13 12 13 2 9 2 9 3 6 3 6 9 24 9 24 3 5 3 5 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 2 5 2 5 6 24 6 -127.2535 -8.1459 109.1959 77.4514 -163.441 -46.0992 -75.9245 45.772 161.3362 78.6496 -159.6539 -44.0897 -166.8052 8.3514 39.2384 -145.605 174.1536 -5.6797 -1.1373 179.0294 -176.9989 2.6503 -1.7196 177.9296 -2.7824 178.0173 177.9622 -1.2381 -178.5092 1.8427 0.7783 -178.8699 -172.1374 -54.8387 70.4593 69.1721 -173.5292 -48.2312 -46.8186 70.4801 -164.2219 -62.3145 58.6854 178.5781 177.8234 -61.1767 58.7161 59.1126 -179.8875 -59.9948 -0.1322 179.686 -175.572 4.2462 -175.846 3.2916 -0.5799 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.5574999999999 AuxInfo=1/0/N:11,8,10,7,13,9,12,14,1,6,5,4,2,3/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:26ClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s8;s2s5s9;s6s9;s3s5s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.658638 0.000000 7.738157 4.571516 0.000000 4.028059 2.877654 5.521819 0.000000 6.829296 2.255079 2.316518 3.737385 0.000000 5.628197 4.063809 2.299228 3.758798 2.392759 0.000000 2.691933 4.355794 6.334055 1.494839 4.910057 4.252748 0.000000 5.132652 2.943161 6.368841 1.496193 4.376892 4.803855 2.494095 0.000000 4.681908 2.439316 4.101216 1.432409 2.461292 2.421750 2.475355 2.468782 0.000000 1.792203 4.904672 6.484770 2.445079 5.253638 4.509904 1.530766 3.712825 3.132173 0.000000 5.732352 3.879829 6.646029 2.545533 4.919462 5.015005 3.132464 1.526136 3.112953 4.606361 0.000000 5.999182 1.211414 3.643445 2.462120 1.434661 2.858697 3.807432 2.999572 1.490516 4.319435 3.760048 0.000000 4.526475 3.622000 3.579197 2.478857 2.775946 1.405330 2.866875 3.606897 1.364597 3.329535 3.883080 2.475286 0.000000 6.735411 3.583843 1.214772 4.308936 1.415714 1.417809 5.160169 5.174985 2.886961 5.398078 5.510920 2.535818 2.474005 0.000000 2.925325 4.935921 7.379007 2.139806 5.822912 5.319222 1.115395 2.526684 3.391037 2.172722 3.083677 4.598776 3.918565 6.188138 0.000000 2.809920 4.911925 6.204757 2.193679 5.091954 3.972730 1.112974 3.066538 2.709854 2.193238 3.196944 4.178088 2.625991 5.086201 1.773132 0.000000 5.039242 3.721458 7.377745 2.112043 5.349013 5.759905 2.672765 1.113046 3.381172 3.757558 2.184605 3.930789 4.492914 6.174803 2.272257 3.426679 0.000000 6.020938 2.151229 6.165874 2.123428 3.984135 4.970913 3.429433 1.119862 2.691823 4.444335 2.185578 2.611528 3.986781 5.027771 3.564812 4.045649 1.778465 0.000000 2.379128 4.699319 5.630700 2.702051 4.636616 3.769097 2.209878 4.158248 2.866952 1.105411 5.050865 3.951772 2.820485 4.625425 3.116706 2.634523 4.431381 4.726359 0.000000 2.383761 4.915161 7.048807 2.760916 5.604303 5.269231 2.196870 3.844345 3.642470 1.107567 4.989763 4.568996 4.132056 5.959738 2.492227 3.117838 3.657442 4.436781 1.787786 0.000000 6.121140 3.700152 5.852952 2.824474 4.316961 4.347534 3.544694 2.184528 2.851333 4.959063 1.096837 3.393064 3.419155 4.788098 3.788896 3.398180 3.107550 2.566260 5.188902 5.478066 0.000000 5.236655 4.795869 7.165204 2.867589 5.634823 5.295692 2.896081 2.192195 3.563869 4.425225 1.094908 4.517651 4.069434 6.029632 2.672889 2.727535 2.546824 3.114017 4.994846 4.924446 1.768126 0.000000 6.680735 4.353063 7.439062 3.484740 5.630770 5.980767 4.117317 2.172406 4.079025 5.572801 1.097625 4.477289 4.923123 6.343044 3.886846 4.239210 2.537365 2.499880 6.072436 5.840730 1.762813 1.764403 0.000000 3.853840 4.577606 4.419461 2.790348 3.870070 2.121731 2.584254 3.935108 2.163976 3.045567 4.035583 3.494812 1.097244 3.425727 3.598936 1.989877 4.686265 4.563341 2.672674 4.037038 3.682620 3.920032 5.121365 0.000000 7.765700 2.461593 2.548900 4.564953 1.031998 3.321559 5.828871 5.042130 3.400562 6.139221 5.619099 2.119608 3.807926 2.094394 6.691562 6.079117 5.977996 4.455110 5.519878 6.379315 5.018811 6.432693 6.202991 4.901660 0.000000 5.835727 5.084930 2.533382 4.577296 3.318296 1.021543 4.826792 5.660757 3.334426 4.987328 5.745895 3.880231 2.107903 2.099203 5.896415 4.371649 6.590842 5.920079 4.200581 