Gaussian 09 GINC-KIMIK2070 CBGUSER 000140922 EM64L-G09RevD.01 15-Jul-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 116.0737 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12752.inp" -scrdir="/scratch/" chk=000140922.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 000140922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 7 5 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4649 1.4301 1.4337 1.5218 1.5251 1.5298 1.5269 1.5283 1.526 1.0972 1.0962 1.096 1.0947 1.0961 1.0956 1.0949 1.0959 1.096 1.0959 1.0949 1.0959 1.0959 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 5 5 6 2 2 2 5 5 8 3 3 3 4 4 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 104.2501 104.8047 103.7305 108.6058 109.0594 112.0729 112.6338 110.4293 105.3929 108.377 108.0695 112.3238 111.8764 110.5261 104.1853 111.6687 111.8499 110.3688 113.2826 105.6351 110.8115 111.546 110.9665 108.5468 106.2072 108.5763 111.4954 111.4168 110.6749 108.2746 106.2743 108.5131 110.7911 111.0265 111.5265 106.3149 108.53 108.4679 110.9238 110.8439 111.5474 106.2799 108.5305 108.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 8 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 2 3 3 3 4 4 4 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 5 6 7 5 8 9 4 10 11 4 10 11 4 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 3 10 11 3 10 11 3 10 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -42.7161 38.5473 157.9162 -81.6881 28.1277 -92.3102 147.886 -20.8497 98.2765 -143.5747 -137.818 -18.6918 99.457 96.9306 -143.9433 -25.7944 61.7621 -177.1789 -55.975 175.7639 -63.177 58.0268 -57.781 63.2781 -175.5181 58.9424 -179.9613 -59.1264 -55.648 65.4483 -173.7167 178.2109 -60.6928 60.1421 -4.7263 -124.7329 117.0551 113.0835 -6.9231 -125.1351 -121.9341 118.0593 -0.1527 -58.9887 58.9072 -179.999 -175.0143 -57.1183 63.9755 59.2649 177.1609 -61.7454 -57.8332 59.9878 -178.9501 57.7533 175.5743 -63.3636 -176.2745 -58.4535 62.6087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3338 LenP2D= 12086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.17D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00283 0.00375 0.00401 0.00444 0.01645 0.03413 0.03737 0.04030 0.04934 0.05285 0.05577 0.05580 0.05604 0.05616 0.05686 0.05693 0.05705 0.05715 0.07020 0.07286 0.08598 0.09154 0.09528 0.12967 0.14622 0.15578 0.15863 0.15958 0.16000 0.16000 0.16000 0.16001 0.16003 0.16063 0.16122 0.16153 0.16316 0.17457 0.19511 0.25415 0.27993 0.28739 0.29445 0.29546 0.30146 0.30355 0.33461 0.34017 0.34115 0.34124 0.34131 0.34135 0.34139 0.34147 0.34151 0.34180 0.34255 0.34273 0.34287 0.34442 0.36626 0.37420 RFO step: Lambda=-7.32764646D-08. 1 2 0.00059730 0.00000043 0.00000139 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.88975 2.85449 2.85414 2.95593 2.90469 2.90970 2.95594 2.90988 2.90472 2.08652 2.08665 2.08661 2.08794 2.08572 2.08595 2.09017 2.08624 2.08633 2.08602 2.09012 2.08571 2.08653 2.08792 1.78281 1.78189 1.80135 1.81998 1.90387 1.99417 1.96050 1.96819 1.80094 1.90381 1.82006 1.96065 1.99437 1.96818 1.84456 1.93783 1.92851 1.92862 1.93748 1.88737 1.92974 1.92067 1.93464 1.88754 1.89325 1.89693 1.91815 1.93577 1.92601 1.89824 1.89019 1.89455 1.92631 1.91788 1.93605 1.89015 1.89449 1.89803 1.93476 1.92910 1.92073 1.89350 1.89699 1.88770 -0.86599 0.67904 2.76788 -1.40860 0.68314 -1.40442 2.77207 -0.25799 1.83375 -2.35530 -2.22250 -0.13076 1.96338 1.79019 -2.40125 -0.30712 1.04963 3.13370 -1.05060 3.00299 -1.19612 0.90276 -1.01351 1.07056 -3.11375 0.99539 3.09499 -1.08804 -0.99074 1.10886 -3.07417 3.00871 -1.17488 0.92528 -0.26480 -2.36260 1.82661 1.78314 -0.31465 -2.40862 -2.22925 1.95614 -0.13784 -1.09508 