Gaussian 09 GINC-KIMIK2068 CBGUSER 000257674 EM64L-G09RevD.01 22-Feb-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 155.51869999999997 0 1 AuxInfo=1/0/N:9,10,8,6,7,1,4,5,3,2/CRV:5.3,9.1/rA:21ClOO1NNCC3CCCHHHHHHHHHHH/rB:;;;s2;s4;s3s4s5;s1s6;s5;s2;s6;s6;s4;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20943.inp" -scrdir="/scratch/" chk=000257674.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 000257674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 10 8 5 10 7 6 7 13 7 9 8 11 12 14 15 16 17 18 19 20 21 1.7929 1.3912 1.4593 1.2214 1.4748 1.3954 1.0218 1.4634 1.4826 1.5292 1.1211 1.1146 1.1056 1.1082 1.1085 1.1033 1.1003 1.0973 1.0926 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 2 2 7 4 4 4 8 8 11 3 3 4 1 1 1 6 6 14 5 5 5 16 16 17 2 2 2 19 19 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 7 13 13 7 9 9 8 11 12 11 12 12 4 5 5 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 117.0193 119.656 117.4712 120.4818 113.6794 113.6807 114.5943 111.7527 109.2932 108.282 109.1702 110.8805 107.3509 123.4408 121.5004 114.599 109.034 107.9297 107.6058 111.83 111.8894 108.3885 107.7729 108.7046 114.7485 108.4048 107.6583 109.3757 100.9222 111.4442 111.0942 110.7449 110.4435 111.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 7 7 7 13 13 13 6 6 13 13 2 2 9 9 2 2 2 7 7 7 4 4 4 11 11 11 12 12 12 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 9 19 20 21 8 11 12 8 11 12 3 5 3 5 3 4 3 4 16 17 18 16 17 18 1 14 15 1 14 15 1 14 15 -71.1975 62.3192 179.1887 61.584 -63.7003 -81.4527 39.4958 156.1377 81.0904 -157.9611 -41.3192 -12.1604 175.5309 -174.1706 13.5208 155.5642 -31.9622 22.482 -165.0444 166.373 49.0784 -73.7248 -60.5454 -177.84 59.3568 -56.6078 -175.8833 62.3019 -177.6278 63.0968 -58.718 64.3026 -54.9729 -176.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3551 LenP2D= 12124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.53D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00204 0.00391 0.00537 0.00681 0.00994 0.01097 0.01667 0.03406 0.04500 0.05289 0.05578 0.05673 0.05789 0.07215 0.07785 0.09696 0.10003 0.10618 0.13374 0.14618 0.14703 0.15669 0.15854 0.16008 0.16138 0.16196 0.16591 0.16867 0.18346 0.21746 0.22061 0.22636 0.23849 0.24485 0.27502 0.28686 0.30410 0.30911 0.32022 0.32386 0.32696 0.32841 0.33183 0.33318 0.33630 0.34006 0.34409 0.34502 0.34610 0.35633 0.35935 0.37997 0.43930 0.45201 0.49183 0.87507 RFO step: Lambda=-3.37331815D-08. 1 2 0.00144377 0.00000093 0.00000128 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.59348 2.78921 2.80286 2.40200 2.75655 2.61674 1.93067 2.68399 2.77772 2.89265 2.09272 2.08965 2.07973 2.07754 2.08120 2.09249 2.08453 2.08314 2.08729 2.08801 1.90186 2.11760 2.10361 2.06195 1.99571 1.96915 2.10107 1.97806 1.86838 1.92446 1.88863 1.91418 1.88719 2.17320 2.10878 2.00027 1.92303 1.83471 1.83697 1.95649 1.96119 1.94327 1.86795 1.94733 1.92039 1.90926 1.90774 1.91045 1.82318 1.93439 1.93256 1.93187 1.92013 1.91992 -2.04642 1.75069 3.12807 1.04692 -1.08877 -1.86908 0.21186 2.26081 1.26512 -2.93713 -0.88819 -0.09248 3.00297 3.05634 -0.13139 -2.95604 0.22982 -0.52373 2.66213 3.02255 0.93449 -1.18958 0.58038 -1.50768 2.65144 -1.10053 -3.13720 0.94186 3.11338 1.07671 -1.12741 1.05841 -0.97827 3.10080 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00018 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00009 -0.00010 0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00015 0.00016 0.00001 0.00015 0.00032 