Gaussian 09 GINC-KIMIK2080 CBGUSER 000276581 EM64L-G09RevD.01 21-Mar-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 232.21359999999987 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,11,9,7,5,6,10,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;;s2s4;s4;s3s5s9;s5s8;s6;s6;s7s12;s7s13;s5;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31507.inp" -scrdir="/scratch/" chk=000276581.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276581 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 11 12 12 13 13 14 15 16 16 16 17 17 17 4 6 8 10 8 9 10 11 16 12 13 14 15 17 11 10 18 19 14 20 15 21 22 23 24 25 26 27 28 29 1.7483 1.757 1.2085 1.2094 1.503 1.337 1.5185 1.3403 1.4838 1.3981 1.3971 1.4065 1.4051 1.4931 1.4872 1.4913 1.0951 1.0927 1.3958 1.0913 1.3966 1.0952 1.0879 1.0884 1.1022 1.1055 1.099 1.0988 1.101 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 8 10 10 11 1 1 12 14 14 15 2 2 4 4 4 10 3 3 5 5 5 8 6 6 14 6 6 15 7 7 12 7 7 13 5 5 5 24 24 25 7 7 7 27 27 28 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 8 9 9 11 16 16 12 13 13 15 17 17 4 11 11 10 18 18 5 9 9 8 19 19 14 20 20 15 21 21 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 106.4513 118.9699 119.2851 121.4838 120.048 115.8398 124.1121 118.0879 120.499 121.2101 119.6826 120.159 120.1531 122.3387 122.4269 115.2135 121.6896 123.533 114.7773 121.9895 122.1721 115.8363 122.7328 122.6501 114.6068 119.3292 120.7493 119.9213 119.2824 120.4616 120.2439 120.2145 119.9922 119.7932 120.2793 120.0921 119.628 111.0139 111.7573 112.755 106.4553 107.1648 107.3607 112.3607 110.617 112.543 107.0037 106.909 107.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 6 6 4 4 1 1 9 9 1 1 8 8 11 11 16 16 10 10 16 16 10 10 10 11 11 11 1 1 13 13 1 1 12 12 15 15 17 17 14 14 17 17 14 14 14 15 15 15 2 2 4 4 4 4 18 18 6 6 20 20 6 6 21 21 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 4 4 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 8 9 12 13 2 11 2 11 10 18 10 18 3 9 3 9 8 19 8 19 24 25 26 24 25 26 14 20 14 20 15 21 15 21 12 22 12 22 13 23 13 23 27 28 29 27 28 29 5 19 5 19 3 5 3 5 7 22 7 22 7 23 7 23 45.9828 -139.7996 97.9004 -87.2143 10.4889 -171.1412 -163.5967 14.7732 -175.4549 4.4233 -1.3875 178.4906 -167.2185 13.3007 12.8626 -166.6182 0.2531 179.0234 -179.8351 -1.0648 93.8687 -24.8191 -145.8694 -86.0465 155.2656 34.2154 174.4053 -5.4164 -0.4418 179.7365 -174.3302 6.9324 0.3935 -178.3439 0.2459 -179.7149 179.4086 -0.5521 -0.2947 179.426 -179.4575 0.2632 149.114 -91.3737 28.3652 -31.7273 87.785 -152.476 164.2132 -14.648 -14.1551 166.9837 167.7885 -12.7317 -12.0997 167.3801 0.1174 -179.9218 179.9406 -0.0986 -0.021 -179.7429 178.7192 -1.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7477 LenP2D= 24263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00149 0.00653 0.00725 0.01142 0.01362 0.01515 0.01563 0.01834 0.01968 0.02027 0.02060 0.02075 0.02082 0.02100 0.02117 0.02130 0.02151 0.02168 0.02340 0.04077 0.04579 0.07074 0.07152 0.07288 0.07485 0.15224 0.15882 0.15924 0.15941 0.15994 0.15997 0.15999 0.16002 0.16002 0.16023 0.16040 0.16137 0.20093 0.21741 0.22223 0.23031 0.23235 0.23604 0.24117 0.24350 0.24792 0.24993 0.25056 0.25403 0.25965 0.28675 0.29177 0.30446 0.32271 0.33015 0.33080 0.33449 0.33515 0.33615 0.33801 0.33843 0.33884 0.34203 0.34402 0.34494 0.34548 0.34748 0.34993 0.35102 0.35329 0.41574 0.41787 0.44953 0.45528 0.46217 0.47506 0.53810 0.57725 0.79090 0.99749 RFO step: Lambda=-7.00563619D-09. 1 2 3 0.00167149 0.00000136 0.00000000 0.00000078 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D60 D61 D62 D63 D64 3.44230 3.50240 2.39774 2.41105 2.85261 2.59716 2.84661 2.58992 2.84588 2.66753 2.66497 2.68119 2.68301 2.86939 2.80470 2.79245 2.06995 2.07158 2.66987 2.06976 2.66728 2.06748 2.07229 2.07212 2.08877 2.08907 2.08239 2.08673 2.09269 2.08617 1.79880 2.09866 2.08759 2.09030 2.07346 2.04624 2.16348 2.09344 2.08185 2.10490 2.06262 2.11099 2.10941 2.13369 2.10534 2.04338 2.13367 2.12590 2.02335 2.10481 2.11009 2.06790 2.15288 2.12450 2.00525 2.08389 2.09870 2.10056 2.08315 2.09545 2.10437 2.11478 2.08683 2.08151 2.11681 2.08525 2.08103 1.92880 1.92819 1.94850 1.84440 1.90653 1.90436 1.94745 1.93476 1.94776 1.87092 1.88655 1.87288 0.83138 -2.43395 1.11635 -2.10770 0.02146 3.12098 -2.99619 0.10332 -3.06586 0.10140 -0.04741 3.11985 -3.14089 0.03011 -0.00343 -3.11562 0.03088 3.13466 -3.10627 -0.00250 1.00341 -1.03153 3.12913 -2.14255 2.10569 -0.01683 3.07588 -0.05622 0.01784 -3.11425 -3.06121 0.10259 -0.00263 -3.12201 0.00044 3.13055 3.12265 -0.03042 0.01517 -3.14109 -3.10706 0.01987 2.57844 -1.62083 0.46575 -0.58305 1.50086 -2.69574 3.00349 -0.10264 -0.09675 3.08030 -3.13288 -0.02078 -0.01554 3.09656 -0.01674 3.13630 3.11534 -0.01480 -0.01418 -3.14114 3.10509 -0.02187 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00016 -0.00005 -0.00002 -0.00002 -0.00007 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00013 -0.00010 0.00005 0.00005 0.00001 -0.00005 0.00004 -0.00019 0.00016 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00030 0.00038 0.00207 0.00208 0.00074 0.00059 0.00066 0.00051 -0.00038 -0.00027 -0.00032 -0.00020 0.00003 0.00012 0.00010 0.00019 0.00010 -0.00002 0.00002 -0.00010 -0.00016 -0.00009 -0.00016 -0.00008 -0.00001 -0.00008 -0.00003 -0.00005 -0.00005 -0.00006 0.00005 0.00009 0.00004 0.00009 0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00005 -0.00003 -0.00004 -0.00071 -0.00073 -0.00072 -0.00072 -0.00075 -0.00073 -0.00055 -0.00044 -0.00040 -0.00029 0.00009 0.00000 -0.00002 -0.00011 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00027 0.00027 0.00012 0.00009 0.00013 0.00009 -0.00006 -0.00004 -0.00006 -0.00005 0.00005 0.00005 -0.00012 -0.00013 -0.00002 -0.00013 0.00017 0.00006 0.00013 0.00013 0.00014 -0.00005 -0.00005 -0.00005 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00005 -0.00001 -0.00097 -0.00098 -0.00096 -0.00094 -0.00095 -0.00093 -0.00009 0.00002 -0.00005 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00006 0.00002 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00023 0.00017 -0.00005 -0.00001 -0.00004 -0.00005 0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 -0.00008 0.00001 0.00008 0.00003 -0.00006 0.00003 -0.00020 0.00017 0.00003 0.00001 0.00004 -0.00005 -0.00004 0.00006 -0.00002 -0.00009 0.00006 0.00002 -0.00003 0.00001 0.00001 -0.00006 -0.00002 0.00007 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00027 0.00034 0.00234 0.00235 0.00086 0.00067 0.00079 0.00061 -0.00044 -0.00031 -0.00039 -0.00025 0.00009 0.00017 -0.00001 0.00007 0.00008 -0.00015 0.00019 -0.00004 -0.00002 0.00004 -0.00002 -0.00013 -0.00007 -0.00013 -0.00008 -0.00004 -0.00009 -0.00005 0.00004 0.00011 0.00004 0.00011 0.00002 0.00004 0.00003 0.00006 -0.00007 -0.00004 -0.00009 -0.00005 -0.00168 -0.00171 -0.00168 -0.00166 -0.00169 -0.00167 -0.00064 -0.00042 -0.00046 -0.00024 0.00007 -0.00001 -0.00005 -0.00014 0.00006 0.00004 0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00006 3.44254 3.50256 2.39770 2.41104 2.85257 2.59711 2.84664 2.58991 2.84587 2.66750 2.66497 2.68115 2.68303 2.86939 2.80470 2.79247 2.06994 2.07158 2.66992 2.06975 2.66727 2.06745 2.07228 2.07212 2.08877 2.08907 2.08238 2.08673 2.09268 2.08615 1.79870 2.09859 2.08760 2.09038 2.07348 2.04618 2.16352 2.09325 2.08202 2.10493 2.06263 2.11103 2.10936 2.13365 2.10539 2.04336 2.13358 2.12597 2.02338 2.10479 2.11010 2.06791 2.15282 2.12447 2.00532 2.08388 2.09871 2.10055 2.08313 2.09543 2.10441 2.11477 2.08686 2.08150 2.11682 2.08524 2.08103 1.92878 1.92820 1.94851 1.84435 1.90654 1.90440 1.94744 1.93476 1.94777 1.87091 1.88656 1.87290 0.83165 -2.43362 1.11869 -2.10535 0.02232 3.12165 -2.99540 0.10393 -3.06630 0.10109 -0.04780 3.11960 -3.14080 0.03028 -0.00344 -3.11555 0.03096 3.13451 -3.10608 -0.00254 1.00339 -1.03149 3.12911 -2.14269 2.10562 -0.01696 3.07580 -0.05626 0.01775 -3.11430 -3.06117 0.10270 -0.00259 -3.12191 0.00046 3.13059 3.12269 -0.03037 0.01510 -3.14112 -3.10715 0.01982 2.57677 -1.62254 0.46407 -0.58471 1.49917 -2.69740 3.00285 -0.10307 -0.09721 3.08007 -3.13280 -0.02079 -0.01559 3.09642 -0.01668 3.13633 3.11536 -0.01480 -0.01413 -3.14113 3.10507 -0.02193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006470 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.952437e-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 R28 R29 R30 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 11 12 12 13 13 14 15 16 16 16 17 17 17 4 6 8 10 8 9 10 11 16 12 13 14 15 17 11 10 18 19 14 20 15 21 22 23 24 25 26 27 28 29 1.8216 1.8534 1.2688 1.2759 1.5095 1.3744 1.5064 1.3705 1.506 1.4116 1.4102 1.4188 1.4198 1.5184 1.4842 1.4777 1.0954 1.0962 1.4128 1.0953 1.4115 1.0941 1.0966 1.0965 1.1053 1.1055 1.102 1.1043 1.1074 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 8 10 10 11 1 1 12 14 14 15 2 2 4 4 4 10 3 3 5 5 5 8 6 6 14 6 6 15 7 7 12 7 7 13 5 5 5 24 24 25 7 7 7 27 27 28 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 8 9 9 11 16 16 12 13 13 15 17 17 4 11 11 10 18 18 5 9 9 8 19 19 14 20 20 15 21 21 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 103.0638 120.2446 119.6102 119.7654 118.8003 117.2409 123.9583 119.9455 119.2814 120.6021 118.1792 120.9509 120.8605 122.2516 120.6269 117.0771 122.25 121.8053 115.9296 120.597 120.8992 118.4819 123.3507 121.7246 114.8925 119.3978 120.2467 120.3532 119.3556 120.0607 120.5714 121.1681 119.5668 119.2619 121.2845 119.4763 119.234 110.5122 110.4772 111.6407 105.6762 109.2364 109.1117 111.5806 110.8539 111.5986 107.1961 108.0916 107.3081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 6 6 4 4 1 1 9 9 1 1 8 8 11 11 16 16 10 10 16 16 10 10 10 11 11 11 1 1 13 13 1 1 12 12 15 15 17 17 14 14 17 17 14 14 14 15 15 15 2 2 4 4 4 4 18 18 6 6 20 20 6 6 21 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 4 4 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 8 9 12 13 2 11 2 11 10 18 10 18 3 9 3 9 8 19 8 19 24 25 26 24 25 26 14 20 14 20 15 21 15 21 12 22 12 22 13 23 13 23 27 28 29 27 28 29 5 19 5 19 3 5 3 5 7 22 7 22 7 23 7 47.6348 -139.4553 63.9621 -120.7622 1.2296 178.8188 -171.6693 5.9199 -175.6608 5.8099 -2.7166 178.7541 -179.9595 1.7253 -0.1965 -178.5117 1.7696 179.6026 -177.9764 -0.1433 57.4912 -59.1025 179.2861 -122.7592 120.6471 -0.9643 176.2347 -3.2211 1.0224 -178.4334 -175.3946 5.8779 -0.1507 -178.8783 0.025 179.3672 178.9147 -1.7431 0.8693 -179.9709 -178.0215 1.1383 147.7338 -92.8669 26.6857 -33.4063 85.993 -154.4544 172.0872 -5.8809 -5.5434 176.4885 -179.5006 -1.1907 -0.8903 177.4196 -0.9592 179.6967 178.496 -0.8481 -0.8122 -179.974 177.9087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.21359999999987 AuxInfo=1/0/N:17,16,14,15,12,13,11,9,7,5,6,10,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;;s2s4;s4;s3s5s9;s5s8;s6;s6;s7s12;s7s13;s5;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.047639 0.000000 5.026106 5.268939 0.000000 1.748273 2.379622 3.559584 0.000000 4.625030 3.564279 2.390486 2.877865 0.000000 1.757027 3.030661 6.271116 2.807748 5.352374 0.000000 4.541255 4.785695 8.714256 5.383317 7.411783 2.788377 0.000000 2.803740 1.208453 4.099203 1.503016 2.482692 3.214497 5.313941 0.000000 2.670315 3.561621 2.367985 1.336957 2.550203 3.950957 6.527431 2.478998 0.000000 4.080052 4.090996 1.209430 2.471055 1.518503 5.195232 7.590166 2.905506 1.491283 0.000000 4.137256 2.366327 3.567936 2.524920 1.340297 4.556268 6.418196 1.487193 2.860000 2.477993 0.000000 2.711991 4.183097 6.782128 3.656712 5.994922 1.398078 2.429431 4.192119 4.555718 5.778552 5.330666 0.000000 2.744186 2.770010 7.120024 3.582288 5.857015 1.397067 2.429727 3.456313 4.878463 5.973649 4.814411 2.435291 0.000000 4.012535 4.932644 8.018947 4.889075 7.005322 2.411323 1.406467 5.148436 5.851768 6.978294 6.214349 1.395768 2.805794 0.000000 4.034616 3.810496 8.306218 4.833767 6.887596 2.410573 1.405091 4.570105 6.106035 7.140357 5.777980 2.804709 1.396578 2.430978 0.000000 6.096435 4.851674 2.835107 4.351303 1.483762 6.759809 8.640722 3.873998 3.872626 2.543906 2.495698 7.307007 7.227852 8.238531 8.168161 0.000000 6.033944 6.049028 10.092229 6.828851 8.677632 4.281417 1.493072 6.645236 7.963172 8.962317 7.644251 3.795950 3.796139 2.513455 2.512200 9.819908 0.000000 2.864696 4.502059 2.603069 2.145744 3.511566 4.305981 6.935150 3.500160 1.095080 2.189051 3.947882 4.742002 5.403501 6.103803 6.630149 4.696096 8.383720 0.000000 4.958141 2.603004 4.506679 3.483915 2.137916 5.093527 6.568655 2.181531 3.945540 3.497075 1.092709 5.855065 5.107050 6.547251 5.888457 2.779175 7.657775 5.032774 0.000000 2.852108 4.785834 6.425984 3.705549 5.975510 2.169267 3.417950 4.531151 4.309339 5.548929 5.543073 1.091303 3.425035 2.158400 3.896011 7.241978 4.670362 4.287239 6.194422 0.000000 2.904157 2.310263 7.030293 3.560716 5.707091 2.168552 3.423588 3.224649 4.884517 5.888370 4.606089 3.426748 1.095197 3.900798 2.165798 7.078172 4.676384 5.496328 4.854971 4.328719 0.000000 4.864284 5.917524 8.590907 5.694401 7.682456 3.398333 2.165950 6.031415 6.520930 7.613536 6.987447 2.154199 3.893672 1.087879 3.417588 8.840076 2.722849 6.679398 7.320561 2.480658 4.988649 0.000000 4.895796 4.190277 9.059875 5.607555 7.487227 3.396973 2.166205 5.134066 6.920366 7.872917 6.283179 3.893086 2.153589 3.418948 1.088397 8.719225 2.723296 7.516279 6.243523 4.984385 2.486333 4.319464 0.000000 6.483237 5.339850 3.355185 4.789745 2.142278 6.967377 8.629486 4.361211 4.314547 3.093898 3.008829 7.319786 7.499753 8.157267 8.318367 1.102221 9.725973 5.070220 3.178098 7.193143 7.494167 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H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74100 1.22741 0.97711 1.00739 1.07247 0.87032 1.78970 1.81013 1.79863 0.21146 0.20849 0.21075 0.60033 0.85701 0.70588 0.19211 0.85034 0.54377 1.13246 0.85916 0.97618 0.85037 1.11577 1.01763 1.26749 0.28114 0.26947 0.39177 1.13246 0.85918 0.97773 0.83814 1.15321 0.96209 1.28212 0.25466 0.31945 0.37051 1.17442 0.81376 0.75226 0.61840 0.90015 0.82422 0.88124 0.01908 0.24937 0.05924 1.17447 0.81385 0.76730 0.39047 0.90785 0.76689 0.89274 -0.09195 0.13418 -0.15235 1.17430 0.81402 0.74264 0.58409 0.84858 0.93725 0.84974 0.13151 0.06333 0.11623 1.17441 0.81403 0.76247 0.36075 0.86132 0.91454 0.80971 -0.03799 -0.20879 0.07630 1.17452 0.81377 0.79479 0.30256 0.84842 0.78464 0.88412 0.04727 0.10815 -0.01196 1.17437 0.81393 0.75320 0.55624 0.89750 0.80629 0.92132 0.01129 0.17892 0.23309 1.17452 0.81380 0.79130 0.35744 0.88358 0.72132 0.90887 0.09491 0.16646 0.08622 1.17437 0.81392 0.75323 0.56545 0.88756 0.81389 0.92764 0.08308 0.18325 0.23429 1.17440 0.81400 0.75735 0.50316 0.87397 0.91561 0.82871 0.05649 0.10267 0.19977 1.17441 0.81397 0.76119 0.50960 0.87058 0.93722 0.80364 0.01201 0.20787 0.09060 1.17436 0.81404 0.75308 0.52822 0.87574 0.92581 0.82818 0.15033 0.17813 0.16029 1.17436 0.81403 0.75284 0.53668 0.87660 0.91992 0.83444 0.14350 0.12116 0.23026 1.17413 0.81433 0.72199 0.72954 0.90639 0.92805 0.92523 0.18322 0.21848 0.21257 1.17416 0.81431 0.72459 0.72368 0.89564 0.93758 0.91796 0.17074 0.25189 0.20793 0.50807 0.20710 0.51147 0.21736 0.51602 0.22934 0.50971 0.20528 0.51924 0.23890 0.51891 0.23716 0.50505 0.24949 0.50265 0.22619 0.50943 0.25690 0.51192 0.25856 0.50879 0.25192 0.51244 0.25971 1.9742 -1.3021 2.7941 3.6606 -101.8057 -104.3557 -105.3232 -4.7769 -5.5966 -0.4086 2.0225 -0.5275 -1.4950 -4.7769 -5.5966 -0.4086 89.7750 9.5656 41.3241 15.7358 16.6294 88.6410 -7.3900 3.4033 7.8413 12.3693 -5953.1183 -558.8076 -988.7189 -167.8791 -254.9627 -39.4882 -38.0485 -133.6755 -32.0059 -1043.1201 -1142.0011 -263.8727 -48.4905 -46.9879 -16.1731 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 0 232.21359999999987 AuxInfo=1/0/N:17,16,14,15,12,13,11,9,7,5,6,10,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;;s2s4;s4;s3s5s9;s5s8;s6;s6;s7s12;s7s13;s5;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144378 