Gaussian 09 GINC-KIMIK2034 CBGUSER 000243401 EM64L-G09RevD.01 20-Jan-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 163.5374 0 1 AuxInfo=1/0/N:9,8,6,5,11,7,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s2s3;s1s10;s4;s5;s5;s7;s7;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22028.inp" -scrdir="/scratch/" chk=000243401.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 000243401 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 7 10 10 5 7 8 12 6 13 14 9 17 18 15 16 19 20 21 22 23 24 11 25 26 1.7659 1.4647 1.3741 1.2034 1.54 1.537 1.5322 1.1214 1.5344 1.1079 1.1067 1.5269 1.1065 1.1127 1.1056 1.1043 1.0978 1.0951 1.0951 1.0952 1.0963 1.0963 1.5075 1.1119 1.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 5 5 5 7 7 8 4 4 4 6 6 13 5 5 5 9 9 17 2 2 2 4 4 15 4 4 4 19 19 20 6 6 6 22 22 23 2 2 3 1 1 1 10 10 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 13 14 13 14 14 9 17 18 17 18 18 4 15 16 15 16 16 19 20 21 20 21 21 22 23 24 23 24 24 3 11 11 10 25 26 25 26 26 117.9322 112.3845 110.4586 108.4189 110.1993 106.7036 108.5179 112.9716 109.0273 109.7399 109.5361 109.7966 105.4945 111.5471 110.2739 109.7697 109.6984 109.2775 106.1235 109.4818 109.5516 101.9849 112.4572 112.5171 110.3227 110.9777 111.6723 111.6589 107.2254 107.6607 107.4225 111.8952 111.5215 110.9671 107.6106 107.5083 107.1057 123.562 107.2654 129.1671 109.0066 109.4928 109.4372 111.1196 110.631 107.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 15 16 3 11 6 13 14 6 13 14 6 13 14 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 9 17 18 9 17 18 9 17 18 22 23 24 22 23 24 22 23 24 1 25 26 1 25 26 -107.0314 16.7218 133.6041 -3.8623 176.917 63.7475 -174.2216 -59.1356 -172.7337 -50.7028 64.3832 -53.9487 68.0822 -176.8318 61.3477 -60.6802 173.9975 -62.3158 175.6563 50.3341 -179.9438 58.0284 -67.2939 -66.6631 173.7566 53.46 58.1114 -61.4689 178.2346 174.6122 55.0319 -65.2647 171.7866 49.6332 -66.9414 50.0417 -72.1117 171.3138 -65.3618 172.4848 55.9102 -60.9815 59.6151 178.9369 61.5027 -177.9007 -58.5789 177.4607 -61.9427 57.3791 171.7363 50.9796 -67.8815 -7.4261 -128.1827 112.9562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 5050 NPrTT= 24585 LenC2= 4742 LenP2D= 15943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.74D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00194 0.00285 0.00361 0.00392 0.00531 0.00860 0.02930 0.03325 0.03557 0.03683 0.04726 0.04814 0.04924 0.05010 0.05357 0.05480 0.05502 0.05570 0.05591 0.05948 0.06153 0.06990 0.07860 0.08335 0.09100 0.11753 0.12164 0.12604 0.13683 0.15851 0.15952 0.15952 0.15999 0.16019 0.16092 0.16429 0.16878 0.17506 0.18791 0.21035 0.21836 0.22454 0.22913 0.24229 0.24958 0.27230 0.28735 0.29099 0.29333 0.29650 0.30840 0.32028 0.32227 0.32550 0.32663 0.32893 0.33025 0.33096 0.33307 0.33545 0.33795 0.34049 0.34104 0.34147 0.34237 0.34291 0.35840 0.37477 0.39424 0.58354 0.98168 RFO step: Lambda=-7.31215065D-08. 1 2 3 0.00123214 0.00000144 0.00000000 0.00000134 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.56891 2.83541 2.61814 2.36643 2.93420 2.91384 2.92445 2.10338 2.92284 2.09630 2.09603 2.91872 2.09770 2.09155 2.08496 2.08472 2.08700 2.09080 2.08822 2.09143 2.09035 2.08889 2.87052 2.07235 2.07476 2.06220 1.97256 1.94287 1.88229 1.93887 1.82847 1.89269 2.01062 1.87941 1.90798 1.89551 1.91524 1.84777 1.95732 1.90676 1.92017 1.91066 1.89982 1.86690 1.92321 1.89190 1.81707 1.96326 1.93723 1.92511 1.92897 1.94742 1.93078 1.88315 1.88777 1.88374 1.94075 1.93367 1.94379 1.88013 1.88295 1.87992 2.18729 1.92139 2.17443 1.91091 1.85263 1.84747 1.92646 1.95333 1.96794 -1.90402 0.25128 2.30077 -0.09449 3.06030 1.10393 -3.06149 -1.06177 -2.98300 -0.86523 1.13449 -0.90879 1.20897 -3.07449 1.15769 -0.95550 -3.12196 -1.04071 3.12929 0.96283 -3.08082 1.08917 -1.07729 -1.08826 3.09950 1.00210 1.12654 -0.96889 -3.06629 3.12695 1.03153 -1.06587 3.06019 0.93862 -1.10586 0.95117 -1.17040 3.06831 -1.06112 3.10050 1.05602 -1.03867 1.05168 -3.13940 1.08065 -3.11217 -1.02007 3.11572 -1.07711 1.01499 -1.38648 2.86344 0.65637 1.76819 -0.26507 -2.47215 0.00001 0.00001 0.00010 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00004 0.00003 0.00006 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00011 0.00001 -0.00006 -0.00007 0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00005 0.00003 0.00001 0.00014 -0.00010 -0.00007 0.00007 -0.00004 0.00089 0.00087 0.00085 -0.00037 -0.00050 -0.00011 -0.00016 -0.00017 -0.00010 -0.00015 -0.00017 -0.00012 -0.00017 -0.00019 0.00045 0.00041 0.00045 