0.00024 0.00002 0.00033 -0.00018 -0.00018 -0.00001 0.00002 -0.00012 0.00006 0.00007 0.00001 0.00010 0.00006 -0.00012 0.00001 -0.00004 -0.00002 0.00005 0.00010 -0.00004 -0.00005 -0.00002 0.00003 -0.00004 0.00004 0.00003 -0.00007 0.00001 -0.00010 -0.00112 -0.00051 -0.00055 -0.00056 0.00234 0.00234 0.00247 0.00130 0.00131 0.00143 -0.00064 -0.00039 0.00037 0.00062 -0.00065 -0.00088 0.00048 0.00024 0.00039 0.00043 0.00037 -0.00066 -0.00061 -0.00068 -0.00011 -0.00017 -0.00003 -0.00042 -0.00047 -0.00033 -0.00033 -0.00039 -0.00025 0.00003 0.00007 -0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00010 -0.00005 -0.00004 -0.00003 -0.00003 0.00001 0.00005 0.00006 -0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00005 0.00011 -0.00007 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00009 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00076 -0.00050 -0.00049 -0.00053 -0.00051 -0.00001 0.00002 -0.00008 0.00012 0.00015 0.00005 0.00018 0.00003 0.00005 -0.00009 -0.00006 0.00007 -0.00036 -0.00022 -0.00035 -0.00036 -0.00035 -0.00004 -0.00005 -0.00004 -0.00003 -0.00008 -0.00012 -0.00001 -0.00005 -0.00009 0.00001 -0.00003 -0.00008 -0.00003 -0.00010 -0.00008 0.00003 0.00002 -0.00001 -0.00001 -0.00010 -0.00011 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00004 0.00004 -0.00019 0.00015 0.00003 0.00005 0.00027 0.00020 -0.00001 0.00030 -0.00016 -0.00013 0.00005 -0.00004 -0.00012 0.00008 0.00004 0.00003 0.00007 0.00001 -0.00002 -0.00006 -0.00003 -0.00003 0.00000 0.00010 0.00000 -0.00006 -0.00001 0.00011 -0.00002 0.00003 0.00002 -0.00013 0.00000 -0.00087 -0.00161 -0.00100 -0.00108 -0.00107 0.00233 0.00236 0.00239 0.00143 0.00146 0.00149 -0.00047 -0.00036 0.00042 0.00053 -0.00071 -0.00081 0.00012 0.00002 0.00005 0.00007 0.00001 -0.00069 -0.00067 -0.00073 -0.00015 -0.00025 -0.00015 -0.00043 -0.00053 -0.00042 -0.00033 -0.00043 -0.00032 3.59345 2.78910 2.80277 2.40203 2.75657 2.61673 1.93066 2.68390 2.77761 2.89270 2.09270 2.08963 2.07974 2.07753 2.08120 2.09250 2.08455 2.08315 2.08729 2.08806 1.90191 2.11742 2.10376 2.06197 1.99576 1.96942 2.10127 1.97805 1.86868 1.92430 1.88850 1.91424 1.88714 2.17308 2.10886 2.00032 1.92306 1.83479 1.83699 1.95648 1.96113 1.94324 1.86792 1.94734 1.92049 1.90926 1.90768 1.91044 1.82329 1.93437 1.93259 1.93189 1.92000 1.91992 -2.04729 1.74908 3.12707 1.04584 -1.08985 -1.86675 0.21422 2.26320 1.26654 -2.93568 -0.88670 -0.09295 3.00261 3.05676 -0.13087 -2.95675 0.22901 -0.52361 2.66216 3.02259 0.93456 -1.18957 0.57969 -1.50835 2.65071 -1.10068 -3.13745 0.94172 3.11295 1.07618 -1.12784 1.05808 -0.97869 3.10048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.004387 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.506822e-08 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 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 10 8 5 10 7 6 7 13 7 9 8 11 12 14 15 16 17 18 19 20 21 1.9016 1.476 1.4832 1.2711 1.4587 1.3847 1.0217 1.4203 1.4699 1.5307 1.1074 1.1058 1.1005 1.0994 1.1013 1.1073 1.1031 1.1024 1.1045 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 6 7 2 2 7 4 4 4 8 8 11 3 3 4 1 1 1 6 6 14 5 5 5 16 16 17 2 2 2 19 19 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 7 13 13 7 9 9 8 11 12 11 12 12 4 5 5 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 108.9687 121.3298 120.528 118.1409 114.3459 112.824 120.3827 113.3346 107.0505 110.2634 108.2105 109.6746 108.1278 124.5151 120.8244 114.6073 110.1813 105.1214 105.2509 112.0987 112.3682 111.3413 107.0258 111.5739 110.0302 109.3928 109.3054 109.4606 104.4603 110.8327 110.7277 110.6881 110.0151 110.