Gaussian 09 GINC-KIMIK2072 CBGUSER 000096344 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,6,7,11,5,9,4,8,10,1,3,2/E:(2,3)/CRV:8.3,9.3,10.1,11.1/rA:28O1OO1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17037.inp" -scrdir="/scratch/" chk=000096344.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000096344 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 12 8 10 11 10 5 6 7 13 8 14 15 16 17 18 19 20 21 9 10 22 23 12 24 25 26 27 28 1.2297 1.3671 1.4312 1.2229 1.536 1.5308 1.5299 1.0972 1.524 1.0963 1.0968 1.0941 1.0955 1.0955 1.0953 1.0953 1.0951 1.5181 1.5089 1.0953 1.0956 1.5138 1.0957 1.0958 1.0936 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 8 8 8 10 10 22 2 2 3 2 2 2 12 12 24 11 11 11 26 26 27 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 9 9 10 22 23 22 23 23 3 9 9 12 24 25 24 25 25 26 27 28 27 28 28 115.5301 111.3725 110.0294 109.1509 109.7193 108.1625 108.3334 113.8654 110.5733 109.2819 107.0889 108.3608 107.447 111.6201 110.6249 111.2365 107.3079 107.9981 107.8809 111.3738 110.7997 110.7379 108.0173 108.048 107.7257 122.0471 122.4147 115.4611 116.4791 107.4031 107.3216 107.9827 107.5818 109.9988 125.6776 108.7223 125.5884 109.0109 109.4594 109.4601 109.7466 109.7412 109.4082 110.9568 110.609 110.6052 108.8386 108.8464 106.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 10 10 10 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 14 14 15 15 1 1 1 5 5 5 8 8 22 22 23 23 2 2 2 24 24 24 25 25 25 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 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 9 12 24 25 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 9 1 9 1 9 10 22 23 10 22 23 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 -0.0098 178.8009 -179.9987 -59.9501 59.9588 60.6237 -178.7607 -60.6881 -177.4844 -56.8688 61.2038 -58.7331 61.8825 179.9551 -62.3433 178.2435 58.3607 175.5853 56.172 -63.7108 57.5998 -61.8135 178.3037 -61.4374 178.2996 58.8227 61.4316 -58.8313 -178.3083 179.3109 59.0479 -60.429 34.5125 -148.6088 -88.0364 88.8423 156.3354 -26.786 -4.5421 116.6286 -125.1298 178.5919 -60.2373 58.0042 -178.1996 0.6125 60.9371 -120.2508 -57.7507 121.0614 -179.999 -59.1053 59.1001 60.1298 -178.9765 -60.7711 -60.1302 60.7635 178.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4911 LenP2D= 16349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.81D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00135 0.00213 0.00327 0.00370 0.00420 0.00520 0.00589 0.02149 0.03184 0.03613 0.03916 0.04137 0.04590 0.04761 0.04946 0.05107 0.05346 0.05468 0.05489 0.05542 0.05564 0.05594 0.05690 0.05828 0.06890 0.09751 0.10140 0.10822 0.13413 0.13602 0.13920 0.15901 0.15979 0.16000 0.16007 0.16012 0.16018 0.16036 0.16064 0.16302 0.16910 0.17145 0.19426 0.21001 0.22481 0.23743 0.24757 0.25239 0.25985 0.27798 0.29266 0.29659 0.29838 0.30131 0.31089 0.31777 0.33145 0.33731 0.34024 0.34033 0.34150 0.34160 0.34191 0.34200 0.34203 0.34228 0.34235 0.34248 0.34325 0.34366 0.34478 0.35020 0.35856 0.39090 0.46007 0.91131 0.93177 RFO step: Lambda=-1.84757661D-08. 1 2 3 0.00197939 0.00000165 0.00000000 0.00000073 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.37552 2.62645 2.83626 2.37126 2.92034 2.92471 2.92275 2.09444 2.87729 2.10072 2.10109 2.08519 2.08950 2.09405 2.09293 2.08940 2.09042 2.92841 2.88367 2.09072 2.07835 2.88050 2.08772 2.08796 2.08862 2.08490 2.08467 2.02603 1.94516 1.92242 1.87820 1.93769 1.88110 1.89721 2.01460 1.94516 1.92585 1.85431 1.88762 1.82522 1.93930 1.93303 1.93202 1.88288 1.89595 1.87873 1.93712 1.93414 1.94610 1.87791 1.88202 1.88395 2.16355 2.08947 2.02997 1.94806 1.90274 1.90774 1.87456 1.91274 1.91770 2.15486 1.93078 2.19753 1.86145 1.88469 1.88809 1.96758 1.96943 1.88924 1.91442 1.93762 1.93631 1.89097 1.89091 1.89238 -0.00450 3.13097 3.12499 -1.03914 1.00186 1.24492 -2.92111 -0.90131 -2.87951 -0.76235 1.25745 -0.81396 1.30319 -2.96019 -1.02621 -3.11866 1.08205 3.10690 1.01445 -1.06803 1.03092 -1.06152 3.13918 -1.07092 3.12677 1.02771 1.09217 -0.99332 -3.09238 -3.12475 1.07294 -1.02612 0.01961 3.14026 -2.14589 0.97476 2.18597 -0.97656 1.82581 -2.38945 -0.29298 -1.29578 0.77214 2.86861 -2.16792 0.96737 2.03060 -1.11731 -0.05202 3.08326 3.13529 -1.05860 1.04691 1.06979 -3.12410 -1.01859 -1.07718 1.01212 3.11762 0.00003 0.00005 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00018 -0.00021 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00010 0.00002 -0.00002 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00007 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00014 -0.00011 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00004 0.00003 -0.00005 -0.00001 0.00006 0.00002 0.00011 0.00008 -0.00011 0.00000 -0.00007 0.00002 0.00000 -0.00008 0.00001 0.00001 0.00004 -0.00003 -0.00015 0.00044 0.00037 0.00039 0.00027 0.00047 0.00048 0.00029 0.00049 0.00050 