5.844702 5.047577 5.890129 6.731666 2.385200 4.165803 0.000000 0.7933795 0.3620124 0.2822039 -14.03257 -10.05133 -10.02852 -9.97264 -9.96360 -9.95888 -9.95316 -9.92946 -9.89148 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69760 -18.75916 -18.75311 -14.06846 -14.05460 -14.03257 -10.05133 -10.02852 -9.97264 -9.96360 -9.95888 -9.95316 -9.92946 -9.89148 -9.17803 -7.00340 -6.98997 -6.98976 -1.01170 -0.99699 -0.90305 -0.87511 -0.85137 -0.80101 -0.72920 -0.69694 -0.65870 -0.62762 -0.60762 -0.57686 -0.57491 -0.52443 -0.51274 -0.48290 -0.46184 -0.44604 -0.43246 -0.42599 -0.42191 -0.39854 -0.38824 -0.38329 -0.37559 -0.37389 -0.36783 -0.35995 -0.34359 -0.33512 -0.32499 -0.30794 -0.26405 -0.26102 -0.25465 -0.25344 -0.24936 -0.22532 -0.18273 -0.07864 -0.03087 -0.00004 0.02294 0.05061 0.06184 0.07013 0.07307 0.08882 0.10361 0.10840 0.11706 0.12877 0.13850 0.14076 0.15202 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-0.36144 0.15986 0.03069 0.11897 0.04926 0.42445 0.03329 -0.12827 0.24641 0.18355 0.72947 0.11564 0.09100 0.15777 -0.21310 -0.23266 -0.48785 1.30021 1.12031 1.78770 -0.05774 0.97438 0.94957 0.29446 0.05425 0.16834 -0.22136 -0.38468 0.80133 0.17495 0.21199 -0.21137 -0.10458 0.04921 -0.30871 0.00195 -0.01978 0.24887 0.78612 -0.06839 -0.19813 -0.43867 -0.42086 -0.08893 0.29614 0.84253 0.02644 0.05985 -0.01283 0.00480 -0.00642 0.00653 -0.01024 0.00494 0.02080 -0.01802 0.00641 -0.02404 0.00890 -0.01663 -0.05543 -0.01654 -0.05026 -0.01302 0.01182 -0.00569 -0.00201 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22407 0.97367 1.01214 1.08020 0.92209 1.79754 1.80132 1.78980 0.22788 0.22763 0.22835 0.85584 0.90295 0.75915 0.84709 0.94639 0.68072 1.13242 0.85924 0.96998 0.84032 1.30593 1.02985 1.08256 0.42498 0.35897 0.20798 1.13243 0.85927 0.97083 0.82864 1.06062 1.06764 1.28983 0.20720 0.37806 0.42450 1.15935 0.83084 0.82343 0.81179 0.90003 1.07610 1.04469 0.04273 0.29542 0.18479 1.15924 0.83104 0.83290 0.73373 0.97948 1.14876 0.97522 0.12200 0.47024 0.16751 1.15913 0.83119 0.82591 0.72365 0.96892 1.16715 0.98806 0.07453 0.46125 0.18206 1.17435 0.81420 0.73296 0.63769 0.89659 0.86520 0.86455 0.17621 0.04215 0.14785 1.17433 0.81421 0.73109 0.64869 0.92801 0.79828 0.90053 0.21036 0.07256 0.15015 1.17426 0.81419 0.75284 0.33531 0.84070 0.86785 0.90776 -0.11867 0.24141 -0.10793 1.17437 0.81409 0.73102 0.77954 0.91745 0.88903 0.82047 0.24644 0.11370 0.15100 1.17421 0.81437 0.72723 0.66697 0.92825 0.88649 0.91395 0.23005 0.14817 0.19227 1.17449 0.81396 0.79396 0.21157 0.84880 0.76183 0.90274 0.08667 0.14789 0.10916 1.17429 0.81422 0.74936 0.47527 0.82325 0.82933 0.96412 0.02653 0.24664 0.14165 1.17440 0.81443 0.79107 0.12818 0.87689 0.80094 0.84904 0.07216 0.15116 0.20526 0.50887 0.24098 0.51274 0.27431 0.51380 0.26922 0.50163 0.20721 0.50966 0.20746 0.50633 0.20856 0.51288 0.25830 0.51666 0.26134 0.51090 0.25674 0.51125 0.22667 0.47777 0.16113 0.48698 0.16957 2.0191 -1.3652 -1.9571 3.1258 -104.4153 -91.4192 -91.8810 -5.2253 3.3082 3.7332 -8.5101 4.4860 4.0242 -5.2253 3.3082 3.7332 -14.6582 -33.7315 76.5881 -38.3083 -32.0537 75.0240 -62.0623 -14.9275 49.7452 13.6436 -3279.3824 -1090.9258 -1112.2618 -246.0625 244.1047 -245.0599 346.0900 341.4442 354.1118 -680.7052 -640.5896 -393.7564 143.3865 135.5710 -110.9668 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 0 205.5574999999999 AuxInfo=1/0/N:11,8,10,7,13,9,12,14,1,6,5,4,2,3/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:26ClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s8;s2s5s9;s6s9;s3s5s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.804738 0.000000 7.947136 4.665544 0.000000 4.139541 2.950423 5.612907 0.000000 6.958876 2.314638 2.356727 3.749382 0.000000 5.707383 4.092168 2.350109 3.753126 2.324684 0.000000 2.808367 4.401962 6.439208 1.474826 4.916146 4.270861 0.000000 5.221155 2.928413 6.526832 1.493175 4.410235 4.936713 2.513702 0.000000 4.789587 2.465729 4.201502 1.412296 2.447968 2.449314 2.478470 2.528880 0.000000 1.892964 