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 5 7 7 7 13 13 13 6 6 13 13 2 2 9 9 2 2 2 7 7 7 4 4 4 11 11 11 12 12 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 7 9 19 20 21 8 11 12 8 11 12 3 5 3 5 3 4 3 4 16 17 18 16 17 18 1 14 15 1 14 15 1 14 -117.2515 100.3072 179.2251 59.9841 -62.382 -107.0902 12.1385 129.5346 72.4859 -168.2854 -50.8894 -5.2987 172.0576 175.1154 -7.5282 -169.3687 13.1679 -30.0075 152.5291 173.1792 53.5422 -68.1579 33.2534 -86.3836 151.9163 -63.0559 -179.7485 53.9648 178.3834 61.6908 -64.5959 60.6421 -56.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.51869999999997 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0.15960 0.12956 0.91859 0.75384 1.22734 -0.01817 0.51361 -0.63915 0.37494 -0.00909 -1.33162 1.14591 -0.84590 -0.81584 0.16065 0.15737 0.29916 0.12950 -0.06586 0.00653 -0.03719 0.12581 -0.07064 -0.02701 0.00518 -0.17654 0.07594 0.01740 0.02047 -0.01529 0.02400 -0.00406 -0.01415 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74381 1.22407 0.97356 1.01244 1.07937 0.92329 1.80281 1.78324 1.80264 0.22752 0.22868 0.22761 0.92159 0.67795 0.91890 0.97111 0.53588 0.97416 1.13248 0.85920 0.95838 0.91408 1.36881 0.88397 1.13780 0.48024 0.15166 0.36494 1.13242 0.85928 0.96895 0.83147 1.28134 1.05937 1.07885 0.43283 0.25952 0.34495 1.15914 0.83123 0.82134 0.70603 0.93761 1.05253 1.12458 0.10575 0.26660 0.37154 1.15956 0.83060 0.85877 0.74256 0.97004 0.81071 1.16980 0.11503 0.08858 0.32978 1.17433 0.81433 0.73135 0.61244 0.78477 0.94123 0.90257 0.06103 0.21309 0.12585 1.17447 0.81435 0.79365 0.17104 0.84825 0.85346 0.80506 0.03887 0.10272 0.11659 1.17438 0.81414 0.73545 0.74852 0.96988 0.71581 0.94282 0.26887 0.04854 0.17226 1.17425 0.81438 0.73556 0.69614 0.85622 0.95861 0.87718 0.15011 0.23507 0.14563 1.17433 0.81429 0.75275 0.67243 0.96330 0.85458 0.83800 0.18654 0.15262 0.12685 0.50007 0.24321 0.50830 0.24867 0.48614 0.17657 0.50861 0.22202 0.50621 0.20247 0.50320 0.23017 0.50936 0.24765 0.51413 0.26384 0.51266 0.24628 0.51530 0.25121 0.51968 0.25436 0.8438 1.4565 1.0122 1.9642 -60.2500 -71.9384 -68.0828 -6.1182 -6.1115 1.8113 6.5071 -5.1814 -1.3257 -6.1182 -6.1115 1.8113 -42.5367 -21.5157 3.8010 -21.6621 -36.0590 10.5575 -6.3993 -12.3010 -4.1196 -5.3630 -1554.9713 -696.4582 -221.6234 -130.8131 -26.5520 -115.6271 -19.2014 -12.9162 -29.0244 -400.1202 -312.8778 -161.6172 -8.8930 -9.8475 -33.3930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.51869999999997 AuxInfo=1/0/N:9,10,8,6,7,1,4,5,3,2/CRV:5.3,9.1/rA:21ClOO1NNCC3CCCHHHHHHHHHHH/rB:;;;s2;s4;s3s4s5;s1s6;s5;s2;s6;s6;s4;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.884423 0.000000 5.223897 3.614949 0.000000 3.233558 2.623800 2.351111 0.000000 5.159597 1.475986 2.341593 2.360637 0.000000 2.822687 4.073323 2.872245 1.458705 3.726290 0.000000 4.457372 2.433974 1.271082 1.384721 1.420308 2.479077 0.000000 1.901587 4.845707 3.847334 2.497964 4.575332 1.530726 3.479662 0.000000 6.621883 2.454041 2.885615 3.679023 1.469907 4.958078 2.507933 5.921530 0.000000 4.977303 1.483208 4.562397 3.534856 2.408659 4.888058 3.431345 5.258291 3.297765 0.000000 3.802786 4.606601 2.380754 2.074010 3.923952 1.107421 2.517639 2.151513 4.940672 5.514602 0.000000 2.999390 4.525790 3.698893 2.113742 4.414255 1.105795 3.255683 2.169257 5.596992 5.448768 1.791979 0.000000 3.039427 2.142066 3.237335 1.021665 2.492832 2.164636 