0.00031 0.00051 0.00052 0.00027 0.00025 0.00026 0.00021 0.00018 0.00020 0.00023 0.00021 0.00022 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 -0.00110 -0.00108 -0.00124 -0.00123 -0.00128 -0.00126 -0.00009 -0.00013 -0.00012 -0.00010 -0.00015 -0.00013 0.00122 0.00110 0.00129 0.00117 0.00123 0.00111 -0.00001 0.00001 0.00001 -0.00009 -0.00006 -0.00007 0.00009 0.00012 0.00012 -0.00001 -0.00001 0.00005 0.00004 0.00010 0.00001 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00009 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 -0.00007 0.00010 -0.00004 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00008 -0.00002 0.00009 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00008 0.00001 -0.00041 -0.00039 -0.00041 0.00012 0.00023 0.00027 0.00011 0.00022 0.00025 0.00016 0.00027 0.00030 -0.00025 -0.00027 -0.00025 -0.00024 -0.00026 -0.00024 -0.00029 -0.00030 -0.00029 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00015 -0.00008 -0.00021 -0.00014 -0.00031 -0.00024 0.00021 0.00027 0.00015 0.00014 0.00020 0.00008 0.00076 0.00069 0.00081 0.00073 0.00078 0.00071 -0.00006 -0.00008 -0.00007 -0.00001 -0.00004 -0.00002 -0.00006 -0.00008 -0.00007 0.00002 0.00017 -0.00016 0.00001 0.00011 0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00020 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00007 -0.00003 0.00000 -0.00003 0.00004 -0.00008 0.00005 -0.00012 0.00024 -0.00015 0.00007 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00012 -0.00001 0.00010 0.00010 -0.00002 -0.00006 0.00001 0.00004 0.00002 0.00005 0.00008 -0.00007 0.00000 -0.00006 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00004 0.00006 -0.00014 0.00003 -0.00002 -0.00002 0.00039 0.00070 0.00074 0.00040 0.00071 0.00076 0.00047 0.00078 0.00082 0.00002 -0.00002 0.00001 -0.00004 -0.00007 -0.00004 -0.00006 -0.00009 -0.00006 -0.00008 -0.00002 -0.00002 -0.00009 -0.00003 -0.00003 -0.00011 -0.00005 -0.00005 -0.00125 -0.00116 -0.00145 -0.00137 -0.00158 -0.00150 0.00012 0.00014 0.00003 0.00004 0.00006 -0.00005 0.00199 0.00179 0.00210 0.00190 0.00201 0.00182 -0.00007 -0.00007 -0.00005 -0.00010 -0.00010 -0.00008 0.00004 0.00004 0.00006 2.37554 2.62661 2.83610 2.37126 2.92045 2.92472 2.92272 2.09444 2.87728 2.10068 2.10111 2.08518 2.08949 2.09405 2.09292 2.08940 2.09040 2.92844 2.88347 2.09073 2.07833 2.88053 2.08774 2.08796 2.08862 2.08488 2.08466 2.02605 1.94512 1.92249 1.87817 1.93768 1.88107 1.89724 2.01452 1.94521 1.92572 1.85456 1.88748 1.82529 1.93929 1.93302 1.93200 1.88292 1.89597 1.87872 1.93712 1.93410 1.94614 1.87788 1.88205 1.88395 2.16356 2.08948 2.02996 1.94802 1.90262 1.90773 1.87466 1.91284 1.91768 2.15480 1.93079 2.19758 1.86147 1.88474 1.88817 1.96752 1.96943 1.88917 1.91443 1.93761 1.93625 1.89097 1.89092 1.89243 -0.00444 3.13083 3.12501 -1.03916 1.00184 1.24531 -2.92041 -0.90057 -2.87910 -0.76164 1.25821 -0.81349 1.30398 -2.95937 -1.02619 -3.11867 1.08206 3.10686 1.01438 -1.06807 1.03087 -1.06161 3.13912 -1.07100 3.12675 1.02769 1.09208 -0.99335 -3.09241 -3.12486 1.07289 -1.02617 0.01837 3.13910 -2.14734 0.97339 2.18439 -0.97806 1.82594 -2.38931 -0.29295 -1.29574 0.77220 2.86856 -2.16593 0.96916 2.03269 -1.11541 -0.05001 3.08508 3.13522 -1.05867 1.04685 1.06969 -3.12420 -1.01868 -1.07714 1.01215 3.11767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.006241 0.001980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.855923e-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 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 12 8 10 11 10 5 6 7 13 8 14 15 16 17 18 19 20 21 9 10 22 23 12 24 25 26 27 28 1.2571 1.3899 1.5009 1.2548 1.5454 1.5477 1.5467 1.1083 1.5226 1.1117 1.1119 1.1034 1.1057 1.1081 1.1075 1.1057 1.1062 1.5496 1.526 1.1064 1.0998 1.5243 1.1048 1.1049 1.1052 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 8 8 8 10 10 22 2 2 3 2 2 2 12 12 24 11 11 11 26 26 27 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 9 9 10 22 23 22 23 23 3 9 9 12 24 25 24 25 25 26 27 28 27 28 28 116.0831 111.4497 110.1465 107.613 111.0212 107.779 108.7019 115.4282 111.4492 110.343 106.2444 108.1529 104.5771 111.1138 110.7544 110.6967 107.881 108.6301 107.643 110.9886 110.8181 111.5032 107.5961 107.8318 107.9424 123.9625 119.7178 116.3089 111.6154 109.019 109.3055 107.4044 109.5922 109.8761 123.4643 110.6254 125.9093 106.6532 107.9851 108.1797 112.7343 112.8402 108.2452 109.6879 111.0175 110.9422 108.3447 108.3411 108.4255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 10 10 10 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 14 14 15 15 1 1 1 5 5 5 8 8 22 22 23 23 2 2 2 24 24 24 25 25 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 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 9 12 24 25 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 9 1 9 1 9 10 22 23 10 22 23 2 3 2 3 2 3 26 27 28 26 27 28 26 27 -0.2577 179.3914 179.0485 -59.5384 57.4023 71.3287 -167.3671 -51.6411 -164.9837 -43.6794 72.0465 -46.6367 74.6676 -169.6065 -58.7977 -178.6858 61.9967 178.0121 58.124 -61.1936 59.0676 -60.8205 179.862 -61.3594 179.1506 58.8833 62.5769 -56.9131 -177.1804 -179.035 61.4749 -58.7923 1.1238 179.9238 -122.9503 55.8497 125.247 -55.953 104.6114 -136.9054 -16.7866 -74.2425 44.2406 164.3594 -124.2124 55.4261 116.3446 -64.0169 -2.9807 176.6578 179.6392 -60.6531 59.9834 61.2947 -178.9976 -58.3611 -61.7178 57.