4.950948 6.672254 2.465560 5.335434 4.556055 1.538505 3.640831 3.156163 0.000000 5.946720 3.848526 6.941035 2.538007 5.006795 5.369460 3.224271 1.545513 3.289105 4.656784 0.000000 6.139281 1.267688 3.694409 2.508725 1.419028 2.831575 3.840297 3.042227 1.490339 4.384060 3.838082 0.000000 4.588982 3.657999 3.635965 2.464921 2.717312 1.399876 2.879128 3.755898 1.391286 3.337431 4.253669 2.459647 0.000000 6.881398 3.655003 1.261267 4.351705 1.407885 1.397395 5.210139 5.294310 2.940240 5.515678 5.767691 2.552419 2.473770 0.000000 3.056753 4.957549 7.454787 2.101900 5.801437 5.320036 1.102392 2.495800 3.368337 2.166156 3.038629 4.609231 3.920577 6.211570 0.000000 2.869266 4.981063 6.288041 2.168184 5.076947 4.000225 1.111145 3.211837 2.737285 2.186227 3.488073 4.211910 2.663586 5.118934 1.768075 0.000000 5.018275 3.719573 7.486130 2.101856 5.361933 5.811709 2.638588 1.105696 3.384432 3.560821 2.189494 3.959166 4.554752 6.241303 2.239704 3.517553 0.000000 6.051433 2.105261 6.284777 2.111771 4.004338 5.047204 3.408468 1.099752 2.702591 4.318923 2.187709 2.630383 4.070597 5.112302 3.522445 4.133853 1.779017 0.000000 2.432339 4.740375 5.853921 2.720538 4.744587 3.830401 2.210090 4.098763 2.899331 1.099321 5.160058 4.018531 2.823045 4.772928 3.100820 2.629865 4.235197 4.595743 0.000000 2.438430 5.013506 7.311502 2.831472 5.774604 5.355511 2.199941 3.704313 3.703565 1.098507 4.922080 4.702712 4.168904 6.148641 2.459323 3.100356 3.359513 4.265996 1.805087 0.000000 6.442515 3.629830 6.212956 2.832976 4.417391 4.831430 3.689840 2.196668 3.090897 5.118767 1.105081 3.467758 3.917544 5.117276 3.777927 3.744169 3.110098 2.536241 5.427739 5.528495 0.000000 5.466597 4.767878 7.420705 2.824025 5.679889 5.613068 2.978557 2.212503 3.698173 4.489495 1.106370 4.565249 4.404616 6.240356 2.609038 3.021882 2.567501 3.118521 5.118650 4.863457 1.791645 0.000000 6.832770 4.330327 7.794638 3.481983 5.767874 6.381790 4.179486 2.185424 4.265814 5.553342 1.105606 4.586766 5.314456 6.654993 3.814058 4.522571 2.519921 2.528267 6.118892 5.670794 1.786457 1.787785 0.000000 3.844912 4.613776 4.452960 2.763326 3.802795 2.103531 2.586827 4.123173 2.181757 2.989603 4.504601 3.479855 1.090547 3.404137 3.611872 2.043253 4.775565 4.672757 2.582278 3.994182 4.294529 4.384497 5.606848 0.000000 7.904216 2.474922 2.556441 4.567686 1.025187 3.249202 5.826208 5.026859 3.367362 6.223827 5.617956 2.074859 3.742344 2.068176 6.658547 6.053468 5.961639 4.430376 5.632831 6.562286 4.997990 6.401898 6.247395 4.827639 0.000000 5.882484 5.111179 2.547250 4.568041 3.246754 1.020983 4.845039 5.817815 3.364049 5.017986 6.168918 3.852054 2.107215 2.054506 5.903976 4.404221 6.656382 6.013471 4.238636 5.905470 5.620090 6.286735 7.211287 2.371882 4.087750 0.000000 0.7647750 0.3530066 0.2674159 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= 168 168 168 168 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5788 LenP2D= 19346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.92D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1085.63467427600 -1085.70011546080 -0.065441184798 -1085.78626280733 -0.086147346530 -1085.27016605038 0.516096756950 -1085.91956299935 -0.649396948974 -1085.94991096991 -0.030347970557 -1085.95337715042 -0.003466180512 -1085.95381014913 -0.000432998714 -1085.95383303177 -0.000022882636 -1085.95383595726 -0.000002925488 -1085.95394284059 -0.000106883333 -1085.95394280649 0.000000034095 -1085.95394295050 -0.000000144005 -1085.95394310994 -0.000000159436 -1085.95394313834 -0.000000028400 -1085.95394313973 -0.000000001397 -1085.95394313993 -0.000000000201 -1085.95394313996 -0.000000000030 -1085.95394313996 0.000000000004 -1085.95394314 19 1.082232037230e+03 -4.571852742020e+03 1.394972805971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.94388404e-01 -5.37106185e-01 -7.69983575e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018185293 0.014850317 -0.029470921 0.030663423 -0.011303341 0.071139351 -0.067795385 0.006264278 -0.007688256 0.003154556 -0.010369830 -0.015076446 0.007944280 0.002364796 -0.021702872 0.012241319 -0.002995386 0.013535495 -0.000506532 -0.002227628 0.011749578 0.002266792 0.003933608 0.023482570 0.013658199 0.002840149 0.022287252 -0.014031367 -0.002678862 0.024306920 0.000006608 -0.004595621 -0.002553729 -0.038591915 0.010248421 -0.058684113 -0.010371209 0.003004243 -0.016647025 0.048372873 -0.004478822 0.002242784 -0.007328280 0.002282445 0.001280933 0.000269831 0.001184594 0.000363138 -0.003424679 -0.000734037 -0.002647789 0.005155918 0.001533536 -0.010211341 0.002277881 -0.003209784 -0.000389247 -0.001069230 -0.004697908 -0.003426362 -0.005837013 -0.000416638 -0.001034264 0.004511352 0.000939809 -0.006162037 0.002308436 -0.002685618 0.003862528 -0.002686280 0.000841688 0.003240155 0.004550014 0.000164161 -0.005324949 -0.003924885 -0.000058571 0.003528646 0.071139351 0.017533257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.97062192279 -1085.97085006787 -0.000228145086 -1085.97084438759 0.000005680286 -1085.97085171411 -0.000007326526 -1085.97097283526 -0.000121121143 -1085.97097255006 0.000000285200 -1085.97097301138 -0.000000461322 -1085.97097309833 -0.000000086949 -1085.97097315843 -0.000000060099 -1085.97097316232 -0.000000003895 -1085.97097316267 -0.000000000348 -1085.97097316264 0.000000000030 -1085.97097316267 -0.000000000030 -1085.97097316 13 1.081789453335e+03 -4.545380386389e+03 1.381921106323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -100.696766 -18.758921 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0.489123 0.497364 0.507038 0.517333 0.540825 0.558668 0.608893 0.616336 0.633605 0.683891 0.687107 0.705196 0.725417 0.743085 0.764321 0.770926 0.780962 0.787343 0.808161 0.826331 0.837990 0.839752 0.870367 0.889222 0.907154 0.921732 0.924532 0.959709 0.989993 0.995627 1.000773 1.038740 1.050561 1.072598 1.087480 1.095010 1.105098 1.154442 1.172092 1.200547 1.230838 1.259743 1.312734 1.387419 1.403887 1.562798 1.645439 1.701375 5.895308 5.898643 5.916473 8.658339 22.293621 22.379555 22.477593 22.520982 22.540719 22.588583 22.627722 22.640711 31.421257 31.455396 31.554424 41.527160 41.548892 217.532822 137.017154 29.117214 29.117880 22.044490 22.043658 22.047618 15.959021 15.957265 15.956494 15.955860 15.957718 15.957954 15.958579 15.957223 21.398397 20.479981 20.497400 20.497707 2.233382 2.547839 2.216473 1.870608 2.195531 2.348302 1.774296 1.825088 1.763307 1.694371 1.886348 1.606171 1.437297 1.504968 1.565588 1.438795 1.387471 1.245705 1.302075 1.314972 1.660206 1.258866 1.386391 2.027165 2.158663 1.572866 1.713832 1.594343 1.269072 1.326772 1.395526 1.193087 2.292732 2.270973 1.894639 2.163979 2.344495 2.425884 1.865035 1.927957 2.318307 2.420588 1.275686 2.129642 1.340309 1.362314 1.344466 1.686477 1.093385 1.620461 2.088250 1.418134 1.831789 1.433095 1.429885 1.094759 1.509076 1.154864 1.599009 1.606927 1.451557 1.222610 1.636988 1.275817 1.416619 1.574588 1.350395 1.348065 1.484682 1.467865 1.755805 1.640669 2.251976 1.471474 2.024749 1.954323 2.213936 1.878050 1.734437 2.175468 2.559842 2.457272 2.339314 2.199053 1.851530 2.320981 2.607484 2.112310 2.523508 2.593430 2.483878 2.034055 2.994789 2.344967 2.419602 2.337577 2.671114 2.880471 2.434347 3.156862 2.804137 2.774794 2.738459 2.572498 2.725123 2.560447 2.896914 2.691771 2.728218 2.698495 2.880741 2.789069 2.985542 2.839390 3.036227 2.996387 2.837449 2.897317 2.812941 2.790207 2.841424 2.815400 2.726070 2.660030 2.562124 2.696414 2.653608 2.782128 2.853920 2.727578 3.447012 3.527378 3.144241 4.320060 5.032532 5.193234 16.522969 16.529199 16.560625 34.764199 57.405928 57.399246 57.407980 57.402870 57.401781 57.381616 57.383408 57.390073 80.073887 80.075924 80.069859 105.846186 105.842956 561.719507 1.081789453335D+03 PT1600.800S 2017-12-15T23:22:54.000+01:00 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 Cl O O N N N C C C C C C C C H H H H H H H H H H H H -0.020634 -0.212244 -0.219022 -0.169160 -0.420118 -0.381849 -0.351765 -0.428205 