2.072615 2.946606 3.866818 2.963553 3.003505 2.504289 0.000000 2.432921 5.906792 4.574020 3.453771 5.593795 2.195873 4.401681 1.100547 6.888568 6.355954 2.525258 2.511335 3.939324 0.000000 2.434034 4.822344 3.654356 2.758740 4.375643 2.198322 3.391090 1.099387 5.681936 5.037429 2.547640 3.101954 3.272049 1.816726 0.000000 6.962889 3.376001 2.453075 3.949768 2.078830 5.018987 2.599225 5.978519 1.101321 4.194161 4.763022 5.738044 4.388723 6.857702 5.663936 0.000000 7.075001 2.691979 3.430278 4.027574 2.140957 5.294134 3.023012 6.439289 1.107300 3.781740 5.294003 5.743479 4.120940 7.373986 6.365242 1.802461 0.000000 7.158884 2.780895 3.799938 4.476362 2.118524 5.811079 3.376487 6.614777 1.103083 3.159074 5.865644 6.498279 4.532349 7.628651 6.262549 1.798045 1.804653 0.000000 5.128016 2.057094 5.471358 4.113597 3.328233 5.407784 4.266210 5.748162 4.171369 1.102351 6.167005 5.797014 3.324934 6.817894 5.665417 5.146578 4.448284 4.026601 0.000000 4.264329 2.141308 4.426041 3.312299 2.668745 4.490511 3.354826 4.568532 3.798552 1.104547 5.145575 5.168784 2.845125 5.656466 4.217817 4.498943 4.467445 3.733980 1.815353 0.000000 5.981921 2.140289 4.909995 4.356774 2.687086 5.738402 3.942177 6.125154 3.120272 1.104930 6.233650 6.375738 3.930038 7.224904 5.776594 4.010893 3.683251 2.619810 1.808266 1.809933 0.000000 1.6523974 0.5986401 0.4638270 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3495 LenP2D= 11832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.66D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -916.227262008478 -916.126169806201 0.101092202277 -916.361899158607 -0.235729352406 -916.368577233837 -0.006678075230 -916.428759166345 -0.060181932508 -916.431491060432 -0.002731894087 -916.431833189266 -0.000342128834 -916.431866250402 -0.000033061137 -916.431866910812 -0.000000660409 -916.432061387438 -0.000194476627 -916.432061473724 -0.000000086286 -916.432061397881 0.000000075843 -916.432061519221 -0.000000121340 -916.432061523859 -0.000000004638 -916.432061524155 -0.000000000296 -916.432061524170 -0.000000000015 -916.432061524183 -0.000000000013 -916.432061524 17 9.134917916765e+02 -3.485802624911e+03 9.934776678963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31968249e-01 5.73050146e-01 3.98235353e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002717824 0.038445974 0.000291717 -0.004762539 0.031888734 -0.035169475 0.006128036 -0.052526075 0.035837562 0.003055773 0.000112565 0.002630425 0.013538187 -0.034803920 0.026362855 -0.004737825 -0.010934909 -0.007952722 -0.012255534 0.044255190 -0.042933692 0.005481709 -0.033007677 0.009788363 -0.007824864 -0.012508568 -0.007080744 -0.000361108 0.007926559 -0.000707229 -0.001886923 0.009911951 0.000134643 -0.002793005 -0.000069959 0.005775453 -0.005151151 -0.001966182 -0.000976411 -0.002052268 0.000439957 -0.001561689 0.000627218 0.000190842 -0.005325824 0.001063507 0.004942098 0.000564096 0.001736799 0.000385432 -0.001973476 0.003222830 0.001912075 0.004538911 0.001617797 0.004911797 0.004419824 0.007766986 -0.000585017 0.005194237 -0.005131448 0.001079133 0.008143176 0.052526075 0.016014875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.451450247559 -916.451464519863 -0.000014272304 -916.451464512707 0.000000007155 -916.451464586513 -0.000000073806 -916.451464615553 -0.000000029040 -916.451464619503 -0.000000003950 -916.451464619736 -0.000000000232 -916.451464619728 0.000000000007 -916.451464619747 -0.000000000018 -916.451464620 9 