0.98831 3.08765 -3.08076 -0.99737 1.10197 0.91828 3.00167 -1.18217 -1.05106 1.04914 3.13304 0.90196 3.00216 -1.19712 -3.11417 -1.01396 1.06994 0.00015 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00063 -0.00007 -0.00019 0.00004 0.00007 -0.00008 0.00007 -0.00010 0.00011 -0.00004 -0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 -0.00004 0.00001 -0.00020 -0.00015 0.00016 -0.00006 0.00011 -0.00006 -0.00007 -0.00005 0.00013 0.00009 0.00009 -0.00006 -0.00021 0.00001 -0.00014 0.00000 -0.00001 -0.00006 -0.00001 0.00022 -0.00003 0.00004 -0.00009 0.00001 0.00008 -0.00001 -0.00005 -0.00004 0.00002 0.00007 0.00001 -0.00001 -0.00004 0.00002 -0.00004 0.00000 0.00002 0.00003 -0.00020 0.00013 0.00000 0.00008 -0.00003 0.00003 -0.00015 0.00009 0.00007 0.00003 0.00024 0.00019 0.00009 -0.00004 -0.00021 0.00006 -0.00004 -0.00021 0.00006 0.00015 -0.00001 0.00025 0.00004 0.00006 0.00003 0.00018 0.00020 0.00016 -0.00003 0.00000 -0.00004 -0.00025 -0.00022 -0.00024 -0.00047 -0.00044 -0.00047 -0.00028 -0.00025 -0.00028 -0.00022 -0.00011 -0.00032 -0.00007 0.00005 -0.00017 -0.00031 -0.00019 -0.00041 0.00049 0.00049 0.00052 0.00031 0.00031 0.00034 0.00066 0.00066 0.00069 0.00119 0.00124 0.00136 0.00130 0.00135 0.00147 0.00102 0.00107 0.00119 0.00020 -0.00009 -0.00014 -0.00010 0.00001 0.00004 -0.00009 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00003 -0.00006 -0.00002 -0.00004 -0.00007 -0.00016 0.00002 0.00011 0.00010 -0.00008 -0.00006 -0.00002 0.00006 -0.00001 0.00008 0.00010 0.00014 -0.00002 -0.00008 0.00007 -0.00021 0.00006 -0.00007 0.00006 0.00000 -0.00006 -0.00001 0.00002 0.00003 0.00014 -0.00010 -0.00004 -0.00005 0.00009 0.00003 0.00005 -0.00006 -0.00007 -0.00005 0.00005 0.00003 -0.00002 -0.00006 0.00000 0.00001 -0.00010 -0.00002 -0.00005 -0.00006 0.00011 0.00011 0.00006 0.00005 0.00010 -0.00008 0.00015 0.00020 0.00002 -0.00011 -0.00007 -0.00025 0.00002 0.00002 0.00001 -0.00006 -0.00006 -0.00007 0.00021 0.00021 0.00020 0.00008 -0.00002 0.00003 0.00017 0.00007 0.00012 -0.00005 -0.00015 -0.00010 -0.00014 -0.00033 -0.00006 -0.00023 -0.00042 -0.00015 -0.00007 -0.00026 0.00001 0.00007 0.00008 0.00007 0.00017 0.00018 0.00017 0.00006 0.00007 0.00006 0.00054 0.00051 0.00052 0.00043 0.00040 0.00042 0.00058 0.00055 0.00056 0.00084 -0.00016 -0.00032 -0.00006 0.00009 -0.00004 -0.00002 -0.00006 0.00010 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00027 -0.00017 0.00012 -0.00013 -0.00005 -0.00004 0.00005 0.00004 0.00005 0.00003 0.00007 0.00000 -0.00022 0.00008 -0.00005 0.00015 -0.00003 -0.00014 0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00016 -0.00003 -0.00003 -0.00006 0.00005 0.00006 0.00001 -0.00005 -0.00006 -0.00001 -0.00016 0.00015 -0.00002 0.00002 -0.00003 0.00004 -0.00025 0.00007 0.00002 -0.00002 0.00035 0.00030 0.00015 0.00001 -0.00011 -0.00002 0.00011 -0.00001 0.00008 0.00004 -0.00008 0.00001 0.00007 0.00009 0.00004 0.00011 0.00014 0.00009 0.00019 0.00021 0.00016 -0.00017 -0.00023 -0.00021 -0.00031 -0.00037 -0.00035 -0.00033 -0.00040 -0.00038 -0.00036 -0.00044 -0.00039 -0.00029 -0.00037 -0.00032 -0.00038 -0.00045 -0.00040 0.00056 0.00056 0.00059 0.00048 0.00049 0.00051 0.00072 0.00073 0.00075 0.00173 0.00175 0.00189 0.00173 0.00175 0.00188 0.00160 0.00162 0.00176 2.89059 2.85433 2.85381 2.95587 2.90478 2.90966 2.95592 2.90983 2.90482 2.08649 2.08662 2.08658 2.08792 2.08572 2.08593 2.09015 2.08623 2.08631 2.08601 2.09010 2.08571 2.08649 2.08790 1.78254 1.78172 1.80147 1.81985 1.90382 1.99413 1.96054 1.96824 1.80099 1.90384 1.82013 1.96065 1.99415 1.96826 1.84452 1.93798 1.92848 1.92848 1.93754 1.88737 1.92978 1.92064 1.93461 1.88756 1.89326 1.89691 1.91812 1.93576 1.92618 1.89821 