0.292279 -0.637114 -0.681959 0.148924 -0.244650 0.136474 0.250154 0.212950 0.216977 0.291158 0.282876 0.285112 0.228821 0.221999 0.232355 0.262084 0.361102 0.343455 0.00000 -14.04034 -10.05253 -10.03299 -9.97512 -9.97409 -9.96761 -9.95950 -9.93438 -9.89627 -9.17538 -7.00102 -6.98761 -6.98739 -0.99365 -0.96760 -0.90474 -0.88232 -0.85664 -0.78031 -0.73573 -0.70150 -0.66424 -0.63374 -0.61954 -0.58584 -0.58297 -0.52355 -0.51714 -0.48173 -0.46824 -0.44887 -0.43385 -0.43017 -0.42283 -0.40224 -0.39020 -0.37848 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22.62772 22.64071 31.42126 31.45540 31.55442 41.52716 41.54889 217.53282 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 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 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-0.00629 0.00434 -0.01133 0.00046 0.00116 -0.00108 0.00594 0.01479 0.05439 0.01481 0.02642 0.04503 -0.03831 -0.06987 0.07056 -0.00273 -0.02606 0.01516 0.06829 -0.01075 0.01458 0.00091 -0.03743 0.01764 -0.01953 0.02037 0.02464 0.01403 0.01363 -0.00774 0.00649 -0.00162 0.01603 -0.00135 -0.00412 -0.01330 0.02273 0.00435 -0.01523 0.05916 1.46822 0.27084 -0.17714 0.23977 -0.31382 -0.57807 -0.02096 0.10833 0.28619 -0.00266 -1.12033 0.53487 -0.30396 -0.07149 0.13145 -0.11312 0.03129 0.18846 -0.15809 -0.10818 -0.05425 0.25658 0.12556 0.24171 0.21705 -0.08579 0.08085 0.26411 -0.23969 0.32626 0.39728 0.59647 -0.18215 0.40980 0.04204 -0.05331 -0.17741 0.02375 -0.18091 0.10596 -0.01566 0.04615 -0.05829 0.24802 0.07521 -0.14533 -0.25852 0.39551 0.10266 0.01647 -0.36323 0.34661 -0.09043 -0.12723 0.11988 -0.19565 -0.63791 -0.04121 0.14750 -0.35737 -0.86826 -0.67700 1.29135 0.70940 -1.98037 -0.74737 0.34097 -0.57942 -0.45262 0.15116 -0.05326 -0.32724 -0.33108 0.60276 0.71168 -0.00487 0.00363 0.02236 0.03618 -0.34315 -0.07050 0.22681 -0.03894 -0.28298 -0.72990 0.21851 -0.43791 0.32974 -0.04767 0.69081 0.67863 0.09367 0.00872 0.02368 0.00503 -0.00502 0.00227 -0.00677 -0.00132 0.02526 -0.01257 0.01537 -0.02100 0.00497 -0.02788 -0.04183 -0.02469 -0.05840 -0.00724 0.00609 -0.00503 -0.00139 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97395 1.01236 1.08095 0.92875 1.79818 1.80025 1.78899 0.22818 0.22799 0.22885 0.85977 0.88592 0.74329 0.88663 0.94768 0.70710 1.13252 0.85917 0.97258 0.86652 1.29289 1.03563 1.04751 0.44023 0.37925 0.23704 1.13253 0.85919 0.97438 0.85254 1.01729 1.08887 1.27295 0.22229 0.39848 0.43641 1.15916 0.83110 0.80893 0.76200 0.91515 1.10568 1.04885 0.04531 0.32306 0.17610 1.15920 0.83106 0.83298 0.72492 0.98145 1.13583 0.99924 0.10190 0.44812 0.17810 1.15911 0.83119 0.82759 0.71524 0.97481 1.14794 1.01048 0.06009 0.43281 0.19605 1.17432 0.81424 0.73403 0.63110 0.90150 0.86227 0.87569 0.16840 0.04393 0.15509 1.17433 0.81422 0.73312 0.65312 0.92442 0.81585 0.88898 0.18753 0.07369 0.15377 1.17428 0.81428 0.75511 0.31845 0.84012 0.86261 0.90192 -0.11242 0.21959 -0.09558 1.17449 0.81407 0.73564 0.77648 0.91592 0.87681 0.78399 0.24934 0.10662 0.15728 1.17426 0.81438 0.72667 0.67444 0.92302 0.87174 0.91111 0.23058 0.13207 0.19974 1.17453 0.81403 0.79080 0.23339 0.84424 0.76299 0.88365 0.09781 0.16480 0.09144 1.17427 0.81428 0.74861 0.46838 0.81640 0.85477 0.94655 0.03530 0.25438 0.14532 1.17443 0.81446 0.78997 0.13467 0.87215 0.80330 0.83771 0.05872 0.16377 0.21873 0.51390 0.23527 0.51226 0.26438 0.51684 0.27110 0.50659 0.19107 0.51136 0.20418 0.50995 0.20879 0.50976 0.26388 0.51164 0.27440 0.50826 0.26533 0.51391 0.21950 0.48163 0.15373 0.48772 0.16571 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 Cl O O N N N C C C C C C C C H H H H H H H H H H H H -0.066692 -0.263344 -0.254928 -0.175328 -0.392808 -0.355320 -0.360555 -0.419030 0.321660 -0.590632 -0.658021 0.142323 -0.258261 0.132093 0.250831 0.223360 0.212061 0.302337 0.284460 0.281263 0.226358 0.213960 0.226418 0.266581 0.364640 0.346572 0.00000 1.01177600e+00 -4.10432786e-01 -6.75174075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5717 -1.0432 -1.7161 3.2630 -106.5260 -92.2154 -93.1662 -6.0452 4.9831 3.2570 -9.2235 5.0871 4.1363 -6.0452 4.9831 3.2570 4.4560 -34.8292 85.6401 -39.7758 -33.8860 80.2751 -59.3124 -11.9110 52.2908 18.6458 -3505.7424 -1147.4742 -1145.3987 -248.8760 253.2980 -245.9725 389.7058 351.1868 388.3054 -713.1853 -675.7262 -405.0917 152.9739 142.0461 -119.4168 0 -1085.9709732 5.08E-9 1.429E-4 -6.8574173,3.782143,3.0752743,-4.4944491,3.7047899,2.4214739 C01 [X(C8H12Cl1N3O2)] 1.011776 -0.4104328 -0.6751741 @ -0.000044525 -0.000058996 0.000088830 0.000018373 -0.000048007 0.000098289 -0.000067070 0.000284916 0.000033802 -0.000178531 0.000213816 -0.000192476 -0.000137100 0.000158125 0.000270243 -0.000277696 0.000279426 -0.000091374 0.000016250 -0.000053604 -0.000097575 0.000028216 -0.000127306 0.000007490 0.000139040 -0.000047624 0.000135878 -0.000072734 0.000038495 -0.000077762 0.000000160 -0.000059396 -0.000124684 -0.000073062 0.000088923 -0.000403176 0.000084539 -0.000028231 0.000061746 0.000397085 -0.000755057 -0.000061302 0.000080629 -0.000026747 0.000000604 0.000016208 0.000013011 0.000059701 0.000020627 -0.000014985 -0.000012403 -0.000079032 0.000007429 0.000109545 0.000007906 0.000010852 0.000006243 0.000021326 0.000001833 0.000031524 0.000084823 0.000050446 0.000021089 -0.000056380 0.000001827 0.000103663 -0.000023185 0.000023113 -0.000027193 0.000062754 0.000032252 0.000022197 0.000006920 0.000021701 0.000023929 0.000024457 -0.000006214 0.000013173 205.5574999999999 AuxInfo=1/0/N:11,8,10,7,13,9,12,14,1,6,5,4,2,3/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:26ClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s8;s2s5s9;s6s9;s3s5s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000236634 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.5574999999999 0 1 AuxInfo=1/0/N:11,8,10,7,13,9,12,14,1,6,5,4,2,3/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:26ClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s8;s2s5s9;s6s9;s3s5s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26607.inp" -scrdir="/scratch/" chk=000236634-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236634 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000747 0.000148 0.061235 0.020182 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.019898e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.6988225382 172 396 172 57 57 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 26 26 26 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 0 205.5574999999999 AuxInfo=1/0/N:11,8,10,7,13,9,12,14,1,6,5,4,2,3/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:26ClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s8;s2s5s9;s6s9;s3s5s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.804738 0.000000 7.947136 4.665544 0.000000 4.139542 2.950422 5.612907 0.000000 6.958876 2.314638 2.356727 3.749382 0.000000 5.707383 4.092168 2.350109 3.753126 2.324684 0.000000 2.808367 4.401962 6.439208 1.474826 4.916146 4.270861 0.000000 5.221156 2.928413 6.526833 1.493175 4.410236 4.936714 2.513702 0.000000 4.789587 2.465729 4.201502 1.412296 2.447968 2.449314 2.478470 2.528881 0.000000 1.892965 4.950947 6.672254 2.465561 5.335434 4.556055 1.538505 3.640831 3.156162 0.000000 5.946721 3.848526 6.941035 2.538007 5.006795 5.369460 3.224272 1.545514 3.289105 4.656784 0.000000 6.139281 1.267688 3.694409 2.508724 1.419028 2.831575 3.840297 3.042227 1.490339 4.384060 3.838082 0.000000 4.588982 3.657998 3.635965 2.464921 2.717312 1.399876 2.879129 3.755899 1.391286 3.337431 4.253670 2.459646 0.000000 6.881398 3.655003 1.261267 4.351705 1.407885 1.397395 5.210140 5.294311 2.940240 5.515678 5.767692 2.552420 2.473770 0.000000 3.056753 4.957549 7.454787 2.101900 5.801437 5.320036 1.102392 2.495800 3.368337 2.166156 3.038630 4.609231 3.920577 6.211571 0.000000 2.869266 4.981063 6.288041 2.168184 5.076947 4.000226 1.111146 3.211837 2.737286 2.186227 3.488074 4.211910 2.663586 5.118934 1.768074 0.000000 5.018276 3.719573 7.486130 2.101857 5.361933 5.811709 2.638588 1.105695 