0.00045 0.00041 0.00045 0.00045 0.00040 0.00044 -0.00007 -0.00006 -0.00008 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00005 -0.00041 -0.00041 -0.00043 -0.00035 -0.00036 -0.00038 -0.00032 -0.00033 -0.00035 -0.00016 -0.00017 -0.00016 -0.00013 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 0.00164 0.00150 0.00156 0.00151 0.00137 0.00143 0.00021 0.00001 0.00015 0.00000 0.00011 0.00000 -0.00005 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00004 -0.00010 -0.00020 0.00002 0.00001 0.00001 0.00019 -0.00002 0.00003 -0.00006 0.00006 -0.00011 0.00004 0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00009 0.00001 -0.00018 0.00001 0.00007 -0.00007 0.00018 -0.00001 0.00003 0.00006 0.00000 -0.00004 -0.00005 -0.00001 0.00007 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00016 -0.00018 -0.00017 -0.00017 -0.00009 0.00017 0.00006 0.00016 0.00011 -0.00009 -0.00006 0.00035 0.00024 0.00015 -0.00001 0.00002 0.00003 -0.00014 -0.00011 0.00002 -0.00014 -0.00011 -0.00053 -0.00037 -0.00045 -0.00041 -0.00024 -0.00032 -0.00050 -0.00034 -0.00042 0.00078 0.00077 0.00074 0.00054 0.00053 0.00050 0.00077 0.00076 0.00073 0.00041 0.00038 0.00034 0.00055 0.00052 0.00048 0.00056 0.00052 0.00048 0.00070 0.00074 0.00072 0.00072 0.00076 0.00074 0.00070 0.00074 0.00072 0.00035 0.00056 0.00017 0.00024 0.00045 0.00006 0.00015 0.00002 0.00019 0.00002 0.00017 0.00003 -0.00005 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00010 0.00001 -0.00003 -0.00011 -0.00016 0.00000 -0.00001 0.00001 0.00020 -0.00001 0.00005 -0.00010 0.00011 -0.00014 0.00005 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00011 0.00003 -0.00007 0.00002 0.00001 -0.00014 0.00020 -0.00001 -0.00001 0.00009 -0.00002 -0.00004 -0.00003 0.00000 0.00008 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00003 0.00012 -0.00015 -0.00016 -0.00003 -0.00020 0.00011 0.00012 0.00012 0.00100 0.00079 0.00079 -0.00002 -0.00026 0.00004 -0.00017 -0.00015 -0.00008 -0.00029 -0.00027 -0.00010 -0.00032 -0.00030 -0.00008 0.00004 0.00000 0.00004 0.00017 0.00013 -0.00006 0.00007 0.00003 0.00071 0.00071 0.00066 0.00050 0.00050 0.00045 0.00073 0.00073 0.00068 0.00001 -0.00003 -0.00010 0.00020 0.00016 0.00010 0.00023 0.00019 0.00013 0.00054 0.00057 0.00056 0.00059 0.00061 0.00060 0.00056 0.00059 0.00058 0.00199 0.00206 0.00173 0.00175 0.00182 0.00148 3.56906 2.83542 2.61833 2.36645 2.93437 2.91387 2.92440 2.10336 2.92281 2.09628 2.09606 2.91869 2.09772 2.09154 2.08495 2.08472 2.08698 2.09082 2.08823 2.09145 2.09034 2.08891 2.87042 2.07235 2.07473 2.06208 1.97240 1.94287 1.88228 1.93887 1.82867 1.89267 2.01067 1.87932 1.90809 1.89538 1.91529 1.84778 1.95735 1.90677 1.92020 1.91067 1.89971 1.86693 1.92314 1.89192 1.81707 1.96311 1.93743 1.92511 1.92896 1.94751 1.93076 1.88311 1.88775 1.88374 1.94083 1.93366 1.94377 1.88011 1.88290 1.87993 2.18732 1.92150 2.17428 1.91076 1.85260 1.84728 1.92656 1.95345 1.96806 -1.90303 0.25206 2.30156 -0.09451 3.06004 1.10397 -3.06166 -1.06192 -2.98308 -0.86553 1.13422 -0.90890 1.20866 -3.07479 1.15761 -0.95545 -3.12195 -1.04067 3.12945 0.96295 -3.08088 1.08924 -1.07726 -1.08755 3.10021 1.00276 1.12704 -0.96839 -3.06584 3.12769 1.03226 -1.06519 3.06019 0.93859 -1.10595 0.95137 -1.17024 3.06841 -1.06089 3.10069 1.05615 -1.03813 1.05225 -3.13883 1.08124 -3.11156 -1.01946 3.11628 -1.07653 1.01557 -1.38449 2.86550 0.65809 1.76994 -0.26325 -2.47066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000017 0.007585 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 7 10 10 5 7 8 12 6 13 14 9 17 18 15 16 19 20 21 22 23 24 11 25 26 1.8886 1.5004 1.3855 1.2523 1.5527 1.5419 1.5476 1.1131 1.5467 1.1093 1.1092 1.5445 1.1101 1.1068 1.1033 1.1032 1.1044 1.1064 1.105 1.1067 1.1062 1.1054 1.519 1.0966 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 5 5 5 7 7 8 4 4 4 6 6 13 5 5 5 9 9 17 2 2 2 4 4 15 4 4 4 19 19 20 6 6 6 22 22 23 2 2 3 1 1 1 10 10 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 13 14 13 14 14 9 17 18 17 18 18 4 15 16 15 16 16 19 20 21 20 21 21 22 23 24 23 24 24 3 11 11 10 25 26 25 26 26 118.1553 113.0194 111.3182 107.8473 111.089 104.7639 108.4429 115.2001 107.6824 109.3193 108.6049 109.735 105.8694 112.1463 109.249 110.0177 109.4727 108.8517 106.9653 110.1917 108.3982 104.1103 112.4863 110.9952 110.3009 110.5218 111.5788 110.6256 107.8964 108.1615 107.9305 111.1968 110.7909 111.3708 107.7234 107.885 107.7116 125.3225 110.0873 124.5855 109.4872 106.1479 105.8524 110.3778 111.9174 112.7545 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 7 7 