9.130639257417e+02 -3.430986107145e+03 9.664993145743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O 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 -100.689805 -18.816591 -18.728489 -14.064068 -14.021167 -10.022057 -9.961576 -9.952410 -9.948486 -9.927602 -9.168484 -6.993991 -6.980879 -6.980487 -0.995751 -0.943857 -0.848545 -0.800945 -0.768051 -0.685192 -0.644522 -0.622157 -0.569438 -0.527726 -0.502144 -0.464936 -0.437680 -0.427188 -0.408185 -0.403782 -0.395209 -0.379832 -0.372017 -0.365419 -0.356636 -0.336791 -0.331305 -0.320730 -0.260672 -0.256383 -0.251159 -0.215138 -0.212561 -0.202403 -0.032853 -0.012474 0.008996 0.059213 0.079181 0.092703 0.101115 0.103208 0.106974 0.126053 0.146790 0.153446 0.155640 0.166383 0.169370 0.171383 0.178117 0.189052 0.211999 0.216529 0.245993 0.252193 0.255708 0.267498 0.275292 0.282321 0.305567 0.319516 0.320138 0.346423 0.365202 0.378224 0.394231 0.420131 0.446181 0.495285 0.532984 0.564795 0.578840 0.592112 0.621263 0.640525 0.656956 0.702818 0.718750 0.732005 0.764174 0.806818 0.825616 0.832210 0.839679 0.872410 0.892393 0.896689 0.920563 0.945155 0.985235 0.992729 1.037325 1.054307 1.081357 1.085921 1.100045 1.112661 1.125888 1.136221 1.161291 1.236596 1.382705 1.409808 1.648748 1.675383 5.899578 5.908189 5.921532 8.636724 22.367304 22.472497 22.498490 22.549072 22.593234 31.454113 31.483690 41.471050 41.554233 217.507112 137.017174 29.118913 29.118195 22.047935 22.045915 15.959731 15.958067 15.958416 15.958556 15.957271 21.398269 20.480053 20.497038 20.497647 2.334081 2.519699 2.091709 2.175990 2.444687 1.969611 1.662685 1.771582 1.691530 1.577173 1.704554 1.385280 1.308759 1.322905 1.364570 1.341027 1.260020 1.246886 1.325124 1.390036 2.046022 1.575615 1.711601 1.927360 2.323485 2.300166 2.275448 2.006054 2.417382 2.047741 2.412584 2.771479 2.416882 1.906224 1.777753 1.467081 1.192383 1.236057 1.229688 1.363512 1.301834 1.261881 0.913189 1.381058 1.301686 1.076972 1.194789 1.411047 1.679915 1.400366 1.337304 1.443157 1.536134 1.332784 1.482373 1.605826 1.536841 1.903561 2.041484 2.537418 2.065194 2.417361 2.625911 1.742626 1.814131 3.380242 2.677770 2.332831 2.313101 2.627657 2.896314 2.255705 2.362192 3.197506 2.798319 2.843479 2.676925 2.845051 2.869403 2.640907 2.952705 2.836209 2.710589 2.968138 3.046020 2.957170 2.813551 2.833040 2.736989 2.757567 2.568078 2.608992 2.630618 2.640409 2.586798 2.638875 2.815279 2.761168 3.709945 3.996743 5.284631 5.109153 16.521834 16.536941 16.551909 34.749752 57.396719 57.406869 57.393110 57.392783 57.381028 80.071035 80.074798 105.845080 105.845725 561.683678 9.130639257417D+02 PT2062.500S 2018-02-22T21:46:21.000+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 Cl O O N N C C C C C H H H H H H H H H H H -0.028634 -0.251553 -0.248984 -0.376340 -0.075441 -0.360988 0.281550 -0.590665 -0.643146 -0.535704 0.256725 0.243032 0.337294 0.269374 0.291327 0.266621 0.242986 0.222023 0.241065 0.233495 0.225964 0.00000 -10.02206 -9.96158 -9.95241 -9.94849 -9.92760 -9.16848 -6.99399 -6.98088 -6.98049 -0.99575 -0.94386 -0.84855 -0.80095 -0.76805 -0.68519 -0.64452 -0.62216 -0.56944 -0.52773 -0.50214 -0.46494 -0.43768 -0.42719 -0.40819 -0.40378 -0.39521 -0.37983 -0.37202 -0.36542 -0.35664 -0.33679 -0.33131 -0.32073 -0.26067 -0.25638 -0.25116 -0.21514 -0.21256 -0.20240 -0.03285 -0.01247 0.00900 0.05921 0.07918 0.09270 0.10112 0.10321 0.10697 0.12605 0.14679 0.15345 0.15564 0.16638 0.16937 0.17138 0.17812 0.18905 0.21200 0.21653 