3.384432 3.560821 2.189494 3.959166 4.554753 6.241304 2.239705 3.517554 0.000000 6.051433 2.105260 6.284778 2.111771 4.004339 5.047204 3.408468 1.099753 2.702591 4.318922 2.187709 2.630382 4.070597 5.112302 3.522446 4.133853 1.779017 0.000000 2.432339 4.740375 5.853922 2.720539 4.744588 3.830401 2.210091 4.098764 2.899331 1.099321 5.160058 4.018531 2.823046 4.772928 3.100820 2.629866 4.235198 4.595744 0.000000 2.438429 5.013505 7.311503 2.831473 5.774605 5.355511 2.199940 3.704313 3.703565 1.098507 4.922080 4.702712 4.168904 6.148641 2.459323 3.100356 3.359513 4.265996 1.805087 0.000000 6.442516 3.629830 6.212957 2.832976 4.417391 4.831431 3.689841 2.196668 3.090898 5.118767 1.105081 3.467758 3.917545 5.117277 3.777928 3.744169 3.110098 2.536242 5.427740 5.528495 0.000000 5.466597 4.767878 7.420706 2.824025 5.679889 5.613068 2.978557 2.212503 3.698173 4.489495 1.106370 4.565249 4.404616 6.240357 2.609039 3.021882 2.567501 3.118522 5.118651 4.863457 1.791646 0.000000 6.832771 4.330327 7.794638 3.481983 5.767874 6.381791 4.179486 2.185424 4.265815 5.553342 1.105606 4.586765 5.314456 6.654993 3.814059 4.522571 2.519921 2.528267 6.118892 5.670794 1.786456 1.787786 0.000000 3.844913 4.613776 4.452960 2.763326 3.802795 2.103531 2.586827 4.123174 2.181757 2.989603 4.504601 3.479854 1.090547 3.404137 3.611872 2.043253 4.775566 4.672758 2.582279 3.994182 4.294529 4.384498 5.606848 0.000000 7.904216 2.474923 2.556442 4.567686 1.025187 3.249203 5.826208 5.026859 3.367362 6.223827 5.617956 2.074859 3.742345 2.068177 6.658547 6.053468 5.961639 4.430376 5.632832 6.562286 4.997990 6.401898 6.247394 4.827639 0.000000 5.882484 5.111179 2.547250 4.568041 3.246754 1.020982 4.845040 5.817815 3.364049 5.017986 6.168918 3.852054 2.107214 2.054506 5.903976 4.404221 6.656383 6.013471 4.238636 5.905470 5.620091 6.286736 7.211287 2.371882 4.087750 0.000000 C8H12ClN3O2 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 0 205.5574999999999 AuxInfo=1/0/N:11,8,10,7,13,9,12,14,1,6,5,4,2,3/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:26ClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s8;s2s5s9;s6s9;s3s5s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7647749 0.3530066 0.2674159 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= 6328 NPrTT= 31704 LenC2= 5788 LenP2D= 19346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.92D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1085.64757675609 -1085.69555068421 -0.047973928119 -1085.77484892057 -0.079298236366 -1085.20405916529 0.570789755284 -1085.93779107139 -0.733731906100 -1085.96367129146 -0.025880220076 -1085.96973378885 -0.006062497381 -1085.97082104781 -0.001087258965 -1085.97085351221 -0.000032464402 -1085.97085792553 -0.000004413319 -1085.97098163957 -0.000123714043 -1085.97098027950 0.000001360077 -1085.97098209243 -0.000001812934 -1085.97098206675 0.000000025677 -1085.97098215344 -0.000000086683 -1085.97098215794 -0.000000004502 -1085.97098215807 -0.000000000134 -1085.97098215808 -0.000000000008 -1085.97098215811 -0.000000000029 -1085.97098216 19 1.081789501998e+03 -4.545380440948e+03 1.381921134254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.09D-15 1.23D-09 XBig12= 3.51D+02 1.28D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 1.44D+02 2.08D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 6.06D-01 8.88D-02. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 3.80D-04 2.13D-03. 54 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 4.11D-08 1.78D-05. 7 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 6.52D-12 3.37D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 1.37D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.365 13.776 139.546 5.372 -17.508 84.268 274.180 41.773 299.676 9.154 -85.036 158.