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 7 7 7 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 4 15 16 3 11 6 13 14 6 13 14 6 13 14 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 9 17 18 9 17 18 9 17 18 22 23 24 22 23 24 22 23 24 1 25 26 1 25 -109.0925 14.397 131.8246 -5.4138 175.3424 63.2504 -175.4105 -60.8347 -170.9134 -49.5743 65.0015 -52.0701 69.269 -176.1552 66.3308 -54.746 -178.8749 -59.6282 179.2949 55.166 -176.5182 62.405 -61.7239 -62.3524 177.5884 57.4163 64.5459 -55.5133 -175.6854 179.1613 59.1021 -61.07 175.3359 53.779 -63.3609 54.4982 -67.0588 175.8014 -60.7977 177.6454 60.5055 -59.5117 60.257 -179.8741 61.917 -178.3143 -58.4455 178.5173 -61.714 58.1549 -79.4394 164.0631 37.607 101.31 -15.1875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 2 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 0 163.5374 AuxInfo=1/0/N:9,8,6,5,11,7,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s2s3;s1s10;s4;s5;s5;s7;s7;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.879173 0.000000 2.941043 2.272612 0.000000 5.954985 2.451441 3.683857 0.000000 5.590616 2.978445 3.483038 1.539963 0.000000 5.704154 3.698012 3.252297 2.563241 1.534391 0.000000 5.098864 1.464745 2.742113 1.537013 2.556688 3.108092 0.000000 6.517400 2.941998 4.762682 1.532208 2.523612 3.902852 2.517219 0.000000 6.086862 4.883734 4.112285 3.909328 2.531180 1.526945 4.549938 5.039835 0.000000 2.669278 1.374078 1.203448 3.387267 3.378247 3.677479 2.432930 4.123711 4.604248 0.000000 1.765903 2.321709 2.452059 4.514064 4.399407 4.896487 3.708904 4.870605 5.574307 1.507525 0.000000 6.901820 3.396950 4.380126 1.121416 2.172639 2.752143 2.147277 2.167180 4.129226 4.290570 5.535634 0.000000 6.485473 3.936873 4.561055 2.170549 1.107867 2.172238 3.501584 2.681565 2.698516 4.408602 5.282985 2.546409 0.000000 4.738657 2.632091 3.134977 2.178888 1.106712 2.174722 2.798456 2.802140 2.822989 2.817056 3.553515 3.094276 1.762745 0.000000 5.054678 2.109877 2.303649 2.209720 2.850896 2.811803 1.105554 3.497663 4.260798 2.505789 3.976426 2.498264 3.877212 3.188856 0.000000 5.715378 2.009147 3.566567 2.209487 3.527215 4.140730 1.104281 2.725920 5.614997 3.148709 4.258708 2.560656 4.352805 3.789704 1.813753 0.000000 6.643132 4.303981 3.971617 2.743298 2.180655 1.106486 3.362826 4.141312 2.166763 4.460249 5.794700 2.462931 2.595739 3.092052 2.956220 4.237788 0.000000 4.936460 3.275343 2.298067 2.872735 2.178839 1.112675 2.824829 4.296525 2.165971 2.976972 4.294184 3.180617 3.090614 2.486418 2.247285 3.867003 1.773743 0.000000 5.860581 2.591184 4.577351 2.181115 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-0.37973 -0.07241 0.22430 -0.18816 0.34741 -0.32787 0.52287 0.16254 -0.30475 -0.38424 -0.34671 -1.16350 -0.64406 -0.90275 -0.18684 -0.35871 0.54665 -0.10706 0.13624 0.05576 -1.24629 -0.18564 1.49621 1.34527 -0.21313 -0.51195 -0.57990 -0.07051 0.08231 -0.93035 -0.11309 -0.12113 0.20610 -0.01909 0.52447 0.18302 -0.50068 -0.05768 -0.18648 0.02518 0.08717 -0.04890 -0.12934 -0.01772 0.04312 -0.12629 0.01778 -0.01427 0.01573 -0.00040 -0.01227 -0.03553 -0.00860 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97373 1.01209 1.08586 0.91604 1.79810 1.78713 1.80331 0.22773 0.22843 0.22724 0.86422 0.72714 0.93117 0.85509 0.60572 0.95951 1.13233 0.85935 0.94526 0.88677 1.12979 1.11583 1.20035 0.32716 0.25922 0.39896 1.13246 0.85919 0.97507 0.83718 1.15032 1.17218 1.08815 0.36682 0.31395 0.29358 1.17433 0.81413 0.72747 0.54118 0.86490 0.87656 0.87612 0.05280 0.02590 0.06915 1.17430 0.81420 0.72480 0.62136 0.91463 0.86470 0.88268 0.19341 0.05396 0.13531 1.17426 0.81426 0.72186 0.61642 0.92515 0.86439 0.88094 0.18434 0.05589 0.14399 1.17441 0.81410 0.74678 0.64139 0.78325 0.96542 0.84095 0.06297 0.21380 0.12210 1.17422 0.81429 0.72533 0.69155 0.93074 0.89274 0.90025 0.23635 0.18074 0.18639 1.17422 0.81433 0.72586 0.67835 0.91490 0.89313 0.91139 0.21806 0.16798 0.21421 1.17454 0.81404 0.81036 0.15300 0.82720 0.80707 0.85045 0.06319 0.07980 0.07360 1.17425 0.81413 0.72419 0.83384 0.89402 0.83544 0.94731 0.18341 0.11900 0.21479 0.50969 0.29165 0.51381 0.29035 0.51526 0.28739 0.50975 0.23321 0.51543 0.26721 0.51580 0.29423 0.51020 0.23367 0.51184 0.25853 0.51591 0.27053 0.51500 0.26533 0.51571 0.27747 0.51468 0.26857 0.51496 0.26310 0.49905 0.20848 0.49991 0.21174 -1.4610 -2.9614 0.7528 3.3869 -75.8177 -79.8467 -73.3461 -4.2206 2.1402 2.6169 0.5191 -3.5098 2.9907 -4.2206 2.1402 2.6169 -10.4450 -76.8826 -31.4789 -9.5182 -40.4707 -11.4110 -0.1228 -26.6650 -15.8146 -1.4752 -2170.4722 -1196.0448 -343.1617 -231.3396 -126.0763 -197.3235 -28.4480 -103.8431 -32.2824 -580.5840 -415.4390 -262.0672 -27.9973 -35.8761 -71.4149 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 0 163.5374 AuxInfo=1/0/N:9,8,6,5,11,7,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s2s3;s1s10;s4;s5;s5;s7;s7;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302081 0.000000 3.623743 2.343906 0.000000 4.806644 2.495194 3.820928 0.000000 4.352867 3.085848 3.666174 1.552712 0.000000 5.126515 3.859048 3.514879 2.616922 1.546699 0.000000 4.579294 1.500432 2.835667 1.541939 2.580882 3.178779 0.000000 4.881952 2.976366 4.887979 1.547553 2.559878 3.964331 2.547492 0.000000 5.412876 5.027451 4.334850 3.976330 2.564942 1.544520 4.617325 5.111553 0.000000 2.790735 1.385462 1.252261 3.458270 3.523919 3.899146 2.476411 4.176458 4.802876 0.000000 1.888586 2.381706 2.456640 4.614470 4.573158 5.123026 3.792942 4.961746 5.776141 1.519015 0.000000 5.898854 3.414559 4.511827 1.113062 2.170065 2.788004 2.119250 2.173407 4.206585 4.348164 5.619136 0.000000 4.944184 4.029110 4.750492 2.165142 1.109312 2.172016 3.512038 2.689408 2.751287 4.550970 5.461677 2.534409 0.000000 3.283160 2.753944 3.292224 2.186483 1.109170 2.186577 2.832922 2.839061 2.818957 2.966120 3.743276 3.089065 1.770237 0.000000 4.969004 2.124519 2.361430 2.212737 2.830234 2.845714 1.103314 3.524483 4.284878 2.524450 4.019872 2.496542 3.856666 3.160566 0.000000 5.329575 2.067701 3.647358 2.193977 3.538371 4.173016 1.103187 2.768926 5.657723 3.201778 4.381279 2.470046 4.342562 3.843201 1.810777 0.000000 6.160862 4.492698 4.284114 2.820706 2.180950 1.110053 3.479649 4.204443 2.181936 4.711537 6.042620 2.533227 2.545981 3.099343 3.080728 4.295442 0.000000 4.907850 3.457352 2.600246 2.904491 2.188442 1.106799 2.886281 4.356035 2.171469 3.240643 4.561213 3.167249 3.092508 2.528406 2.254754 3.891843 1.781634 0.000000 3.996759 2.670296 4.694526 2.193833 2.831887 4.320082 2.838703 1.104392 5.311830 3.783438 4.261792 3.098119 3.038720 2.662757 3.852791 3.159672 4.802085 4.613661 0.000000 5.597444 3.305731 5.404183 2.208731 3.531250 4.804631 2.783632 1.106404 6.073498 4.648772 5.429632 2.525494 3.717212 3.855616 3.811272 2.546508 4.906725 5.083976 1.787397 0.000000 5.494763 4.003239 5.746260 2.195640 2.794122 4.201159 3.509257 1.105038 5.158745 5.106554 5.850081 2.523340 2.460882 3.192323 4.377144 3.773753 4.337117 4.829732 1.789296 1.788306 0.000000 5.950428 5.676826 5.308569 4.264353 2.829589 2.201487 5.203706 5.192341 1.106739 5.628298 6.538756 4.402930 2.558338 3.188413 5.026747 6.193466 2.549759 3.102157 5.449854 6.189794 5.001318 0.000000 4.634689 4.884085 4.059894 4.309093 2.829015 2.195913 4.812565 5.305691 1.106166 4.456452 5.189036 4.785322 3.101476 2.630923 4.552788 5.905263 3.106695 2.531014 5.274712 6.319372 5.426897 1.787133 0.000000 6.226159 5.765916 4.708268 4.807859 3.530468 2.202663 5.281274 6.067264 1.105392 5.404793 6.430437 4.898843 3.775131 3.831331 4.746763 6.291915 2.529348 2.516305 6.322659 6.969811 6.147830 1.788347 1.785911 0.000000 2.433390 3.312262 2.625838 5.514134 5.340042 5.648243 4.614794 5.999958 6.148285 2.161046 1.096638 6.469787 6.259338 4.505984 4.630686 5.220431 6.593391 4.960027 5.334169 6.481565 6.875517 6.999166 5.477326 6.663879 0.000000 2.430015 2.532410 3.273388 4.910312 5.152671 5.884832 4.016532 4.995790 6.671980 2.181254 1.097916 5.911800 5.996364 4.381014 4.430292 4.354907 6.729302 5.367969 4.226822 5.276221 5.940964 7.375345 6.145763 7.379014 1.827409 0.000000 0.9686799 0.5881504 0.5179806 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= 144 144 144 144 144 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 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 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 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 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 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= 5050 NPrTT= 24585 LenC2= 4772 LenP2D= 15965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.372370888378 -923.376056576111 -0.003685687733 -923.560520294784 -0.184463718674 -923.380860887956 0.179659406828 -923.642269329600 -0.261408441643 -923.661681326878 -0.019411997278 -923.662024116563 -0.000342789686 -923.662039460901 -0.000015344338 -923.662042129257 -0.000002668356 -923.662066180052 -0.000024050795 -923.662066385925 -0.000000205873 -923.662066336047 0.000000049878 -923.662066426670 -0.000000090623 -923.662066443374 -0.000000016704 -923.662066443632 -0.000000000258 -923.662066443627 0.000000000005 -923.662066443642 -0.000000000015 -923.662066444 17 9.206546982331e+02 -3.657891944224e+03 1.072152010645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74792840e-01 -1.16511017e+00 2.96166361e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024517456 0.034077752 0.002311597 0.005582366 -0.011599583 0.012003993 -0.012309280 0.051481733 -0.040709849 -0.005342113 -0.005631449 -0.001844594 -0.001211492 0.000279769 -0.003858353 0.005111950 0.003396465 -0.003803117 -0.004435546 -0.006469897 -0.010063959 0.001027200 -0.004179688 0.002053324 -0.000550471 0.005385768 -0.002832188 0.010689908 -0.042365711 0.031475207 -0.005101919 -0.025943963 0.013356224 0.004768077 0.002178968 0.003138513 -0.000969014 -0.000925261 -0.000941917 0.001306039 0.000381101 0.001194461 0.000043112 -0.001353936 0.000914323 -0.006375274 -0.000585900 -0.002961557 -0.002290904 -0.001900098 -0.000040544 -0.004383500 -0.000359703 0.002356070 0.003510780 0.001476066 0.002882827 0.001131437 -0.006709722 -0.003477664 -0.006029987 0.000444886 0.002755842 -0.006411578 -0.002160451 0.003301651 0.004545776 0.001486627 0.004633071 -0.001180753 0.005101464 -0.003586214 -0.006225664 0.004352124 -0.001906846 0.000583395 0.000142640 -0.006350304 0.051481733 0.011965400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.673802281190 -923.674501595151 -0.000699313962 -923.674503168773 -0.000001573621 -923.674501483881 0.000001684891 -923.674505857341 -0.000004373459 -923.674471718885 0.000034138456 -923.674471874484 -0.000000155600 -923.674471831956 0.000000042529 -923.674471928240 -0.000000096285 -923.674471929537 -0.000000001297 -923.674471930156 -0.000000000619 -923.674471930161 -0.000000000005 -923.674471930195 -0.000000000034 -923.674471930 13 9.200561873562e+02 -3.654917744772e+03 1.071109626368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -100.704279 -18.817796 -18.776732 -10.047307 -9.976517 -9.957445 -9.912768 -9.887128 -9.883623 -9.883202 -9.874683 -9.182617 -7.009141 -6.994568 -6.994066 -1.020716 -0.945278 -0.786517 -0.742427 -0.690879 -0.669737 -0.626840 -0.605133 -0.544218 -0.522171 -0.485928 -0.468074 -0.445392 -0.434444 -0.410243 -0.400861 -0.397802 -0.381465 -0.376945 -0.355707 -0.346967 -0.341668 -0.324707 -0.321859 -0.307137 -0.296646 -0.283555 -0.277150 -0.271648 -0.270547 -0.267439 -0.259125 -0.240103 -0.093011 -0.003824 0.037613 0.085002 0.091920 0.108050 0.113746 0.115930 0.121669 0.131367 0.137420 0.143727 0.151625 0.154828 0.160547 0.169729 0.175420 0.182511 0.189280 0.195020 0.209843 0.213811 0.220083 0.230384 0.243600 0.250020 0.252948 0.264098 0.281576 0.293464 0.303017 0.308761 0.318579 0.320374 0.325787 0.345977 0.359934 0.374294 0.380300 0.404283 0.425314 0.441249 0.457826 0.470636 0.474461 0.489928 0.494630 0.529623 0.573699 0.599172 0.607754 0.639321 0.660949 0.678967 0.702459 0.745333 0.754173 0.819162 0.845820 0.846967 0.884615 0.903173 0.905139 0.969797 0.992041 1.023321 1.028620 1.041826 1.053139 1.075633 1.088810 1.093358 1.102945 1.121536 1.134434 1.143266 1.167962 1.225301 1.241790 1.255298 1.293376 1.324934 1.447086 1.641584 1.727878 5.888553 5.900531 5.906290 8.641668 22.344535 22.466466 22.556565 22.560007 22.619340 22.642122 22.665845 22.680976 41.496008 41.513994 217.512478 137.017175 29.115763 29.117028 15.957775 15.956227 15.958396 15.959050 15.957857 15.958528 15.956896 15.957690 21.398725 20.479268 20.498056 20.498794 2.491891 2.815083 2.407268 1.472086 1.591761 1.909611 1.690542 1.379914 1.647403 1.351587 1.527204 1.408187 1.275189 1.404266 1.555173 1.183940 1.758966 1.179460 1.167655 1.769621 1.462917 1.133101 1.143434 1.448224 1.494944 1.496119 1.513792 1.281292 2.043738 1.460858 2.081425 2.265906 2.428310 2.471099 2.365764 2.104864 1.234934 1.085771 1.390418 1.286866 1.198788 1.327540 1.141931 1.218188 1.125096 1.556776 1.224100 1.173872 1.014463 1.054862 1.639675 1.005538 1.088950 1.310091 1.323650 1.508757 1.453230 1.264185 1.382842 1.370463 1.417142 1.430205 1.376091 1.346222 1.641459 1.630356 1.600899 1.669307 1.906251 1.819592 1.816146 1.908856 1.878128 2.446271 2.403519 1.793367 2.184499 2.935526 2.419724 2.109224 2.287150 1.920243 2.430429 3.136536 2.002127 2.374229 2.879313 3.054926 2.783483 2.734630 2.668915 2.738195 2.894531 3.024548 2.928692 3.054709 3.074302 2.998392 3.125024 2.865779 2.928935 2.861550 2.764851 2.657988 2.663792 2.759972 2.752379 2.663477 2.700577 2.627557 2.734609 2.749196 2.676262 2.900947 2.821821 2.849152 5.186333 5.060812 16.517945 16.514430 