0.000000 5.164493 5.452288 0.000000 1.821589 2.435742 3.648292 0.000000 4.753746 3.646450 2.419397 2.934006 0.000000 1.853388 3.024077 6.378870 2.877408 5.508122 0.000000 4.691249 4.729352 8.750983 5.457073 7.553742 2.840178 0.000000 2.892567 1.268832 4.189334 1.509536 2.513504 3.285160 5.372987 0.000000 2.771462 3.652254 2.397461 1.374357 2.564322 4.060769 6.626701 2.495490 0.000000 4.171149 4.177423 1.275872 2.497974 1.506362 5.277789 7.633690 2.913551 1.477700 0.000000 4.243511 2.394054 3.635454 2.553652 1.370526 4.684660 6.542768 1.484184 2.873225 2.477227 0.000000 2.835413 3.695893 6.458207 3.399822 5.652040 1.411596 2.466597 3.770496 4.362885 5.437972 4.931685 0.000000 2.824990 3.349067 7.576484 3.952943 6.479572 1.410242 2.467651 4.042255 5.242524 6.417123 5.471795 2.451162 0.000000 4.149927 4.484673 7.713700 4.709495 6.717926 2.438574 1.418827 4.806355 5.711079 6.680433 5.880302 1.412835 2.823166 0.000000 4.140475 4.216433 8.669832 5.124087 7.431864 2.435696 1.419785 5.029712 6.406503 7.499172 6.347599 2.820828 1.411464 2.435449 0.000000 6.256623 4.930179 2.855277 4.436939 1.505973 6.969215 8.851041 3.919131 3.920333 2.571740 2.540104 7.016350 7.917820 7.994878 8.801463 0.000000 6.209656 5.987055 10.110257 6.913188 8.814186 4.358321 1.518418 6.704839 8.068416 8.998716 7.765344 3.859488 3.858879 2.556298 2.555982 10.025955 0.000000 2.928050 4.581357 2.614220 2.162295 3.533449 4.399800 7.034343 3.509766 1.095370 2.190657 3.965851 4.672478 5.632978 6.064715 6.827215 4.759577 8.495901 0.000000 5.075750 2.596042 4.565237 3.520615 2.158732 5.255696 6.754465 2.184996 3.966576 3.495244 1.096234 5.474799 5.852775 6.227619 6.573037 2.806116 7.843340 5.060284 0.000000 2.963686 4.060233 5.755586 3.194760 5.232752 2.179408 3.457535 3.786023 3.852499 4.861096 4.753951 1.095271 3.442919 2.181662 3.915900 6.542457 4.736796 4.064084 5.418654 0.000000 2.944731 3.447907 7.790260 4.155599 6.693500 2.175197 3.458614 4.223256 5.447052 6.629219 5.673509 3.440795 1.094064 3.916984 2.181750 8.135220 4.735952 5.830574 6.041427 4.344323 0.000000 5.005674 5.277602 8.031249 5.381886 7.112201 3.429243 2.179700 5.476272 6.230929 7.083519 6.374586 2.171008 3.919741 1.096607 3.432531 8.283640 2.763124 6.552869 6.694423 2.502396 5.013548 0.000000 4.993082 4.862285 9.612846 6.018288 8.278632 3.426278 2.179506 5.819217 7.337649 8.416976 7.124499 3.917322 2.169400 3.431705 1.096516 9.627710 2.760434 7.776870 7.253479 5.012370 2.503561 4.342944 0.000000 6.699538 5.633947 2.801825 4.900875 2.157841 7.355424 9.140304 4.563195 4.224987 2.836547 3.272167 7.210415 8.416040 8.156934 9.242352 1.105328 10.274441 4.930171 3.592051 6.598718 8.744241 8.311549 10.132961 0.000000 6.690584 5.560399 2.825064 4.916135 2.157520 7.624281 9.695105 4.537857 4.246514 2.847741 3.260589 7.800883 8.555114 8.863851 9.539309 1.105488 10.927953 4.968813 3.571419 7.327516 8.663619 9.212324 10.341669 1.761869 0.000000 6.793362 4.960506 3.943994 4.996292 2.169393 7.302896 8.943302 4.162964 4.730400 3.515108 2.680343 7.344940 8.122998 8.189120 8.900919 1.101954 10.021328 5.662940 2.488655 6.979723 8.335786 8.468929 9.659726 1.799624 1.798362 0.000000 6.691828 6.612128 10.929241 7.588527 9.649898 4.880543 2.181372 7.418315 8.789902 9.800000 8.564333 4.608287 4.125583 3.419537 2.736415 10.906520 1.104250 9.176401 8.643500 5.553496 4.839490 3.739097 2.545479 11.211394 11.768837 10.904445 0.000000 6.685573 5.920358 10.273140 7.158260 8.761914 4.849608 2.174652 6.718622 8.337772 9.128773 7.644470 4.368921 4.328647 3.107969 3.058512 9.876918 1.107402 8.885592 7.569519 5.216589 5.147922 3.239323 3.148821 10.147391 10.813485 9.752873 1.780101 0.000000 6.697277 6.695208 10.364709 7.368368 9.213398 4.881097 2.181369 7.269000 8.413598 9.326194 8.265872 4.107164 4.625638 2.710836 3.440220 10.389285 1.103952 8.769347 8.392763 4.806049 5.582370 2.496642 3.772133 10.526039 11.325967 10.426655 1.787510 1.781144 0.000000 0.9583406 0.2061162 0.1940939 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7429 LenP2D= 23992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.47D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.77046231233 -1087.59729313877 0.173169173565 -1087.93577304386 -0.338479905094 -1088.05806550279 -0.122292458926 -1088.11856566233 -0.060500159545 -1088.15575153629 -0.037185873962 -1088.16025635342 -0.004504817126 -1088.16125203502 -0.000995681601 -1088.16134137562 -0.000089340600 -1088.16134742913 -0.000006053507 -1088.16142318146 -0.000075752333 -1088.16142138996 0.000001791502 -1088.16142362507 -0.000002235111 -1088.16142363946 -0.000000014388 -1088.16142378360 -0.000000144143 -1088.16142379202 -0.000000008418 -1088.16142379259 -0.000000000573 -1088.16142379263 -0.000000000039 -1088.16142379265 -0.000000000022 -1088.16142379267 -0.000000000019 -1088.16142379 20 1.084897851552e+03 -4.984682645766e+03 1.596396827598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76718126e-01 -5.12283394e-01 1.09927497e+00 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003239342 0.010633782 -0.049548830 0.053651321 0.057321305 0.027208783 -0.073229516 -0.030403606 -0.036934439 0.009042571 0.007714435 0.019566565 -0.017517450 -0.012666911 -0.012492286 0.011792681 -0.000926259 0.013641691 