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233.900S 2017-12-15T23:28:08.000+01:00 -100.69677 -18.75892 -18.75312 -14.07463 -14.06201 -14.04033 -10.05253 -10.03299 -9.97512 -9.97408 -9.96762 -9.95949 -9.93437 -9.89627 -9.17538 -7.00102 -6.98762 -6.98739 -0.99365 -0.96760 -0.90474 -0.88231 -0.85664 -0.78031 -0.73573 -0.70150 -0.66424 -0.63374 -0.61955 -0.58583 -0.58296 -0.52355 -0.51713 -0.48173 -0.46824 -0.44887 -0.43385 -0.43016 -0.42283 -0.40224 -0.39019 -0.37848 -0.37208 -0.36748 -0.36396 -0.35825 -0.34585 -0.33754 -0.32726 -0.31432 -0.26587 -0.26251 -0.25884 -0.25306 -0.24527 -0.22378 -0.18013 -0.08543 -0.04102 -0.03413 0.02381 0.04843 0.06399 0.06879 0.07232 0.08517 0.09932 0.10140 0.11202 0.12241 0.13556 0.13649 0.14401 0.15360 0.15708 0.16373 0.16844 0.18451 0.19308 0.20221 0.20820 0.20969 0.23075 0.23701 0.24622 0.25177 0.26992 0.27447 0.28254 0.28793 0.29542 0.30421 0.31482 0.33284 0.34007 0.35430 0.36389 0.36618 0.38218 0.39119 0.40411 0.43348 0.43919 0.44303 0.46954 0.47754 0.48917 0.49739 0.50705 0.51735 0.54083 0.55867 0.60891 0.61634 0.63361 0.68389 0.68712 0.70522 0.72544 0.74307 0.76432 0.77090 0.78096 0.78734 0.80817 0.82633 0.83801 0.83976 0.87036 0.88922 0.90717 0.92172 0.92453 0.95970 0.98999 0.99563 1.00076 1.03874 1.05058 1.07260 1.08749 1.09501 1.10510 1.15447 1.17207 1.20056 1.23085 1.25974 1.31268 1.38742 1.40391 1.56281 1.64543 1.70139 5.89533 5.89863 5.91645 8.65834 22.29362 22.37956 22.47759 22.52099 22.54072 22.58858 22.62773 22.64072 31.42126 31.45540 31.55443 41.52716 41.54889 217.53282 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 Cl O O N N N C C C C C C C C H H H H H H H H H H H H -0.066691 -0.263331 -0.254913 -0.175416 -0.392714 -0.355372 -0.360584 -0.418970 0.321811 -0.590663 -0.658004 0.142322 -0.258187 0.132034 0.250852 0.223338 0.212031 0.302291 0.284466 0.281278 0.226340 0.213925 0.226418 0.266521 0.364649 0.346568 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 Cl O O N N N C C C C C C C C -0.066691 -0.263331 -0.254913 -0.175416 -0.028065 -0.008804 0.113606 0.095353 0.321811 -0.024919 0.008680 0.142322 0.008334 0.132034 0.00000 1.01134209e+00 2.73286143e-01 7.42194118e-01 1.62365253e+02 1.37760640e+01 1.39546119e+02 5.37166480e+00 -1.75081369e+01 8.42676554e+01 -7.1711 0.0016 0.0017 0.0020 2.2239 8.9578 35.0474 38.3433 52.1219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9115 38.2393 52.0333 64.9686 94.1776 147.2955 164.0741 201.1648 215.5256 246.2024 262.1940 324.1097 360.9843 365.4968 395.2769 410.3685 491.8423 505.4029 535.9354 605.4300 615.2047 660.0590 689.2778 691.8680 731.4791 753.9222 780.9671 785.4083 796.4406 813.4026 892.6855 956.1458 983.1080 1016.2184 1044.5134 1074.5646 1105.1952 1124.2528 1175.4352 1197.1384 1211.3484 1254.9667 1262.3384 1285.6409 1333.4683 1339.4406 1352.4981 1365.2022 1372.0433 1382.5093 1400.4721 1442.4778 1458.9898 1467.2534 1475.3603 1485.2586 1507.6360 1607.5436 1620.2756 1685.7575 2946.7465 2975.5595 3012.1331 3065.3100 3071.0869 3076.4827 3080.9319 3107.8347 3155.9261 3192.9919 3526.0297 3569.5050 8.3332 5.3426 3.4238 4.2159 3.6089 3.2625 7.7646 1.2404 5.8328 3.3933 2.7773 4.8696 9.3056 3.5307 4.0007 4.3115 3.9794 3.6626 6.9529 5.0247 1.2278 5.4818 2.9126 3.8382 4.2070 5.2522 1.9789 1.1512 1.2323 1.3920 2.5191 3.3774 2.7999 1.5286 3.6442 2.2035 1.7392 2.8537 1.7912 3.0607 2.3059 1.2936 1.5004 1.2065 1.4988 1.7891 1.3085 1.7803 1.7574 1.2109 2.2942 2.4845 1.0935 1.0468 1.0459 1.0836 1.1122 5.7640 5.4743 5.5451 1.0709 1.0357 1.0680 1.0991 1.0612 1.0869 1.0984 1.0990 1.1115 1.0922 1.0769 1.0784 0.0060 0.0046 0.0055 0.0105 0.0189 0.0417 0.1232 0.0296 0.1596 0.1212 0.1125 0.3014 0.7144 0.2779 0.3683 0.4278 0.5672 0.5512 1.1766 1.0851 0.2738 1.4071 0.8153 1.0825 1.3262 1.7589 0.7111 0.4184 0.4606 0.5426 1.1827 1.8192 1.5944 0.9301 2.3425 1.4991 1.2516 2.1251 1.4581 2.5844 1.9936 1.2004 1.4087 1.1749 1.5702 1.8912 1.4102 1.9549 1.9492 1.3637 2.6512 3.0459 1.3714 1.3278 1.3414 1.4084 1.4894 8.7761 8.4676 9.2844 5.4790 5.4030 5.7089 6.0846 5.8969 6.0612 6.1430 6.2540 6.5227 6.5609 7.8886 8.0956 4.0602 2.9294 0.1389 0.8290 1.2072 0.7163 2.1905 0.4786 6.4676 2.0464 2.7613 0.4064 22.3746 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