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,6,7,11,5,9,4,8,10,1,3,2/E:(2,3)/CRV:8.3,9.3,10.1,11.1/rA:28O1OO1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207849 0.000000 2.672076 2.305284 0.000000 2.911197 6.158680 5.332018 0.000000 2.413164 4.909319 4.433843 1.536014 0.000000 3.291775 6.208944 5.358616 1.530759 2.533042 0.000000 4.377789 7.355880 6.768389 1.529922 2.511921 2.502855 0.000000 1.229657 3.732017 2.920219 2.564388 1.523995 3.061350 3.895558 0.000000 2.412036 2.338757 2.433012 3.868851 2.572220 4.160028 5.040831 1.518082 0.000000 2.868601 1.367094 1.222854 5.076917 3.941147 5.173835 6.389214 2.573672 1.508850 0.000000 5.164727 1.431243 2.713566 7.401971 6.230920 7.353109 8.676538 4.932856 3.673229 2.367271 0.000000 6.528442 2.398263 4.203064 8.531771 7.276731 8.474511 9.696614 6.129186 4.719519 3.663262 1.513819 0.000000 2.700276 6.517401 5.338660 1.097185 2.160763 2.143385 2.144871 2.798220 4.279542 5.306434 7.666452 8.908533 0.000000 2.890099 5.289206 4.877505 2.178228 1.096293 3.486682 2.736083 2.122812 3.026967 4.372530 6.613056 7.619414 2.515723 0.000000 3.243074 4.801527 4.805461 2.162138 1.096768 2.773257 2.751587 2.139739 2.603050 4.080816 6.191687 7.062194 3.064491 1.767982 0.000000 2.725238 5.641580 4.558622 2.185083 2.819274 1.094143 3.468864 2.757876 3.801113 4.543803 6.656627 7.859143 2.482904 3.824520 3.175301 0.000000 4.117474 7.256507 6.268749 2.173649 3.487345 1.095501 2.720320 4.069774 5.236646 6.190902 8.353541 9.501164 2.495962 4.326142 3.766553 1.763654 0.000000 3.927681 6.104284 5.642602 2.181290 2.782632 1.095452 2.790364 3.406054 4.171006 5.260179 7.293611 8.267400 3.067301 3.785647 2.572802 1.771398 1.771178 0.000000 4.927741 7.340206 7.070144 2.182188 2.782712 2.773476 1.095349 4.222778 5.109619 6.530732 8.705085 9.593500 3.069498 3.099037 2.570205 3.799421 3.080051 2.612968 0.000000 5.015266 8.258525 7.500377 2.174942 3.473123 2.743815 1.095278 4.723976 5.959785 7.233159 9.536390 10.606141 2.482280 3.743468 3.762623 3.737505 2.503242 3.141626 1.772448 0.000000 4.654788 7.625704 7.069096 2.174034 2.751957 3.464232 1.095103 4.171496 5.298172 6.671229 8.963930 9.968657 2.490201 2.519814 3.100896 4.322867 3.729287 3.798547 1.772651 1.768969 0.000000 3.068654 2.583831 3.108824 4.281178 2.795011 4.862327 5.246058 2.121055 1.095294 2.120549 3.941746 4.799061 4.691439 2.867781 2.762662 4.671141 5.937941 4.849432 5.278879 6.254887 5.299121 0.000000 3.112616 2.552683 3.108305 3.948819 2.776593 3.955609 5.006853 2.120243 1.095639 2.115605 3.904173 4.753178 4.584164 3.443803 2.407857 3.673397 5.039942 3.692111 4.866474 5.907573 5.419480 1.794694 0.000000 5.206400 2.072166 2.687773 7.473480 6.470115 7.218788 8.820138 5.115471 4.014570 2.646347 1.095697 2.147792 7.715855 6.995749 6.456261 6.417486 8.152473 7.170734 8.866921 9.596876 9.219716 4.533804 4.129542 0.000000 5.209308 2.072232 2.687798 7.689285 6.508838 7.783895 8.994946 5.142375 4.027951 2.646454 1.095773 2.147781 7.817840 6.763557 6.623094 7.064687 8.769430 7.856904 9.133572 9.853217 9.187897 4.176393 4.511842 1.788631 0.000000 7.325935 3.355642 4.831782 9.478865 8.264097 9.373117 10.693768 7.044827 5.694129 4.506406 2.161428 1.093577 9.801160 8.613087 8.097782 8.689463 10.372774 9.199753 10.623156 11.579177 10.976749 5.812014 5.765051 2.496736 2.496696 0.000000 6.769679 2.655717 4.630021 8.677196 7.312438 8.792460 9.749293 6.270690 4.817190 3.950238 2.158169 1.095025 9.067580 7.511975 7.073516 8.273325 9.855353 8.579472 9.626812 10.718027 9.913850 4.644417 4.928115 3.062365 2.496340 1.779984 0.000000 6.767415 2.655572 4.629940 8.489689 7.278501 8.304759 9.590884 6.248946 4.806118 3.950090 2.158040 1.094917 8.981204 7.718197 6.920108 7.737325 9.319880 7.966560 9.378394 10.486745 9.942799 4.962997 4.586598 2.496319 3.062253 1.779982 1.758928 0.000000 2.6444101 0.3135465 0.3015843 -9.95203 -9.92061 -9.90203 -9.90148 -9.89223 -9.87909 -9.87440 -1.03103 -0.96883 -0.94770 -0.74556 -0.73173 -0.69817 -0.64781 -0.61548 -0.59161 -0.52952 -0.51002 -0.47604 -0.46041 -0.44476 -0.43708 -0.42578 -0.40912 -0.39834 -0.38836 -0.37812 -0.35922 -0.35597 -0.35442 -0.34335 -0.33997 -0.32847 -0.31891 -0.31418 -0.30183 -0.29299 -0.28769 -0.28283 -0.25940 -0.22918 -0.19025 -0.05926 -0.03763 0.06669 0.07902 0.08571 0.09290 0.11104 0.11513 0.12218 0.12506 0.14419 0.15100 0.15421 0.16109 0.16477 0.16713 