0.24599 0.25219 0.25571 0.26750 0.27529 0.28232 0.30557 0.31952 0.32014 0.34642 0.36520 0.37822 0.39423 0.42013 0.44618 0.49528 0.53298 0.56479 0.57884 0.59211 0.62126 0.64052 0.65696 0.70282 0.71875 0.73200 0.76417 0.80682 0.82562 0.83221 0.83968 0.87241 0.89239 0.89669 0.92056 0.94516 0.98523 0.99273 1.03733 1.05431 1.08136 1.08592 1.10004 1.11266 1.12589 1.13622 1.16129 1.23660 1.38270 1.40981 1.64875 1.67538 5.89958 5.90819 5.92153 8.63672 22.36730 22.47250 22.49849 22.54907 22.59323 31.45411 31.48369 41.47105 41.55423 217.50711 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 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0.03062 -0.19416 -0.92237 1.18750 0.84167 -0.13514 0.12405 -0.59515 -0.23290 -1.29580 -0.17553 0.66303 0.07681 0.15866 0.14467 0.12966 0.10185 -0.02116 0.01254 -0.00109 -0.00653 -0.00592 -0.04048 -0.18273 0.04457 0.00986 0.02716 -0.00038 0.02539 0.00294 -0.00119 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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0.15941 0.37672 1.13251 0.85922 0.97076 0.85543 1.26243 1.01466 1.10575 0.45994 0.24710 0.40299 1.15909 0.83129 0.82021 0.68743 0.95783 1.02320 1.15144 0.12858 0.20837 0.40924 1.15949 0.83075 0.84951 0.72557 0.96061 0.82933 1.17232 0.09911 0.09232 0.38412 1.17428 0.81433 0.73242 0.60369 0.78834 0.93146 0.93034 0.02164 0.17441 0.16351 1.17449 0.81447 0.79574 0.12640 0.84780 0.85240 0.79647 0.08062 0.06038 0.15461 1.17450 0.81410 0.73951 0.75530 0.94563 0.68562 0.94155 0.19580 0.08761 0.20240 1.17425 0.81439 0.73689 0.69037 0.79477 0.93455 0.96123 0.09480 0.18435 0.21434 1.17441 0.81431 0.75366 0.66707 0.96947 0.79277 0.85749 0.20922 0.11003 0.13572 0.50170 0.23551 0.51139 0.24570 0.48254 0.17618 0.50971 0.22589 0.50908 0.21288 0.50169 0.22328 0.50899 0.25732 0.51312 0.26563 0.51104 0.25651 0.51150 0.25348 0.51337 0.26402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N C C C C C H H H H H H H H H H H -0.086774 -0.268179 -0.310791 -0.376668 -0.103135 -0.334428 0.296618 -0.542017 -0.599933 -0.484157 0.262792 0.242908 0.341288 0.264396 0.278040 0.275027 0.233686 0.221252 0.232453 0.235020 0.222604 0.00000 -3.68969909e-01 6.86747465e-01 5.21616958e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9378 1.7455 0.1326 1.9860 -60.6939 -71.3403 -67.1901 -9.4030 -2.2763 3.8453 5.7142 -4.9322 -0.7820 -9.4030 -2.2763 3.8453 -97.2825 -3.8055 -1.6712 -35.2704 -43.3999 8.7711 -21.1825 -11.4811 -2.6585 -3.8222 -2049.2133 -790.1811 -160.8397 -190.8213 61.0754 -140.9610 4.5901 73.5454 -1.2369 -479.6030 -367.8865 -160.9444 8.7577 14.7982 -37.2805 0 -916.4514646 4.274E-9 1.617E-5 4.248405,-3.6669909,-0.581414,-6.9908936,-1.6923455,2.858914 C01 [X(C5H11Cl1N2O2)] -0.3689699 0.6867475 0.0521617 @ 0.000000600 0.000007510 0.000003748 0.000018696 -0.000005205 0.000038995 0.000030966 -0.000022199 0.000008118 -0.000007897 0.000049902 0.000008216 -0.000016885 0.000000676 -0.000026499 -0.000011892 -0.000052234 0.000030782 -0.000005700 0.000029674 -0.000020604 -0.000009325 0.000006203 0.000006515 0.000013373 0.000006752 0.000002769 0.000000707 -0.000015713 -0.000028604 0.000036811 -0.000006991 -0.000016342 -0.000009685 -0.000005290 -0.000004760 -0.000008375 -0.000000754 -0.000012609 -0.000005501 -0.000001965 0.000004627 -0.000005120 -0.000001458 -0.000004359 0.000002658 0.000001614 -0.000003121 0.000000960 0.000000767 -0.000005975 -0.000005459 -0.000000881 0.000000655 -0.000004975 0.000010576 0.000008372 -0.000000198 -0.000005996 