0.006234861 -0.002018371 0.001894680 -0.061924776 -0.054792198 -0.018810473 -0.035198405 -0.016362666 -0.009033669 0.076285503 0.031089652 0.033396236 0.023771679 0.012446324 0.009171835 -0.001261048 -0.008812457 -0.003469313 0.001819838 0.014209568 0.002661661 0.003056618 -0.002195221 0.001864716 0.000407784 0.002150868 0.001148728 -0.017400481 -0.000429970 0.006933036 0.010743171 -0.001820715 0.006960839 0.001830691 0.000967214 -0.001191650 -0.001598570 0.001911602 0.002664059 -0.002062616 -0.000737170 -0.002297628 0.001968042 -0.003138555 -0.002232171 0.002926329 -0.004657117 0.000244872 0.002647495 0.003460997 0.002505982 0.000929724 -0.003432888 0.001004269 0.002669032 -0.000521349 -0.001376979 0.001625225 0.002060050 0.003110379 0.001034683 0.003793614 0.000549924 -0.000114937 -0.001209919 0.004479702 0.001109892 -0.003634038 -0.001620518 0.076285503 0.020673040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.18696563011 -1088.18700117615 -0.000035546046 -1088.18700006695 0.000001109206 -1088.18700143352 -0.000001366569 -1088.18700142947 0.000000004046 -1088.18700147021 -0.000000040739 -1088.18700147906 -0.000000008853 -1088.18700147912 -0.000000000056 -1088.18700147914 -0.000000000022 -1088.18700147915 -0.000000000005 -1088.18700148 10 1.083674026564e+03 -4.938238925890e+03 1.573917299669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112898 -18.778767 -18.774775 -10.013845 -10.006195 -9.972530 -9.955198 -9.945660 -9.938856 -9.936864 -9.926018 -9.919126 -9.916730 -9.913738 -9.912488 -9.908910 -9.898971 -7.713989 -5.737204 -5.731882 -5.723562 -0.970203 -0.963081 -0.799892 -0.789945 -0.755016 -0.721150 -0.685015 -0.680158 -0.665016 -0.628975 -0.601940 -0.568960 -0.559008 -0.536935 -0.518245 -0.473072 -0.456977 -0.432550 -0.425458 -0.421190 -0.412597 -0.408741 -0.390444 -0.383938 -0.381302 -0.378597 -0.375440 -0.373416 -0.357394 -0.355548 -0.348881 -0.344840 -0.336545 -0.320093 -0.309557 -0.305807 -0.278650 -0.261669 -0.240007 -0.235640 -0.226860 -0.218736 -0.207776 -0.161798 -0.064137 -0.052581 -0.045325 -0.042068 0.009522 0.017548 0.068450 0.085274 0.087663 0.090702 0.106991 0.109915 0.127750 0.128891 0.134299 0.140710 0.148618 0.150911 0.152951 0.161593 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22.667997 22.688121 22.722895 22.772742 41.519343 41.552338 191.741729 121.096005 29.116617 29.117097 15.955771 15.955530 15.954639 15.954956 15.955928 15.953113 15.953130 15.956762 15.954978 15.954892 15.955067 15.955070 15.955634 15.956102 18.392767 17.452623 17.461255 17.472411 2.619415 2.618785 1.651803 1.550111 1.709239 1.618239 1.609432 1.713203 1.729266 1.627951 1.850994 1.410623 1.440638 1.597223 1.635956 1.325075 1.390302 1.542551 1.315743 1.452030 1.336304 1.121103 1.604262 1.183991 1.221244 1.250503 1.873169 1.515219 1.684249 1.502403 1.169718 1.497534 1.481583 1.303456 1.417144 1.581695 1.682554 1.480513 1.560749 1.209942 2.290714 2.269465 1.710575 1.997564 1.490378 1.511920 1.470359 1.966817 2.048528 2.427834 1.974049 1.109557 1.624559 1.167648 1.203136 1.175540 1.513512 1.295950 1.451382 1.269615 1.262774 1.205278 1.613922 0.901726 1.253877 1.031064 1.579131 1.191901 1.371509 0.758533 1.205872 1.359071 1.574552 1.387540 1.156741 1.275795 1.188361 1.154080 2.036936 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2018-03-21T11:00:49.000+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 27 28 29 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.325703 -0.161432 -0.149550 -0.292127 0.396542 -0.261683 0.473255 0.253723 -0.346149 0.001561 -0.436675 -0.226122 -0.181093 -0.388173 -0.403778 -0.813914 -0.818466 0.284828 0.271169 0.254643 0.285008 0.241856 0.243936 0.245455 0.271155 0.233670 0.229519 0.239290 0.227849 0.00000 -9.97253 -9.95520 -9.94566 -9.93886 -9.93686 -9.92602 -9.91913 -9.91673 -9.91374 -9.91249 -9.90891 -9.89897 -7.71399 -5.73720 -5.73188 -5.72356 -0.97020 -0.96308 -0.79989 -0.78995 -0.75502 -0.72115 -0.68502 -0.68016 -0.66502 -0.62898 -0.60194 -0.56896 -0.55901 -0.53693 -0.51825 -0.47307 -0.45698 -0.43255 -0.42546 -0.42119 -0.41260 -0.40874 -0.39044 -0.38394 -0.38130 -0.37860 -0.37544 -0.37342 -0.35739 -0.35555 -0.34888 -0.34484 -0.33654 -0.32009 -0.30956 -0.30581 -0.27865 -0.26167 -0.24001 -0.23564 -0.22686 -0.21874 -0.20778 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11290 -18.77877 -18.77478 -10.01385 -10.00620 -9.97253 -9.95520 -9.94566 -9.93886 -9.93686 -9.92602 -9.91913 -9.91673 -9.91374 -9.91249 -9.90891 -9.89897 -7.71399 -5.73720 -5.73188 -5.72356 -0.97020 -0.96308 -0.79989 -0.78995 -0.75502 -0.72115 -0.68502 -0.68016 -0.66502 -0.62898 -0.60194 -0.56896 -0.55901 -0.53693 -0.51825 -0.47307 -0.45698 -0.43255 -0.42546 -0.42119 -0.41260 -0.40874 -0.39044 -0.38394 -0.38130 -0.37860 -0.37544 -0.37342 -0.35739 -0.35555 -0.34888 -0.34484 -0.33654 -0.32009 -0.30956 -0.30581 -0.27865 -0.26167 -0.24001 -0.23564 -0.22686 -0.21874 -0.20778 -0.16180 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74106 1.22732 0.97830 1.00694 1.08172 0.87138 1.78850 1.80814 1.79842 0.21195 0.20916 0.21098 0.57911 0.82615 0.69904 0.26365 0.82324 0.58943 1.13258 0.85906 0.98221 0.87359 1.11379 0.96777 1.26499 0.29967 0.29761 0.38517 1.13258 0.85909 0.98131 0.86877 1.11106 0.95699 1.27797 0.29991 0.32017 0.38816 1.17453 