0.17833 0.17951 0.18178 0.18800 0.19120 0.19795 0.20270 0.21031 0.22073 0.22834 0.24347 0.24643 0.25762 0.27103 0.27561 0.27725 0.28101 0.29001 0.29823 0.31038 0.31749 0.33097 0.34062 0.35399 0.36843 0.37720 0.39782 0.40842 0.42473 0.44974 0.45295 0.46694 0.47971 0.48921 0.50391 0.51261 0.53508 0.54884 0.58780 0.60791 0.68553 0.69759 0.73102 0.74188 0.77446 0.78443 0.81311 0.83490 0.84847 0.86140 0.86597 0.90215 0.93128 0.96909 0.97073 0.99651 1.02157 1.05063 1.06363 1.07049 1.07812 1.08342 1.09424 1.10686 1.13031 1.14169 1.14676 1.16754 1.18025 1.26019 1.27507 1.29378 1.39898 1.41012 1.64922 1.67791 1.75827 22.39767 22.47115 22.49805 22.54145 22.62355 22.64339 22.64891 22.65616 22.68369 41.51344 41.54079 41.55852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80740 -18.75699 -18.75281 -10.02772 -9.98952 -9.95203 -9.92061 -9.90203 -9.90148 -9.89223 -9.87909 -9.87440 -1.03103 -0.96883 -0.94770 -0.74556 -0.73173 -0.69817 -0.64781 -0.61548 -0.59161 -0.52952 -0.51002 -0.47604 -0.46041 -0.44476 -0.43708 -0.42578 -0.40912 -0.39834 -0.38836 -0.37812 -0.35922 -0.35597 -0.35442 -0.34335 -0.33997 -0.32847 -0.31891 -0.31418 -0.30183 -0.29299 -0.28769 -0.28283 -0.25940 -0.22918 -0.19025 -0.05926 -0.03763 0.06669 0.07902 0.08571 0.09290 0.11104 0.11513 0.12218 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13251 0.85913 0.97908 0.85514 1.36034 1.08450 0.93670 0.42548 0.18475 0.33360 1.13232 0.85932 0.94837 0.87601 1.00148 1.19814 1.25689 0.12587 0.37877 0.45575 1.13252 0.85914 0.98020 0.84155 1.31804 1.06832 1.00237 0.42163 0.19280 0.35906 1.17430 0.81421 0.72648 0.52616 0.84652 0.91142 0.86839 0.02492 0.11584 0.03143 1.17425 0.81409 0.72785 0.64392 0.87718 0.90159 0.91749 0.06759 0.16373 0.22023 1.17422 0.81431 0.72573 0.68664 0.93057 0.92437 0.86928 0.24091 0.22400 0.13141 1.17423 0.81428 0.72645 0.68516 0.89414 0.90454 0.92138 0.17440 0.19233 0.22501 1.17462 0.81384 0.79017 0.35236 0.93082 0.87252 0.65860 0.03423 0.00671 0.16127 1.17414 0.81406 0.72689 0.66714 0.87762 0.92078 0.93844 0.11089 0.18889 0.21394 1.17454 0.81397 0.80236 0.20935 0.86669 0.86770 0.74283 0.05717 0.06804 0.16980 1.17432 0.81426 0.74895 0.57253 0.73593 0.90875 0.97834 0.01499 0.09173 0.19263 1.17418 0.81434 0.72677 0.67194 0.90012 0.89971 0.93778 0.16469 0.16601 0.22771 0.51812 0.24094 0.51180 0.24769 0.51615 0.27243 0.51539 0.23315 0.51501 0.26742 0.51514 0.28758 0.51507 0.27926 0.51502 0.26235 0.51616 0.26997 0.50605 0.22652 0.50675 0.22988 0.51776 0.25616 0.51773 0.25599 0.51179 0.27151 0.51275 0.25936 0.51283 0.25950 -0.6770 4.0728 0.0906 4.1297 -59.6772 -82.4817 -70.3261 0.4922 1.1097 1.0332 11.1511 -11.6534 0.5023 0.4922 1.1097 1.0332 -69.2847 -2.3489 12.2601 -0.1896 -10.2998 -2.3491 -7.3661 -4.5904 -0.5765 1.7782 -3975.0892 -418.5998 -267.1476 -26.8587 16.9387 -8.9572 -7.5299 17.8599 -2.3658 -815.7557 -752.2384 -106.7751 1.0297 -3.0957 -1.9196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,6,7,11,5,9,4,8,10,1,3,2/E:(2,3)/CRV:8.3,9.3,10.1,11.1/rA:28O1OO1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057065 0.000000 4.049271 2.330153 0.000000 2.910006 5.838585 4.532522 0.000000 2.457042 4.531078 3.219806 1.545380 0.000000 3.227723 6.743937 5.747842 1.547689 2.555934 0.000000 4.404255 6.801736 5.067224 1.546653 2.535109 2.550451 0.000000 1.257070 3.544631 3.077552 2.593675 1.522597 3.216132 3.913979 0.000000 2.431670 2.398851 2.479767 4.001136 2.609831 4.621948 5.130048 1.549649 0.000000 3.386123 1.389856 1.254814 4.640834 3.254080 5.622037 5.510624 2.544055 1.525973 0.000000 5.315938 1.500883 2.758185 6.833149 5.588313 7.917022 7.605215 4.807695 3.794878 2.453300 0.000000 6.191433 2.426393 4.245556 8.090901 6.873230 9.063524 8.983882 5.886966 4.808247 3.719241 1.524295 0.000000 2.673353 5.746347 4.632836 1.108330 2.157111 2.161317 2.172517 2.726865 4.209467 4.698333 6.656798 7.841758 0.000000 3.141184 4.212984 2.445253 2.209159 1.111654 3.520484 2.679367 2.121565 2.785061 2.873024 5.030660 6.431971 2.615331 0.000000 3.175856 4.948141 3.623214 2.195236 1.111851 2.745412 2.887255 2.146947 2.816869 3.638439 6.065708 7.347565 3.083772 1.759019 0.000000 2.606623 6.413712 5.805776 2.200742 2.809968 1.103436 3.516276 2.907972 4.282535 5.444501 7.685651 8.696020 2.504275 3.874381 3.055741 0.000000 4.026229 7.692497 6.661874 2.197906 3.519192 1.105715 2.792567 4.194126 5.659871 6.594661 8.814158 9.953661 2.511550 4.373586 3.781496 1.785891 0.000000 3.915686 7.106055 6.012721 2.198986 2.831169 1.108125 2.817323 3.650774 4.839737 5.916154 8.316049 9.497743 3.092675 3.782311 2.565582 1.796314 1.786973 0.000000 4.958773 7.148703 5.325675 2.201331 2.804397 2.832485 1.107528 4.291469 5.332470 5.792421 7.993440 9.403843 3.102629 2.972168 2.714940 3.849805 3.178147 2.647778 0.000000 5.032334 7.750926 6.085197 2.197761 3.504507 2.783703 1.105662 4.758477 6.088301 6.504849 8.541761 