16.568592 34.753883 57.407016 57.413312 57.403371 57.387516 57.402306 57.396982 57.381833 57.372566 105.847270 105.845616 561.705126 9.200561873562D+02 PT5777S 2018-01-20T22:22:54.000+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 C C C C C C C C H H H H H H H H H H H H H H H 0.029598 -0.255002 -0.188892 -0.022553 -0.379330 -0.381508 -0.365174 -0.732597 -0.712441 0.346747 -0.740381 0.198662 0.195837 0.197346 0.257037 0.217358 0.189976 0.256126 0.229631 0.213563 0.219679 0.206811 0.216750 0.221937 0.292467 0.288353 0.00000 -9.95745 -9.91277 -9.88713 -9.88362 -9.88320 -9.87468 -9.18262 -7.00914 -6.99457 -6.99407 -1.02072 -0.94528 -0.78652 -0.74243 -0.69088 -0.66974 -0.62684 -0.60513 -0.54422 -0.52217 -0.48593 -0.46807 -0.44539 -0.43444 -0.41024 -0.40086 -0.39780 -0.38146 -0.37695 -0.35571 -0.34697 -0.34167 -0.32471 -0.32186 -0.30714 -0.29665 -0.28355 -0.27715 -0.27165 -0.27055 -0.26744 -0.25913 -0.24010 -0.09301 -0.00382 0.03761 0.08500 0.09192 0.10805 0.11375 0.11593 0.12167 0.13137 0.13742 0.14373 0.15162 0.15483 0.16055 0.16973 0.17542 0.18251 0.18928 0.19502 0.20984 0.21381 0.22008 0.23038 0.24360 0.25002 0.25295 0.26410 0.28158 0.29346 0.30302 0.30876 0.31858 0.32037 0.32579 0.34598 0.35993 0.37429 0.38030 0.40428 0.42531 0.44125 0.45783 0.47064 0.47446 0.48993 0.49463 0.52962 0.57370 0.59917 0.60775 0.63932 0.66095 0.67897 0.70246 0.74533 0.75417 0.81916 0.84582 0.84697 0.88461 0.90317 0.90514 0.96980 0.99204 1.02332 1.02862 1.04183 1.05314 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0.00542 -0.03435 0.01255 0.00357 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22402 0.97418 1.01216 1.08735 0.92613 1.79942 1.80205 1.78547 0.22799 0.22774 0.22922 0.87628 0.91071 0.69732 0.91299 0.94872 0.64849 1.13240 0.85929 0.95139 0.89426 1.09693 1.11141 1.20715 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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 C C C C C C C C H H H H H H H H H H H H H H H -0.034091 -0.246983 -0.234258 -0.027324 -0.363536 -0.379270 -0.343159 -0.712890 -0.695877 0.359933 -0.672962 0.191699 0.187460 0.209817 0.252943 0.218717 0.186102 0.236690 0.237464 0.205442 0.214109 0.203428 0.218585 0.216244 0.286424 0.285292 0.00000 -5.62970896e-02 -8.29898902e-01 -2.91708030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1431 -2.1094 -0.7414 2.2405 -67.0770 -76.6206 -79.8375 0.1165 0.4259 2.6755 7.4347 -2.1089 -5.3258 0.1165 0.4259 2.6755 69.5699 -32.8665 -93.6038 12.6258 -11.0744 -26.8928 3.6900 -15.4728 -31.7367 -0.0023 -1590.4457 -980.1267 -774.9260 8.7660 -161.8760 -2.2029 -19.1397 -179.6706 -24.3842 -447.9962 -425.5423 -293.8941 -15.7475 -46.1045 -13.3598 0 -923.6744719 4.827E-9 2.104E-5 5.5275189,-1.5678971,-3.9596218,0.0866094,0.3166811,1.9891446 C01 [X(C8H15Cl1O2)] -0.0562971 -0.8298989 -0.291708 @ -0.000025139 -0.000009159 0.000022083 -0.000043572 -0.000076550 0.000058236 -0.000011092 0.000039425 0.000017395 -0.000001424 -0.000041942 -0.000022942 0.000013402 0.000032717 0.000001053 -0.000000252 -0.000010814 0.000019336 -0.000004125 -0.000016261 -0.000023902 0.000007446 0.000002563 -0.000028138 0.000014513 -0.000013014 -0.000004636 0.000073010 0.000048144 -0.000003592 -0.000002904 0.000016380 -0.000030898 -0.000003327 -0.000003688 0.000003016 -0.000004657 -0.000004901 -0.000025521 -0.000001606 0.000009334 0.000009657 0.000004993 0.000007425 0.000011426 0.000022924 0.000008016 -0.000008403 0.000002773 0.000000347 -0.000015142 0.000007335 0.000011770 0.000003551 -0.000009302 -0.000003626 -0.000007787 0.000011562 -0.000008651 -0.000003478 -0.000003094 -0.000009151 -0.000009711 -0.000009029 -0.000001919 -0.000001856 -0.000010778 -0.000006276 -0.000002713 -0.000014032 0.000000522 -0.000007241 -0.000002695 0.000013445 0.000020267 -0.000010932 0.000015863 0.000029940 163.5374 AuxInfo=1/0/N:9,8,6,5,11,7,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s2s3;s1s10;s4;s5;s5;s7;s7;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243401 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:9,8,6,5,11,7,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s2s3;s1s10;s4;s5;s5;s7;s7;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24019.inp" -scrdir="/scratch/" chk=000243401-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 000243401 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000057 0.193821 0.030995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.382209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.0774082434 148 336 148 48 48 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 