0.81383 0.74676 0.67199 0.86642 0.79612 0.87835 0.07477 0.23834 0.05345 1.17451 0.81387 0.76738 0.40300 0.89845 0.75793 0.88776 -0.05864 0.12994 -0.17215 1.17445 0.81402 0.74490 0.60232 0.81910 0.92962 0.81472 0.09918 0.02481 0.15295 1.17445 0.81406 0.76044 0.38874 0.86147 0.91171 0.79114 -0.05257 -0.21503 0.11889 1.17460 0.81382 0.79289 0.34408 0.84781 0.74751 0.88376 0.03051 0.13244 -0.05641 1.17441 0.81395 0.75540 0.56457 0.88145 0.78411 0.94129 0.03727 0.17889 0.21818 1.17458 0.81382 0.79009 0.37786 0.85104 0.73364 0.90122 0.09126 0.16014 0.04703 1.17441 0.81393 0.75496 0.57583 0.87624 0.79577 0.93442 0.11799 0.20432 0.22153 1.17441 0.81406 0.75600 0.51197 0.88327 0.91526 0.80938 0.09909 0.06217 0.16288 1.17441 0.81405 0.75764 0.52799 0.87237 0.93839 0.79540 0.00997 0.18111 0.16489 1.17440 0.81406 0.75309 0.54463 0.86996 0.93090 0.80831 0.10019 0.18159 0.20152 1.17440 0.81407 0.75341 0.54465 0.88298 0.91999 0.80669 0.17311 0.09606 0.20105 1.17417 0.81433 0.72452 0.72782 0.88913 0.93355 0.91831 0.15785 0.22297 0.20799 1.17419 0.81433 0.72368 0.73072 0.88862 0.93209 0.91150 0.17416 0.24630 0.20730 0.50696 0.20807 0.50893 0.22136 0.51410 0.23664 0.51345 0.23459 0.51546 0.25053 0.51532 0.25041 0.50302 0.24430 0.50295 0.24351 0.50983 0.26696 0.50950 0.26317 0.50619 0.25365 0.51007 0.26418 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 29 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.285501 -0.176444 -0.196016 -0.314564 0.397955 -0.176068 0.446695 0.288995 -0.349531 0.059323 -0.469419 -0.188482 -0.236220 -0.378651 -0.366407 -0.770630 -0.802894 0.284967 0.269712 0.249260 0.251966 0.234017 0.234270 0.252682 0.253543 0.223208 0.227326 0.240160 0.225748 0.00000 7.27642711e-01 -3.01528470e-01 8.92583903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8495 -0.7664 2.2687 3.0257 -98.3903 -105.2149 -106.9210 -4.5360 -6.0864 -4.8351 5.1185 -1.7062 -3.4123 -4.5360 -6.0864 -4.8351 80.8027 4.2860 32.7617 23.5294 34.2281 91.6355 -9.0260 1.1215 8.3441 9.5030 -5982.5975 -602.8315 -983.2262 -276.9012 -252.4488 -171.2790 16.3394 -141.0323 36.6444 -1104.8424 -1186.3292 -290.8828 -72.2548 -56.7502 -71.6890 0 -1088.1870015 4.495E-9 7.43E-6 3.8054691,-1.2685104,-2.5369588,-3.3724202,-4.5250963,-3.5947994 C01 [X(C14H12O2S1)] 0.7276427 -0.3015285 0.8925839 @ 0.000005877 -0.000003071 -0.000009510 -0.000015418 -0.000008141 -0.000012259 -0.000006014 -0.000006056 -0.000000645 -0.000022617 0.000000131 0.000036974 0.000004504 -0.000004683 0.000004193 0.000008234 -0.000006816 0.000004769 -0.000006070 -0.000001621 -0.000000508 0.000013532 0.000005927 -0.000003520 0.000003243 -0.000003185 -0.000022220 0.000014367 -0.000000872 -0.000000316 0.000000876 -0.000003800 0.000003791 -0.000007973 0.000009490 -0.000005854 -0.000002603 0.000007625 -0.000004117 0.000012821 0.000001687 -0.000004725 -0.000002056 0.000001088 0.000011949 0.000004575 -0.000004172 0.000000160 -0.000002014 0.000005079 -0.000000481 0.000000072 0.000000570 0.000002620 -0.000003388 -0.000001882 -0.000001660 0.000003375 0.000000447 0.000002383 -0.000001079 -0.000002881 0.000001158 0.000000393 0.000004582 0.000000875 -0.000001898 0.000002975 -0.000000304 0.000001654 -0.000000690 -0.000000817 -0.000003319 -0.000004413 -0.000001871 -0.000001455 -0.000002342 -0.000002544 0.000002662 -0.000000266 -0.000003852 0.000002729 0.000011514 -0.000000272 -0.000003010 0.000003777 0.000006604 232.21359999999987 AuxInfo=1/0/N:17,16,14,15,12,13,11,9,7,5,6,10,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;;s2s4;s4;s3s5s9;s5s8;s6;s6;s7s12;s7s13;s5;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000276581 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,11,9,7,5,6,10,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;;s2s4;s4;s3s5s9;s5s8;s6;s6;s7s12;s7s13;s5;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32390.inp" -scrdir="/scratch/" chk=000276581-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 000276581 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000037 0.081470 0.031921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.016658e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.4605843074 202 468 202 64 64 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 29 29 29 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 0 232.21359999999987 AuxInfo=1/0/N:17,16,14,15,12,13,11,9,7,5,6,10,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;;s2s4;s4;s3s5s9;s5s8;s6;s6;s7s12;s7s13;s5;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144378 0.000000 5.164494 5.452289 0.000000 1.821589 2.435742 3.648293 0.000000 4.753746 3.646450 2.419396 2.934006 0.000000 1.853388 3.024077 6.378870 2.877408 5.508122 0.000000 4.691250 4.729352 8.750983 5.457073 7.553742 2.840178 0.000000 2.892567 1.268832 4.189335 1.509536 2.513504 3.285160 5.372987 0.000000 2.771462 3.652254 2.397462 1.374357 2.564322 4.060769 6.626701 2.495489 0.000000 4.171149 4.177423 1.275872 2.497975 1.506361 5.277789 7.633690 2.913552 1.477700 0.000000 4.243511 2.394053 3.635454 2.553652 1.370526 4.684659 6.542768 1.484184 2.873224 2.477227 0.000000 2.835414 3.695893 6.458207 3.399822 5.652040 1.411596 2.466597 3.770496 4.362886 5.437972 4.931684 0.000000 2.824990 3.349068 7.576484 3.952943 6.479572 1.410241 2.467652 4.042255 5.242524 