9.890197 2.530005 3.727092 3.881707 3.796188 2.568707 3.143858 1.785913 0.000000 4.718824 6.529977 4.605986 2.206829 2.791606 3.521810 1.106200 4.133418 5.194236 5.259267 7.136847 8.564017 2.523157 2.479876 3.287822 4.376920 3.803044 3.844918 1.789032 1.788781 0.000000 3.220491 3.087284 2.816064 4.236055 2.755678 4.734611 5.206820 2.177816 1.106361 2.136025 4.396320 5.439826 4.701470 2.953736 2.511918 4.502635 5.828311 4.694451 5.174979 6.220864 5.337434 0.000000 2.555953 2.399753 3.336128 4.758371 3.516673 5.167100 6.029169 2.176678 1.099816 2.159567 3.900048 4.588687 4.853737 3.821573 3.724442 4.609803 6.173810 5.430035 6.273306 6.920904 6.160919 1.805829 0.000000 5.232757 2.120645 2.713150 6.537856 5.459775 7.740267 7.221715 4.803251 4.110468 2.711107 1.104773 2.201270 6.233038 4.809808 6.096075 7.581234 8.549144 8.241692 7.723787 8.089399 6.655986 4.830740 4.348727 0.000000 5.935623 2.123263 2.683706 7.122988 5.791498 8.253763 7.735916 5.225809 4.111484 2.698826 1.104901 2.202672 7.083555 5.119913 6.125421 8.125961 9.187518 8.536365 8.001634 8.728774 7.212223 4.465135 4.383094 1.790439 0.000000 7.151356 3.399574 4.890069 8.899441 7.713988 9.961821 9.688628 6.828754 5.798271 4.582326 2.163379 1.105249 8.614307 7.167034 8.214377 9.650128 10.825149 10.413022 10.126707 10.582583 9.171049 6.403035 5.658900 2.549841 2.554160 0.000000 6.521306 2.683234 4.660242 8.518981 7.203759 9.380757 9.460756 6.165024 4.899455 3.995360 2.178763 1.103279 8.376412 6.842583 7.536945 8.963023 10.330126 9.719721 9.784341 10.411481 9.118109 5.377701 4.557492 3.115358 2.550089 1.790634 0.000000 5.882765 2.676445 4.673900 8.031022 6.934625 8.926512 9.040625 5.805333 4.892660 3.999003 2.177724 1.103159 7.665793 6.609266 7.507644 8.466178 9.761109 9.456045 9.553755 9.877117 8.680956 5.679121 4.517936 2.549492 3.115541 1.790496 1.789849 0.000000 2.1719301 0.3447934 0.3179076 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4957 LenP2D= 16483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.093120112391 -577.209467077172 -0.116346964781 -577.291639447585 -0.082172370413 -576.742489601447 0.549149846138 -577.439793160079 -0.697303558632 -577.475640692088 -0.035847532009 -577.478332104858 -0.002691412771 -577.478433725127 -0.000101620268 -577.478443247462 -0.000009522335 -577.478445312628 -0.000002065166 -577.478352552594 0.000092760034 -577.478352637601 -0.000000085007 -577.478352623449 0.000000014152 -577.478352647377 -0.000000023928 -577.478352649959 -0.000000002582 -577.478352649990 -0.000000000032 -577.478352650014 -0.000000000023 -577.478352650 17 5.754334146856e+02 -2.767727369068e+03 9.055621512886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66357676e-01 1.60237386e+00 3.56276583e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009747741 -0.036345872 -0.000957023 0.003687360 0.023945920 0.002843558 -0.015587016 -0.034575756 -0.004404638 0.003004847 0.001415809 -0.001159995 -0.003669597 -0.000698124 -0.008432879 -0.002278845 -0.003834490 -0.002101140 0.001572406 -0.001048310 0.004092515 -0.000231364 0.017517965 0.006121380 0.001778364 -0.000514147 -0.002124952 0.028094750 0.012924058 0.003847693 -0.029801212 -0.008897696 -0.004668116 0.003377455 0.008529708 0.001170955 -0.001520963 -0.005920126 0.003103703 0.001999919 0.001694542 0.008587002 0.000263494 0.008720541 -0.000494548 -0.004934070 -0.004528875 -0.001512207 0.005341490 -0.001859574 -0.002852998 -0.000790733 0.007521699 -0.003210367 -0.000730183 0.006780847 -0.003005217 0.005532463 -0.002001738 -0.002713388 0.002247855 0.001918990 0.007396489 -0.000719729 0.010803731 0.002632365 -0.001142421 0.010728632 -0.000264797 0.001577976 -0.007171541 -0.003577506 0.000550108 -0.007607054 0.002634412 -0.005402291 -0.003373899 -0.001072686 -0.001860991 0.002469027 0.005872760 -0.000106811 0.003405732 -0.005750377 0.036345872 0.009150004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.498137631597 -577.498220668490 -0.000083036893 -577.498349769655 -0.000129101165 -577.498348964704 0.000000804951 -577.498350095627 -0.000001130923 -577.498350105188 -0.000000009561 -577.498350124965 -0.000000019777 -577.498350126687 -0.000000001722 -577.498350126825 -0.000000000139 -577.498350126868 -0.000000000043 -577.498350126877 -0.000000000009 -577.498350127 11 5.746785650275e+02 -2.760295601621e+03 9.022784583544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815500 -18.770356 -18.765203 -10.041919 -10.000643 -9.963609 -9.926300 -9.902835 -9.901049 -9.901025 -9.879133 -9.873330 -1.017090 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1.029026 1.045039 1.057550 1.062676 1.072062 1.079742 1.090881 1.113897 1.128240 1.145034 1.166770 1.211974 1.251641 1.254795 1.309065 1.344477 1.395164 1.617768 1.693701 1.711089 22.354359 22.481255 22.483325 22.532898 22.606789 22.624522 22.644254 22.648007 22.680857 41.487386 