0 163.5374 AuxInfo=1/0/N:9,8,6,5,11,7,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s2s3;s1s10;s4;s5;s5;s7;s7;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302081 0.000000 3.623744 2.343907 0.000000 4.806645 2.495195 3.820929 0.000000 4.352867 3.085848 3.666175 1.552712 0.000000 5.126515 3.859048 3.514879 2.616923 1.546699 0.000000 4.579294 1.500432 2.835668 1.541940 2.580881 3.178779 0.000000 4.881953 2.976366 4.887980 1.547553 2.559877 3.964331 2.547492 0.000000 5.412876 5.027451 4.334850 3.976330 2.564942 1.544520 4.617326 5.111553 0.000000 2.790735 1.385462 1.252262 3.458271 3.523919 3.899146 2.476411 4.176459 4.802876 0.000000 1.888586 2.381706 2.456640 4.614470 4.573158 5.123026 3.792941 4.961746 5.776141 1.519015 0.000000 5.898855 3.414559 4.511828 1.113062 2.170065 2.788004 2.119250 2.173407 4.206586 4.348165 5.619136 0.000000 4.944184 4.029110 4.750493 2.165141 1.109312 2.172015 3.512038 2.689408 2.751287 4.550971 5.461677 2.534409 0.000000 3.283160 2.753945 3.292224 2.186484 1.109170 2.186576 2.832922 2.839062 2.818957 2.966120 3.743276 3.089065 1.770237 0.000000 4.969005 2.124519 2.361430 2.212738 2.830234 2.845714 1.103315 3.524483 4.284878 2.524450 4.019872 2.496542 3.856666 3.160566 0.000000 5.329575 2.067701 3.647358 2.193977 3.538370 4.173017 1.103187 2.768926 5.657723 3.201777 4.381278 2.470046 4.342561 3.843201 1.810778 0.000000 6.160863 4.492698 4.284115 2.820706 2.180951 1.110054 3.479649 4.204443 2.181936 4.711538 6.042621 2.533228 2.545981 3.099343 3.080728 4.295443 0.000000 4.907851 3.457352 2.600247 2.904492 2.188442 1.106800 2.886282 4.356036 2.171469 3.240643 4.561214 3.167250 3.092509 2.528406 2.254754 3.891844 1.781635 0.000000 3.996760 2.670296 4.694526 2.193833 2.831886 4.320081 2.838703 1.104392 5.311830 3.783438 4.261793 3.098119 3.038720 2.662757 3.852791 3.159672 4.802085 4.613662 0.000000 5.597445 3.305731 5.404183 2.208730 3.531249 4.804630 2.783632 1.106403 6.073497 4.648772 5.429632 2.525494 3.717211 3.855616 3.811272 2.546508 4.906725 5.083976 1.787397 0.000000 5.494764 4.003239 5.746260 2.195639 2.794121 4.201159 3.509257 1.105038 5.158745 5.106554 5.850081 2.523340 2.460882 3.192324 4.377144 3.773752 4.337117 4.829732 1.789295 1.788305 0.000000 5.950428 5.676826 5.308570 4.264354 2.829590 2.201487 5.203706 5.192341 1.106739 5.628299 6.538756 4.402931 2.558338 3.188413 5.026747 6.193466 2.549759 3.102158 5.449854 6.189794 5.001318 0.000000 4.634689 4.884085 4.059894 4.309093 2.829015 2.195913 4.812565 5.305691 1.106165 4.456453 5.189037 4.785323 3.101476 2.630922 4.552788 5.905263 3.106695 2.531014 5.274712 6.319371 5.426897 1.787132 0.000000 6.226160 5.765917 4.708268 4.807860 3.530469 2.202663 5.281274 6.067264 1.105393 5.404794 6.430437 4.898844 3.775131 3.831331 4.746763 6.291916 2.529348 2.516305 6.322659 6.969811 6.147831 1.788347 1.785911 0.000000 2.433390 3.312261 2.625838 5.514134 5.340042 5.648243 4.614793 5.999958 6.148285 2.161046 1.096638 6.469787 6.259338 4.505984 4.630686 5.220431 6.593391 4.960027 5.334169 6.481565 6.875517 6.999165 5.477326 6.663878 0.000000 2.430015 2.532410 3.273388 4.910312 5.152671 5.884832 4.016532 4.995791 6.671980 2.181254 1.097916 5.911800 5.996364 4.381014 4.430293 4.354907 6.729302 5.367969 4.226823 5.276222 5.940964 7.375345 6.145763 7.379014 1.827409 0.000000 C8H15ClO2 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 0 163.5374 AuxInfo=1/0/N:9,8,6,5,11,7,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s2s3;s1s10;s4;s5;s5;s7;s7;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9686797 0.5881503 0.5179806 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= 5050 NPrTT= 24585 LenC2= 4772 LenP2D= 15965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.381713828100 -923.320729126033 0.060984702067 -923.503908801393 -0.183179675360 -923.105982913985 0.397925887408 -923.646769117741 -0.540786203756 -923.672419488176 -0.025650370435 -923.674407724908 -0.001988236733 -923.674485731079 -0.000078006170 -923.674494158152 -0.000008427073 -923.674461035803 0.000033122349 -923.674461087205 -0.000000051402 -923.674461084036 0.000000003169 -923.674461221267 -0.000000137231 -923.674461267882 -0.000000046616 -923.674461268082 -0.000000000199 -923.674461268107 -0.000000000025 -923.674461268101 0.000000000007 -923.674461268 17 9.200562622085e+02 -3.654918101406e+03 1.071109969686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 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= 5.93D-15 1.23D-09 XBig12= 1.12D+02 4.11D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 4.49D+01 1.18D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 1.80D-01 1.13D-01. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 4.77D-05 7.89D-04. 39 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 2.83D-09 6.07D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 9.39D-14 5.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 354 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.188 -2.818 101.363 0.609 0.852 97.193 148.668 -5.202 163.858 5.934 9.756 174.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.900S 2018-01-20T22:27:05.000+01:00 -100.70425 -18.81779 -18.77673 -10.04731 -9.97651 -9.95745 -9.91277 -9.88713 -9.88362 -9.88320 -9.87468 -9.18259 -7.00912 -6.99454 -6.99404 -1.02072 -0.94528 -0.78651 -0.74243 -0.69088 -0.66973 -0.62684 -0.60514 -0.54422 -0.52217 -0.48593 -0.46807 -0.44540 -0.43444 -0.41024 -0.40086 -0.39780 -0.38146 -0.37695 -0.35571 -0.34697 -0.34167 -0.32471 -0.32186 -0.30714 -0.29664 -0.28355 -0.27715 -0.27164 -0.27054 -0.26742 -0.25912 -0.24010 -0.09301 -0.00382 0.03762 0.08500 0.09192 0.10805 0.11375 0.11593 0.12167 0.13137 0.13742 0.14373 0.15163 0.15483 0.16055 0.16971 0.17542 0.18252 0.18928 0.19503 0.20983 0.21382 0.22008 0.23038 0.24361 0.25003 0.25295 0.26410 0.28157 0.29346 0.30302 0.30879 0.31856 0.32036 0.32579 0.34597 0.35992 0.37430 0.38030 0.40428 0.42531 0.44125 0.45783 0.47065 0.47446 0.48993 0.49462 0.52962 0.57372 0.59918 0.60776 0.63932 0.66095 0.67898 0.70249 0.74533 0.75415 0.81916 0.84581 0.84697 0.88461 0.90317 0.90514 0.96979 0.99204 1.02332 1.02862 1.04183 1.05314 1.07563 1.08881 1.09336 1.10295 1.12154 1.13442 1.14326 1.16796 1.22530 1.24179 1.25530 1.29338 1.32494 1.44708 1.64159 1.72786 5.88855 5.90052 5.90633 8.64170 22.34454 22.46646 22.55656 22.56001 22.61933 22.64211 22.66584 22.68097 41.49601 41.51399 217.51251 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 C C C C C C C C H H H H H H H H H H H H H H H -0.034132 -0.246978 -0.234242 -0.027348 -0.363549 -0.379224 -0.343408 -0.712897 -0.695821 0.359986 -0.672906 0.191760 0.187484 0.209803 0.253018 0.218755 0.186106 0.236691 0.237467 0.205452 0.214104 0.203407 0.218575 0.216225 0.286404 0.285269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.034132 -0.246978 -0.234242 0.164412 0.033738 0.043572 0.128365 -0.055874 -0.057614 0.359986 -0.101234 0.00000 1.94055409e-01 -8.39253998e-01 1.87469494e-01 1.01187533e+02 -2.81819161e+00 1.01362510e+02 6.08880461e-01 8.51553582e-01 9.71929484e+01 -14.2891 -0.0003 0.0006 0.0028 3.9621 9.3405 14.3286 37.3701 48.5750 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 12.6293 37.2328 48.4140 65.6488 92.6689 124.0500 168.4209 184.0286 221.3189 224.4364 233.2386 258.8173 331.9629 384.9639 387.6743 442.4037 528.7069 589.5941 643.4358 736.7546 746.6427 774.6541 812.4278 859.9846 892.5565 914.2727 936.6113 947.2667 963.8898 1001.8011 1046.9165 1087.7271 1104.9669 1109.0030 1146.8341 1168.3888 1221.0911 1231.0290 1249.8423 1263.1467 1271.5627 1300.0298 1324.8826 1328.1870 1358.0425 1360.6329 1387.0740 1388.8697 1429.7326 1463.1386 1470.0180 1474.8730 1475.4936 1478.7268 1484.0653 1489.1676 1634.9844 2949.4623 2964.0806 2971.9612 2972.8511 2979.2237 3013.0718 3030.9134 3037.6425 3070.2613 3071.5889 3073.9014 3086.1201 3086.6312 3101.4697 3182.5336 5.0527 4.2799 4.5111 4.2720 2.0611 2.5571 2.5959 4.5621 1.1571 1.5543 1.9401 4.8908 2.3849 2.9987 2.6537 2.3307 4.4958 3.3611 6.3080 6.8619 1.1529 3.4878 2.4662 1.3332 1.9133 2.1608 2.0618 1.9358 1.8412 1.4646 2.4227 2.3177 1.3754 1.5269 2.1097 2.1423 1.4605 1.9507 1.1759 1.2369 1.2561 1.1465 1.5243 1.4803 1.3318 1.4685 1.2167 1.2179 1.1060 1.0834 1.0683 1.0478 1.0526 1.0490 1.0644 1.0816 9.3813 1.0811 1.0606 1.0595 1.0388 1.0367 1.0960 1.0580 1.1010 1.1006 1.0992 1.0995 1.0566 1.0995 1.1086 1.1122 0.0005 0.0035 0.0062 0.0108 0.0104 0.0232 0.0434 0.0910 0.0334 0.0461 0.0622 0.1930 0.1548 0.2618 0.2350 0.2688 0.7404 0.6884 1.5387 2.1945 0.3787 1.2332 0.9591 0.5809 0.8981 1.0642 1.0657 1.0234 1.0079 0.8660 1.5645 1.6156 0.9894 1.1065 1.6348 1.7231 1.2831 1.7417 1.0822 1.1628 1.1966 1.1416 1.5764 1.5385 1.4472 1.6018 1.3792 1.3842 1.3320 1.3665 1.3602 1.3429 1.3502 1.3515 1.3812 1.4133 14.7754 5.5413 5.4900 5.5138 5.4094 5.4212 5.8626 5.7263 5.9854 6.1125 6.1099 6.1209 5.9290 6.1717 6.2827 6.6373 0.7369 1.0722 1.5462 0.6224 0.6671 1.0415 0.3599 1.8972 0.8074 2.0330 4.0656 6.2491 4.3211 4.2929 1.4514 1.2963 12.5138 13.7575 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