6.417124 5.471795 2.451162 0.000000 4.149928 4.484673 7.713700 4.709495 6.717926 2.438573 1.418826 4.806355 5.711079 6.680433 5.880302 1.412834 2.823166 0.000000 4.140475 4.216432 8.669832 5.124087 7.431864 2.435696 1.419786 5.029711 6.406503 7.499172 6.347598 2.820828 1.411464 2.435449 0.000000 6.256623 4.930179 2.855276 4.436939 1.505973 6.969216 8.851041 3.919131 3.920332 2.571740 2.540104 7.016350 7.917820 7.994879 8.801463 0.000000 6.209656 5.987055 10.110258 6.913189 8.814187 4.358321 1.518418 6.704839 8.068416 8.998716 7.765344 3.859487 3.858879 2.556298 2.555982 10.025956 0.000000 2.928050 4.581357 2.614221 2.162295 3.533449 4.399801 7.034343 3.509766 1.095371 2.190658 3.965851 4.672478 5.632978 6.064716 6.827215 4.759577 8.495901 0.000000 5.075750 2.596042 4.565237 3.520615 2.158732 5.255696 6.754465 2.184996 3.966575 3.495243 1.096234 5.474799 5.852775 6.227620 6.573036 2.806116 7.843340 5.060284 0.000000 2.963686 4.060233 5.755586 3.194760 5.232752 2.179408 3.457534 3.786023 3.852498 4.861096 4.753950 1.095271 3.442919 2.181663 3.915900 6.542457 4.736796 4.064084 5.418654 0.000000 2.944732 3.447907 7.790261 4.155600 6.693500 2.175197 3.458614 4.223256 5.447052 6.629220 5.673509 3.440795 1.094064 3.916984 2.181750 8.135221 4.735952 5.830575 6.041427 4.344323 0.000000 5.005674 5.277602 8.031249 5.381886 7.112201 3.429242 2.179700 5.476272 6.230928 7.083518 6.374585 2.171007 3.919741 1.096607 3.432531 8.283641 2.763123 6.552869 6.694423 2.502397 5.013547 0.000000 4.993083 4.862286 9.612847 6.018289 8.278633 3.426278 2.179506 5.819217 7.337649 8.416976 7.124499 3.917322 2.169400 3.431705 1.096517 9.627710 2.760434 7.776870 7.253479 5.012370 2.503561 4.342943 0.000000 6.699538 5.633947 2.801825 4.900875 2.157840 7.355424 9.140304 4.563195 4.224987 2.836546 3.272167 7.210415 8.416040 8.156934 9.242351 1.105328 10.274441 4.930171 3.592051 6.598718 8.744241 8.311549 10.132961 0.000000 6.690584 5.560398 2.825063 4.916135 2.157519 7.624281 9.695105 4.537857 4.246514 2.847740 3.260589 7.800883 8.555114 8.863851 9.539308 1.105487 10.927952 4.968812 3.571419 7.327515 8.663619 9.212323 10.341669 1.761868 0.000000 6.793363 4.960506 3.943994 4.996293 2.169394 7.302896 8.943302 4.162965 4.730400 3.515108 2.680344 7.344940 8.122999 8.189121 8.900919 1.101955 10.021329 5.662941 2.488656 6.979723 8.335787 8.468930 9.659726 1.799624 1.798362 0.000000 6.691828 6.612127 10.929241 7.588527 9.649897 4.880543 2.181372 7.418314 8.789902 9.800000 8.564332 4.608287 4.125583 3.419536 2.736416 10.906520 1.104249 9.176400 8.643499 5.553496 4.839489 3.739096 2.545479 11.211394 11.768836 10.904445 0.000000 6.685573 5.920358 10.273140 7.158259 8.761914 4.849607 2.174652 6.718621 8.337771 9.128772 7.644469 4.368920 4.328647 3.107969 3.058512 9.876918 1.107402 8.885591 7.569518 5.216588 5.147921 3.239322 3.148822 10.147390 10.813484 9.752873 1.780101 0.000000 6.697278 6.695209 10.364710 7.368368 9.213399 4.881097 2.181370 7.269000 8.413598 9.326194 8.265872 4.107164 4.625639 2.710836 3.440221 10.389285 1.103952 8.769347 8.392764 4.806050 5.582370 2.496642 3.772134 10.526039 11.325967 10.426656 1.787510 1.781144 0.000000 C14H12O2S 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 0 232.21359999999987 AuxInfo=1/0/N:17,16,14,15,12,13,11,9,7,5,6,10,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;;s2s4;s4;s3s5s9;s5s8;s6;s6;s7s12;s7s13;s5;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9583406 0.2061162 0.1940939 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= 8515 NPrTT= 43170 LenC2= 7429 LenP2D= 23992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.47D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.74537182870 -1086.90135874126 0.844013087441 -1087.64583080355 -0.744472062293 -1086.14124190143 1.504588902123 -1088.13121411316 -1.989972211728 -1088.09924001320 0.031974099954 -1088.17086485753 -0.071624844332 -1088.18626712617 -0.015402268641 -1088.18668870984 -0.000421583667 -1088.18686735816 -0.000178648323 -1088.18688143243 -0.000014074270 -1088.18695130863 -0.000069876198 -1088.18695089974 0.000000408889 -1088.18695156487 -0.000000665130 -1088.18695165384 -0.000000088970 -1088.18695171879 -0.000000064949 -1088.18695172251 -0.000000003721 -1088.18695172285 -0.000000000334 -1088.18695172292 -0.000000000076 -1088.18695172295 -0.000000000025 -1088.18695172 20 1.083674305299e+03 -4.938239599357e+03 1.573917758028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388136. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 1.55D+03 2.36D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 1.02D+03 6.25D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 2.64D+00 1.47D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 1.70D-03 2.72D-03. 69 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 3.82D-07 5.78D-05. 13 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 5.35D-11 9.15D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.00D-14 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.422 16.237 137.770 -32.781 0.425 132.215 693.486 76.694 259.763 -194.638 -14.021 320.