41.520065 41.541638 29.115691 29.117141 29.116871 15.957538 15.956998 15.959784 15.953632 15.955211 15.956539 15.959995 15.957113 15.957116 2.486675 2.646307 2.816083 1.496609 1.459003 1.507757 1.474216 1.342913 1.593043 1.612302 1.542465 1.551110 1.377707 1.200596 1.112225 1.809504 1.335648 1.417156 1.490147 1.391140 1.196548 1.344735 1.310017 1.650471 1.094978 1.426419 1.386324 1.442484 2.074364 1.351222 1.317559 1.130286 2.242517 2.426571 2.318551 2.114467 2.290155 2.126366 1.381709 1.068630 1.169670 1.126254 1.130682 1.159552 1.422425 1.188065 1.276018 1.211426 1.206713 1.160751 1.091631 1.101202 1.243089 1.026212 1.432228 1.175083 1.317743 1.558423 1.107377 1.263720 1.514823 1.267948 1.490613 1.723117 1.386794 1.419939 1.408811 1.354260 1.516017 1.496569 1.857159 1.465499 2.156456 1.545989 1.480642 1.680696 1.777425 1.819635 2.200615 1.851581 2.581327 2.373201 2.550804 2.521842 1.968708 2.611765 1.903336 2.319938 2.614502 1.979407 2.202399 2.403543 2.437071 2.456196 2.494791 2.496009 2.649249 2.756450 2.637796 2.920387 2.843709 2.864278 2.880665 2.980069 2.921609 2.944556 2.950059 3.017090 2.751920 2.915048 2.484893 2.577143 2.601510 2.619017 2.706514 2.720067 2.664779 2.632107 2.702081 2.720824 2.678293 2.580789 2.770259 2.831577 2.860526 5.031140 5.241788 5.233827 57.409275 57.404490 57.408548 57.407182 57.383059 57.383844 57.397761 57.396755 57.375113 105.851086 105.843413 105.842604 5.746785650275D+02 PT3248.100S 2017-06-29T11:00:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.151238 -0.232916 -0.175630 -0.039664 -0.507926 -0.721437 -0.711930 0.204863 -0.632787 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0.61115 0.64989 0.69421 0.70137 0.72076 0.76792 0.79336 0.82101 0.83585 0.85094 0.86544 0.88459 0.90264 0.92923 0.94162 0.95547 0.98059 1.00186 1.02903 1.04504 1.05755 1.06268 1.07206 1.07974 1.09088 1.11390 1.12824 1.14503 1.16677 1.21197 1.25164 1.25479 1.30907 1.34448 1.39516 1.61777 1.69370 1.71109 22.35436 22.48126 22.48333 22.53290 22.60679 22.62452 22.64425 22.64801 22.68086 41.48739 41.52007 41.54164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81550 -18.77036 -18.76520 -10.04192 -10.00064 -9.96361 -9.92630 -9.90284 -9.90105 -9.90102 -9.87913 -9.87333 -1.01709 -0.96136 -0.93920 -0.73779 -0.72427 -0.69667 -0.64172 -0.60726 -0.58655 -0.52832 -0.50736 -0.47791 -0.46010 -0.44754 -0.42769 -0.41931 -0.40702 -0.39150 -0.37965 -0.36986 -0.36761 -0.35747 -0.35192 -0.34990 -0.33254 -0.32545 -0.32221 -0.31466 -0.30752 -0.28838 -0.28384 -0.27757 -0.26604 -0.23704 -0.20812 -0.07676 -0.05101 0.04432 0.07798 0.08356 0.09517 0.10386 0.11720 0.12248 0.12719 0.13534 0.14610 0.15143 0.15344 0.15623 0.15928 0.16561 0.17259 0.17540 0.18221 0.18403 0.19407 0.19706 0.20097 0.20662 0.22983 0.23934 0.24993 0.25969 0.26466 0.27107 0.27756 0.27930 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.71728 0.89074 0.89671 0.92084 0.12999 0.16194 0.17583 1.17466 0.81399 0.80733 0.24104 0.81071 0.76244 0.85699 0.04926 0.14247 0.06632 1.17445 0.81423 0.75147 0.60377 0.80473 0.91371 0.85403 0.04354 0.16571 0.10515 1.17421 0.81437 0.72615 0.68320 0.87180 0.93524 0.91522 0.13298 0.22523 0.19222 0.51406 0.26377 0.50052 0.21291 0.50573 0.27182 0.51018 0.23883 0.51141 0.27657 0.51037 0.29691 0.51037 0.28715 0.51106 0.27146 0.51123 0.27187 0.50296 0.25615 0.50408 0.22074 0.51279 0.25429 0.51259 0.25721 0.50685 0.27999 0.50862 0.26077 0.50825 0.25672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.195578 -0.253508 -0.249071 -0.025873 -0.510302 -0.710812 -0.709442 0.207047 -0.607648 0.274821 -0.230789 -0.670611 0.222166 0.286570 0.222452 0.250993 0.212024 0.192725 0.202486 0.217477 0.216893 0.240890 0.275171 0.232924 0.230203 0.213157 0.230605 0.235030 0.00000 -6.56248053e-01 4.91187813e-01 5.52709303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6680 1.2485 1.4048 2.5129 -60.3474 -68.9425 -83.9900 2.1224 -0.3678 -1.7364 10.7459 2.1508 -12.8967 2.1224 -0.3678 -1.7364 -77.2484 -71.6334 51.9580 -6.5737 -34.7015 28.7643 -15.1948 -25.8740 12.9097 0.6211 -3674.4554 -292.6811 -613.8751 43.2621 103.2885 43.9175 46.7518 187.7183 39.4571 -695.2744 -755.4348 -142.6361 27.4988 57.0340 13.4311 0 -577.4983501 2.565E-9 2.138E-5 7.9893334,1.5990602,-9.5883935,1.5779739,-0.2734165,-1.2909442 C01 [X(C9H16O3)] -0.6562481 0.4911878 0.5527093 @ 0.000004476 -0.000010874 -0.000025961 -0.000058716 -0.000025907 0.000006549 -0.000002119 -0.000013773 0.000026720 0.000035186 -0.000023632 0.000011312 -0.000054592 0.000006844 0.000020663 -0.000001873 0.000002066 -0.000009319 -0.000012855 -0.000006503 -0.000002468 0.000008857 0.000037271 0.000030206 -0.000048534 -0.000073202 0.000039616 0.000074874 0.000052925 -0.000051098 0.000023277 0.000029948 -0.000025643 -0.000008381 0.000005672 -0.000008269 -0.000005005 0.000004072 -0.000008919 0.000014788 0.000000324 -0.000005360 