0.000006971 -0.000013758 0.000005010 0.000003107 155.51869999999997 AuxInfo=1/0/N:9,10,8,6,7,1,4,5,3,2/CRV:5.3,9.1/rA:21ClOO1NNCC3CCCHHHHHHHHHHH/rB:;;;s2;s4;s3s4s5;s1s6;s5;s2;s6;s6;s4;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257674 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.51869999999997 0 1 AuxInfo=1/0/N:9,10,8,6,7,1,4,5,3,2/CRV:5.3,9.1/rA:21ClOO1NNCC3CCCHHHHHHHHHHH/rB:;;;s2;s4;s3s4s5;s1s6;s5;s2;s6;s6;s4;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15523.inp" -scrdir="/scratch/" chk=000257674-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 000257674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000101 0.000031 0.141033 0.036149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.555011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.9713957201 130 296 130 44 44 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 21 21 21 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 0 155.51869999999997 AuxInfo=1/0/N:9,10,8,6,7,1,4,5,3,2/CRV:5.3,9.1/rA:21ClOO1NNCC3CCCHHHHHHHHHHH/rB:;;;s2;s4;s3s4s5;s1s6;s5;s2;s6;s6;s4;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.884424 0.000000 5.223897 3.614949 0.000000 3.233558 2.623800 2.351111 0.000000 5.159598 1.475985 2.341593 2.360638 0.000000 2.822687 4.073323 2.872245 1.458705 3.726291 0.000000 4.457373 2.433974 1.271082 1.384722 1.420309 2.479077 0.000000 1.901587 4.845707 3.847334 2.497964 4.575332 1.530725 3.479663 0.000000 6.621884 2.454041 2.885615 3.679024 1.469907 4.958078 2.507933 5.921530 0.000000 4.977304 1.483208 4.562397 3.534856 2.408659 4.888058 3.431345 5.258291 3.297765 0.000000 3.802786 4.606601 2.380753 2.074010 3.923952 1.107422 2.517639 2.151513 4.940672 5.514602 0.000000 2.999390 4.525790 3.698893 2.113742 4.414255 1.105795 3.255684 2.169257 5.596992 5.448769 1.791980 0.000000 3.039428 2.142066 3.237334 1.021665 2.492832 2.164636 2.072615 2.946606 3.866818 2.963553 3.003506 2.504289 0.000000 2.432920 5.906792 4.574020 3.453771 5.593795 2.195872 4.401682 1.100547 6.888568 6.355954 2.525258 2.511335 3.939323 0.000000 2.434034 4.822344 3.654355 2.758740 4.375643 2.198321 3.391090 1.099386 5.681936 5.037429 2.547640 3.101954 3.272048 1.816725 0.000000 6.962889 3.376001 2.453075 3.949768 2.078830 5.018986 2.599224 5.978519 1.101321 4.194161 4.763022 5.738044 4.388723 6.857701 5.663935 0.000000 7.075001 2.691978 3.430278 4.027574 2.140957 5.294134 3.023012 6.439289 1.107300 3.781739 5.294003 5.743479 4.120940 7.373986 6.365242 1.802462 0.000000 7.158885 2.780895 3.799937 4.476362 2.118524 5.811079 3.376486 6.614777 1.103083 3.159074 5.865643 6.498279 4.532348 7.628650 6.262549 1.798045 1.804653 0.000000 5.128017 2.057094 5.471357 4.113597 3.328233 5.407784 4.266210 5.748162 4.171369 1.102350 6.167005 5.797014 3.324934 6.817894 5.665417 5.146577 4.448283 4.026600 0.000000 4.264329 2.141308 4.426041 3.312299 2.668745 4.490511 3.354827 4.568533 3.798552 1.104547 5.145576 5.168784 2.845125 5.656465 4.217817 4.498943 4.467445 3.733980 1.815353 0.000000 5.981921 2.140289 4.909995 4.356774 2.687086 5.738402 3.942177 6.125154 3.120272 1.104930 6.233650 6.375738 3.930038 7.224904 5.776593 4.010893 3.683251 2.619811 1.808266 1.809933 0.000000 C5H11ClN2O2 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 0 155.51869999999997 AuxInfo=1/0/N:9,10,8,6,7,1,4,5,3,2/CRV:5.3,9.1/rA:21ClOO1NNCC3CCCHHHHHHHHHHH/rB:;;;s2;s4;s3s4s5;s1s6;s5;s2;s6;s6;s4;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6523975 0.5986400 