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1578.300S 2018-03-21T11:07:31.000+01:00 -88.11289 -18.77876 -18.77477 -10.01384 -10.00619 -9.97252 -9.95519 -9.94565 -9.93884 -9.93685 -9.92602 -9.91912 -9.91673 -9.91373 -9.91249 -9.90891 -9.89897 -7.71399 -5.73720 -5.73188 -5.72356 -0.97020 -0.96308 -0.79989 -0.78994 -0.75501 -0.72115 -0.68501 -0.68015 -0.66501 -0.62897 -0.60194 -0.56896 -0.55901 -0.53693 -0.51824 -0.47307 -0.45697 -0.43254 -0.42546 -0.42119 -0.41259 -0.40874 -0.39044 -0.38394 -0.38130 -0.37860 -0.37544 -0.37341 -0.35739 -0.35554 -0.34888 -0.34484 -0.33654 -0.32009 -0.30956 -0.30581 -0.27865 -0.26166 -0.24000 -0.23564 -0.22686 -0.21873 -0.20777 -0.16180 -0.06413 -0.05258 -0.04532 -0.04207 0.00953 0.01755 0.06845 0.08528 0.08766 0.09071 0.10699 0.10992 0.12776 0.12889 0.13431 0.14072 0.14863 0.15092 0.15295 0.16161 0.16372 0.16696 0.17929 0.18123 0.18514 0.19553 0.20914 0.22658 0.23582 0.24196 0.24668 0.25229 0.25614 0.27273 0.28855 0.29380 0.30277 0.30761 0.31113 0.31778 0.32971 0.33075 0.33420 0.34176 0.34436 0.34808 0.35562 0.37082 0.37421 0.37943 0.38723 0.39147 0.39475 0.40172 0.40739 0.41314 0.42127 0.42740 0.43502 0.44083 0.45102 0.46497 0.47514 0.48294 0.49693 0.50114 0.50821 0.52130 0.52936 0.55633 0.56319 0.58244 0.60624 0.61826 0.62959 0.66183 0.68188 0.69970 0.71431 0.73315 0.74521 0.75632 0.77670 0.78251 0.80168 0.81609 0.83710 0.85142 0.87692 0.88638 0.89310 0.91665 0.94209 0.95203 0.96380 0.96769 0.98472 1.01515 1.03006 1.03361 1.03539 1.05475 1.07434 1.07972 1.09076 1.13105 1.16977 1.19661 1.25034 1.26508 1.27371 1.33590 1.34658 1.45474 1.64483 1.72667 5.13603 5.13717 5.24390 7.48065 22.25846 22.30091 22.49773 22.51324 22.54228 22.55560 22.56490 22.60649 22.61059 22.64874 22.66800 22.68812 22.72290 22.77274 41.51935 41.55234 191.74174 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 29 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.285562 -0.176434 -0.196004 -0.314630 0.398069 -0.176095 0.446757 0.289039 -0.349586 0.059331 -0.469459 -0.188489 -0.236198 -0.378743 -0.366354 -0.770675 -0.802891 0.284972 0.269706 0.249213 0.251984 0.234023 0.234256 0.252691 0.253546 0.223203 0.227321 0.240150 0.225738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O C C C C C C C C C C C C C C 0.285562 -0.176434 -0.196004 -0.314630 0.398069 -0.176095 0.446757 0.289039 -0.064613 0.059331 -0.199753 0.060724 0.015786 -0.144720 -0.132099 -0.041235 -0.109683 0.00000 7.52828549e-01 9.03060160e-01 1.86410758e-01 3.01422067e+02 1.62372609e+01 1.37769569e+02 -3.27812605e+01 4.25425316e-01 1.32214560e+02 -9.4281 -5.3489 -0.0015 -0.0008 0.0012 7.4805 18.0845 23.6156 29.9190 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 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|A|A|A 18.0257 23.5840 29.7684 38.6076 68.2852 102.8386 125.4259 142.2334 183.3791 191.1721 231.9781 275.0680 284.3872 330.6500 355.4187 366.2683 380.9004 385.8758 404.8614 415.9265 467.5003 498.9170 580.9260 599.3088 614.1325 630.1881 668.4316 679.8079 708.0519 771.2997 782.8264 786.4804 818.3423 841.9328 879.7614 909.8406 948.4984 953.6439 972.6583 986.0989 999.5132 1000.9956 1043.9166 1046.9370 1073.7306 1117.7875 1131.0256 1188.6895 1194.3687 1220.3484 1227.5108 1295.6402 1301.2760 1349.1031 1365.1950 1394.1860 1397.2442 1397.9524 1444.6991 1454.5664 1470.2276 1473.6498 1480.1627 1521.8023 1555.2036 1563.5424 1581.9849 1604.5157 1646.0778 2977.0002 2990.6218 3058.6528 3067.9158 3087.3447 3107.8829 3125.9833 3130.4218 3143.1693 3152.7187 3153.3407 3165.9758 4.2027 4.9985 1.0574 4.9431 5.8057 1.1348 4.5820 5.6733 3.6052 6.3507 5.9709 4.4539 3.8337 6.4702 3.2700 6.9557 5.3753 4.5692 2.8765 4.8025 8.8943 3.0439 5.9259 5.4554 5.3028 6.9685 5.5231 4.6257 3.3295 3.2123 3.6050 5.0057 1.3887 1.2500 1.5832 1.5304 2.4371 1.8863 1.3873 1.4074 1.6210 4.3451 1.5730 1.5722 2.8136 1.3074 3.4740 1.1352 2.2848 3.0056 2.0126 1.3227 2.1468 2.8655 5.0114 3.2961 1.2248 1.2627 1.0453 1.0877 1.0864 1.0580 2.4706 11.0179 10.0363 7.9084 6.5113 6.2435 6.9248 1.0386 1.0369 1.0951 1.0954 1.0999 1.1010 1.0883 1.0893 1.0928 1.0962 1.0928 1.0962 0.0008 0.0016 0.0006 0.0043 0.0159 0.0071 0.0425 0.0676 0.0714 0.1367 0.1893 0.1986 0.1827 0.4168 0.2434 0.5498 0.4595 0.4009 0.2778 0.4895 1.1453 0.4464 1.1783 1.1545 1.1784 1.6305 1.4539 1.2595 0.9835 1.1259 1.3016 1.8243 0.5479 0.5220 0.7219 0.7464 1.2918 1.0107 0.7733 0.8063 0.9542 2.5652 1.0100 1.0153 1.9112 0.9625 2.6183 0.9451 1.9203 2.6372 1.7867 1.3082 2.1418 3.0729 5.5030 3.7748 1.4089 1.4539 1.2855 1.3558 1.3836 1.3538 3.1891 15.0337 14.3020 11.3909 9.6011 9.4703 11.0550 5.4233 5.4642 6.0360 6.0746 6.1767 6.2655 6.2660 6.2895 6.3612 6.4197 6.4022 6.4735 0.1482 0.1468 0.6108 0.8701 6.5263 0.4768 1.9561 2.1369 0.6337 0.9573 3.2408 0.4666 1.4322 0.3285 1.9007 0.8566 19.4451 12.5626 0.7311 2.2745 4.3479 26.8648 4.4205 0.8327 5.7552 0.2745 4.4131 4.8057 0.9846 11.7310 7.6280 6.2235 49.2041 0.7862 2.5963 48.4361 43.0053 30.6134 0.3693 0.1988 19.4022 18.5972 9.2197 17.2637 1.1356 15.0500 88.3798 13.6431 38.6948 5.8318 53.8690 2.2906 13.9259 31.8640 1.5639 3.5730 12.7907 41.3086 14.1389 8.5344 11.9091 13.7480 53.3239 67.0066 262.7822 227.6454 5.3776 2.9255 7.3148 34.7650 6.8033 23.1991 7.4382 16.9149 14.1469 11.5253 20.8606 7.0204 10.2801 0.5420 4.1729 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.03 0.02 0.10 0.12 -0.03 -0.07 -0.06 0.00 0.02 0.01 -0.02 -0.01 0.03 0.00 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