0.000007890 -0.000003110 -0.000010851 -0.000001241 -0.000000886 0.000003836 -0.000000325 -0.000000015 0.000003120 -0.000000056 -0.000005412 0.000001189 0.000002932 -0.000006305 -0.000002545 -0.000000456 -0.000004607 -0.000003745 0.000003650 -0.000002696 -0.000005740 0.000012597 0.000016636 -0.000008222 0.000006921 0.000017187 0.000007814 -0.000003109 -0.000000806 0.000001650 -0.000000513 -0.000005448 0.000004991 -0.000002026 0.000004600 -0.000001650 0.000002483 0.000001825 0.000007105 0.000001869 0.000003803 0.000005020 156.09449999999998 AuxInfo=1/0/N:12,6,7,11,5,9,4,8,10,1,3,2/E:(2,3)/CRV:8.3,9.3,10.1,11.1/rA:28O1OO1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000096344 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,6,7,11,5,9,4,8,10,1,3,2/E:(2,3)/CRV:8.3,9.3,10.1,11.1/rA:28O1OO1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18223.inp" -scrdir="/scratch/" chk=000096344-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096344 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000211 0.000050 0.096868 0.032417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.669591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.8402428376 152 352 152 47 47 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,6,7,11,5,9,4,8,10,1,3,2/E:(2,3)/CRV:8.3,9.3,10.1,11.1/rA:28O1OO1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057065 0.000000 4.049270 2.330152 0.000000 2.910006 5.838585 4.532521 0.000000 2.457042 4.531077 3.219806 1.545379 0.000000 3.227724 6.743937 5.747842 1.547689 2.555935 0.000000 4.404254 6.801735 5.067223 1.546652 2.535109 2.550451 0.000000 1.257070 3.544631 3.077552 2.593675 1.522598 3.216132 3.913978 0.000000 2.431669 2.398851 2.479767 4.001136 2.609831 4.621948 5.130048 1.549649 0.000000 3.386124 1.389856 1.254814 4.640834 3.254080 5.622037 5.510624 2.544055 1.525974 0.000000 5.315939 1.500884 2.758184 6.833149 5.588313 7.917023 7.605215 4.807696 3.794879 2.453300 0.000000 6.191433 2.426394 4.245555 8.090901 6.873230 9.063524 8.983882 5.886966 4.808248 3.719241 1.524295 0.000000 2.673353 5.746346 4.632836 1.108331 2.157112 2.161317 2.172517 2.726865 4.209468 4.698333 6.656799 7.841758 0.000000 3.141184 4.212984 2.445253 2.209159 1.111654 3.520485 2.679366 2.121565 2.785062 2.873024 5.030661 6.431971 2.615331 0.000000 3.175856 4.948141 3.623214 2.195235 1.111851 2.745412 2.887254 2.146946 2.816869 3.638439 6.065708 7.347565 3.083772 1.759018 0.000000 2.606623 6.413713 5.805776 2.200742 2.809969 1.103436 3.516276 2.907972 4.282535 5.444502 7.685652 8.696021 2.504276 3.874382 3.055742 0.000000 4.026229 7.692497 6.661874 2.197906 3.519192 1.105714 2.792567 4.194125 5.659871 6.594661 8.814158 9.953661 2.511550 4.373586 3.781496 1.785890 0.000000 3.915685 7.106054 6.012721 2.198986 2.831169 1.108125 2.817323 3.650773 4.839736 5.916154 8.316049 9.497743 3.092675 3.782311 2.565582 1.796313 1.786972 0.000000 4.958773 7.148702 5.325675 2.201330 2.804397 2.832485 1.107528 4.291469 5.332470 5.792421 7.993440 9.403843 3.102629 2.972168 2.714940 3.849805 3.178147 2.647778 0.000000 5.032334 7.750926 6.085198 2.197762 3.504507 2.783703 1.105663 4.758477 6.088301 6.504850 8.541761 9.890197 2.530005 3.727092 3.881708 3.796188 2.568707 3.143859 1.785913 0.000000 4.718824 6.529977 4.605986 2.206829 2.791606 3.521810 1.106200 4.133418 5.194236 5.259268 7.136847 8.564017 2.523156 2.479876 3.287822 4.376920 3.803045 3.844918 1.789032 1.788781 0.000000 3.220491 3.087285 2.816063 4.236055 2.755678 4.734611 5.206819 2.177816 1.106361 2.136025 4.396320 5.439826 4.701471 2.953736 2.511917 4.502635 5.828311 4.694450 5.174978 6.220864 5.337434 0.000000 2.555953 2.399752 3.336128 4.758370 3.516673 5.167100 6.029168 2.176678 1.099816 2.159566 3.900048 4.588687 4.853738 3.821573 3.724441 4.609803 6.173809 5.430034 6.273305 6.920904 6.160919 1.805829 0.000000 5.232757 2.120646 2.713150 6.537856 5.459775 7.740267 7.221715 4.803251 4.110468 2.711108 1.104774 2.201270 6.233038 4.809808 6.096075 7.581234 8.549143 8.241692 7.723787 8.089399 6.655986 4.830741 4.348728 0.000000 5.935623 2.123263 2.683706 7.122988 5.791498 8.253763 7.735916 5.225809 4.111485 2.698826 1.104899 2.202671 7.083555 5.119913 6.125421 8.125962 9.187517 8.536365 8.001634 8.728774 7.212223 4.465136 4.383094 1.790438 0.000000 7.151355 3.399574 4.890068 8.899440 7.713987 9.961821 9.688627 6.828754 5.798271 4.582325 2.163378 1.105248 8.614307 7.167034 8.214376 9.650128 10.825149 10.413022 10.126706 10.582583 9.171049 6.403035 5.658900 2.549841 2.554159 0.000000 6.521306 2.683235 4.660242 8.518981 7.203760 9.380757 9.460756 6.165024 4.899456 3.995360 2.178764 1.103279 8.376413 6.842584 7.536945 8.963023 10.330126 9.719721 9.784341 10.411481 9.118110 5.377702 4.557493 3.115358 2.550089 1.790634 0.000000 5.882765 2.676445 4.673900 8.031022 6.934625 8.926513 9.040624 5.805333 4.892660 