0.4638269 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= 3741 NPrTT= 18387 LenC2= 3495 LenP2D= 11832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.66D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -916.244502097654 -915.980865700241 0.263636397413 -916.346189010361 -0.365323310120 -916.405963667226 -0.059774656865 -916.445946746251 -0.039983079025 -916.450874285776 -0.004927539525 -916.451355143183 -0.000480857407 -916.451412488441 -0.000057345258 -916.451416054988 -0.000003566547 -916.451467479089 -0.000051424101 -916.451466627880 0.000000851209 -916.451467796015 -0.000001168135 -916.451467769904 0.000000026112 -916.451467819904 -0.000000050000 -916.451467821873 -0.000000001970 -916.451467821987 -0.000000000114 -916.451467822002 -0.000000000014 -916.451467821995 0.000000000007 -916.451467822 18 9.130639584362e+02 -3.430986195925e+03 9.664993739471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.73D-15 1.52D-09 XBig12= 1.36D+02 4.00D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.73D-15 1.52D-09 XBig12= 6.25D+01 1.61D+00. 63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 1.99D-01 5.50D-02. 63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 6.23D-05 9.48D-04. 36 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 5.70D-09 6.14D-06. 3 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 3.06D-13 5.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.567 -1.735 99.060 -4.501 4.304 59.142 136.240 -10.469 185.066 -12.924 21.330 97.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.600S 2018-02-22T21:49:06.000+01:00 -100.68981 -18.81659 -18.72848 -14.06406 -14.02116 -10.02205 -9.96158 -9.95241 -9.94849 -9.92760 -9.16849 -6.99399 -6.98088 -6.98049 -0.99575 -0.94385 -0.84854 -0.80094 -0.76805 -0.68519 -0.64452 -0.62216 -0.56944 -0.52772 -0.50214 -0.46494 -0.43768 -0.42718 -0.40819 -0.40378 -0.39521 -0.37983 -0.37202 -0.36542 -0.35663 -0.33679 -0.33131 -0.32073 -0.26067 -0.25639 -0.25116 -0.21513 -0.21256 -0.20240 -0.03285 -0.01247 0.00900 0.05921 0.07918 0.09270 0.10112 0.10321 0.10698 0.12605 0.14679 0.15344 0.15563 0.16638 0.16938 0.17141 0.17812 0.18907 0.21200 0.21655 0.24599 0.25220 0.25571 0.26751 0.27530 0.28233 0.30558 0.31951 0.32014 0.34644 0.36522 0.37823 0.39421 0.42013 0.44624 0.49529 0.53298 0.56480 0.57884 0.59211 0.62125 0.64052 0.65696 0.70280 0.71876 0.73200 0.76419 0.80682 0.82563 0.83221 0.83969 0.87240 0.89239 0.89669 0.92058 0.94517 0.98524 0.99274 1.03732 1.05429 1.08136 1.08593 1.10005 1.11267 1.12590 1.13622 1.16130 1.23659 1.38270 1.40986 1.64874 1.67535 5.89958 5.90816 5.92156 8.63672 22.36731 22.47250 22.49850 22.54908 22.59323 31.45412 31.48369 41.47105 41.55424 217.50711 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 Cl O O N N C C C C C H H H H H H H H H H H -0.086756 -0.268154 -0.310846 -0.376667 -0.103208 -0.334474 0.296789 -0.541989 -0.599959 -0.484150 0.262773 0.242923 0.341258 0.264402 0.278024 0.275022 0.233696 0.221256 0.232441 0.235015 0.222604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O N N C C C C C -0.086756 -0.268154 -0.310846 -0.035409 -0.103208 0.171222 0.296789 0.000437 0.130015 0.205911 0.00000 2.67172571e-01 7.34100344e-01 -7.53908791e-03 9.95668967e+01 -1.73492572e+00 9.90599531e+01 -4.50129532e+00 4.30422168e+00 5.91422617e+01 -6.2666 -4.4194 0.0013 0.0023 0.0035 7.4366 20.8643 36.7683 79.1237 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 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