3.999003 2.177725 1.103159 7.665793 6.609266 7.507644 8.466179 9.761109 9.456045 9.553754 9.877117 8.680956 5.679121 4.517936 2.549492 3.115540 1.790496 1.789849 0.000000 C9H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,6,7,11,5,9,4,8,10,1,3,2/E:(2,3)/CRV:8.3,9.3,10.1,11.1/rA:28O1OO1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1719302 0.3447934 0.3179076 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= 5460 NPrTT= 27328 LenC2= 4957 LenP2D= 16483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.133769518281 -577.245549722566 -0.111780204285 -577.333313017274 -0.087763294709 -576.738163947834 0.595149069440 -577.452286536132 -0.714122588298 -577.484278815645 -0.031992279513 -577.497877319540 -0.013598503895 -577.498218202390 -0.000340882850 -577.498233761385 -0.000015558994 -577.498236209737 -0.000002448353 -577.498333014998 -0.000096805260 -577.498333170321 -0.000000155323 -577.498333090608 0.000000079713 -577.498333200523 -0.000000109915 -577.498333205144 -0.000000004621 -577.498333205191 -0.000000000048 -577.498333205245 -0.000000000054 -577.498333205247 -0.000000000002 -577.498333205 18 5.746786794756e+02 -2.760295818858e+03 9.022785633395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409962. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.31D+02 3.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 7.27D+01 1.66D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 1.46D-01 3.01D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 6.21D-05 6.21D-04. 37 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 3.48D-09 4.48D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 1.98D-13 4.08D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.15D-09 XBig12= 1.12D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 377 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.833 0.075 100.924 -1.233 2.249 85.806 179.477 -2.330 191.519 0.200 17.416 150.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.700S 2017-06-29T11:04:13.000+02:00 -18.81549 -18.77036 -18.76520 -10.04191 -10.00064 -9.96361 -9.92630 -9.90283 -9.90105 -9.90102 -9.87913 -9.87332 -1.01709 -0.96136 -0.93920 -0.73779 -0.72427 -0.69667 -0.64172 -0.60725 -0.58655 -0.52832 -0.50736 -0.47791 -0.46010 -0.44754 -0.42769 -0.41931 -0.40702 -0.39150 -0.37965 -0.36986 -0.36761 -0.35747 -0.35191 -0.34990 -0.33254 -0.32545 -0.32221 -0.31466 -0.30752 -0.28839 -0.28384 -0.27757 -0.26604 -0.23704 -0.20812 -0.07677 -0.05100 0.04433 0.07798 0.08357 0.09517 0.10387 0.11720 0.12249 0.12719 0.13534 0.14610 0.15142 0.15344 0.15624 0.15928 0.16562 0.17260 0.17540 0.18222 0.18403 0.19408 0.19706 0.20097 0.20662 0.22983 0.23937 0.24994 0.25969 0.26467 0.27108 0.27756 0.27930 0.29090 0.29821 0.30387 0.31891 0.33286 0.33699 0.35025 0.35334 0.37399 0.38480 0.39249 0.40780 0.42329 0.44949 0.46351 0.47463 0.48098 0.48758 0.50257 0.51258 0.52913 0.53141 0.61114 0.64989 0.69421 0.70139 0.72077 0.76793 0.79334 0.82103 0.83586 0.85094 0.86543 0.88460 0.90265 0.92923 0.94162 0.95547 0.98060 1.00185 1.02904 1.04504 1.05756 1.06268 1.07206 1.07974 1.09089 1.11390 1.12824 1.14503 1.16677 1.21197 1.25165 1.25480 1.30906 1.34448 1.39516 1.61777 1.69369 1.71109 22.35436 22.48125 22.48333 22.53290 22.60679 22.62452 22.64426 22.64801 22.68086 41.48739 41.52007 41.54164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.195535 -0.253542 -0.249120 -0.025886 -0.510310 -0.710720 -0.709521 0.206931 -0.607514 0.274930 -0.230840 -0.670608 0.222184 0.286584 0.222455 0.250964 0.212012 0.192694 0.202507 0.217491 0.216904 0.240856 0.275154 0.232928 0.230205 0.213159 0.230606 0.235030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.195535 -0.253542 -0.249120 0.196297 -0.001271 -0.055050 -0.072618 0.206931 -0.091504 0.274930 0.232294 0.008186 0.00000 7.20804843e-01 3.68044655e-01 5.67872164e-01 1.38833296e+02 7.48955906e-02 1.00924203e+02 -1.23253611e+00 2.24908804e+00 8.58056092e+01 -13.2150 0.0004 0.0010 0.0010 2.7781 6.1547 15.3843 33.2450 38.1101 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6414 32.9754 38.0267 54.0412 90.3297 114.0732 144.9760 169.1247 180.4843 208.5297 243.6877 251.8728 287.0774 331.9637 345.0574 389.5107 405.5290 427.4213 481.5894 546.1181 616.8717 705.9259 793.6899 799.6674 812.9448 839.2010 864.9707 915.9767 923.8675 936.7819 958.8379 969.6659 1020.6747 1062.1396 1102.2157 1113.7171 1119.6733 1135.0999 1153.6015 1183.3672 1198.7902 1229.5806 1250.3956 1277.4594 1291.8299 1328.7616 1354.6653 1357.3768 1377.0264 1395.1032 1402.0278 1425.5933 1435.2401 1463.3948 1468.1129 1471.4474 1473.0922 1481.6660 1486.0730 1492.0667 1618.2915 1639.4843 2949.3128 2967.2917 2971.0714 2987.2536 2997.5020 3002.2691 3013.6963 3016.5380 3057.8168 3065.8537 3071.6840 3073.1051 3090.1235 3093.8662 3110.4054 3121.5254 3.9608 2.8464 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