1.89017 1.89449 1.92636 1.91794 1.93606 1.89010 1.89443 1.89802 1.93461 1.92925 1.92071 1.89351 1.89696 1.88774 -0.86624 0.67911 2.76791 -1.40863 0.68349 -1.40412 2.77222 -0.25799 1.83365 -2.35532 -2.22240 -0.13076 1.96345 1.79023 -2.40133 -0.30711 1.04969 3.13379 -1.05056 3.00311 -1.19598 0.90285 -1.01333 1.07077 -3.11358 0.99522 3.09475 -1.08825 -0.99105 1.10849 -3.07452 3.00837 -1.17528 0.92490 -0.26516 -2.36303 1.82623 1.78285 -0.31502 -2.40894 -2.22963 1.95569 -0.13824 -1.09452 0.98887 3.08824 -3.08028 -0.99689 1.10248 0.91900 3.00239 -1.18142 -1.04933 1.05089 3.13493 0.90368 3.00391 -1.19524 -3.11256 -1.01234 1.07170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000017 0.002723 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.154472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 7 5 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.5292 1.5105 1.5103 1.5642 1.5371 1.5397 1.5642 1.5398 1.5371 1.1041 1.1042 1.1042 1.1049 1.1037 1.1038 1.1061 1.104 1.104 1.1039 1.106 1.1037 1.1041 1.1049 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 1 5 5 6 2 2 2 5 5 8 3 3 3 4 4 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 102.1473 102.0947 103.2096 104.2772 109.0839 114.2577 112.3282 112.7692 103.1864 109.0803 104.2815 112.3368 114.269 112.7683 105.6855 111.0296 110.4953 110.5019 111.0093 108.1382 110.5662 110.0464 110.8466 108.148 108.475 108.6858 109.9022 110.9115 110.3525 108.761 108.3002 108.55 110.3694 109.8866 110.9276 108.2977 108.5462 108.7492 110.8538 110.5292 110.0498 108.4894 108.6896 108.157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 2 3 3 3 4 4 4 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 5 6 7 5 8 9 4 10 11 4 10 11 4 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 3 10 11 3 10 11 3 10 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -49.6175 38.9059 158.588 -80.7069 39.1412 -80.4676 158.8279 -14.782 105.0664 -134.9488 -127.3401 -7.4918 112.4931 102.5704 -137.5813 -17.5964 60.1393 179.548 -60.1952 172.0588 -68.5325 51.7244 -58.0701 61.3386 -178.4045 57.0315 177.3297 -62.3404 -56.7652 63.533 -176.137 172.3862 -67.3156 53.0144 -15.1721 -135.3668 104.6573 102.1665 -18.0281 -138.004 -127.7269 112.0785 -7.8974 -62.7437 56.6257 176.9094 -176.5148 -57.1453 63.1383 52.6136 171.983 -67.7333 -60.2214 60.1114 179.5101 51.6783 172.0111 -68.5901 -178.4286 -58.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464898 0.000000 1.430138 2.285302 0.000000 2.296673 1.433689 2.405421 0.000000 2.322557 2.355625 1.521788 1.526886 0.000000 2.400649 3.618662 1.525128 3.658694 2.527093 0.000000 2.411293 2.959452 1.529772 3.295914 2.539261 2.508976 0.000000 3.085142 2.402616 3.458731 1.528256 2.537645 4.332165 4.650942 0.000000 3.577114 2.396147 3.533514 1.526048 2.529155 4.912155 3.916390 2.509956 0.000000 2.917870 3.135240 2.180061 2.168268 1.097182 2.560699 3.418988 2.523091 3.251350 0.000000 3.223277 3.109643 2.181585 2.203704 1.096231 3.125684 2.604750 3.332591 2.561699 1.747525 0.000000 2.682067 4.077374 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2.647042 3.858090 2.188222 3.687237 2.809474 1.103713 3.519505 3.755361 5.153806 2.483703 3.692207 1.791591 1.794535 0.000000 2.703263 2.673044 2.178632 3.242675 2.797079 3.507745 1.103838 4.671780 3.652473 3.830677 2.651633 3.780158 3.854577 4.344043 0.000000 3.456755 3.928441 2.193161 4.032524 2.867642 2.888733 1.106072 5.310396 4.640128 3.553882 2.537543 3.256656 2.711572 3.888583 1.796441 0.000000 2.753549 3.571640 2.184497 4.288812 3.534645 2.767366 1.103992 5.435156 5.133340 4.300724 3.678952 2.558910 3.110047 3.784843 1.789565 1.794193 0.000000 3.572106 2.757073 4.288262 2.184834 3.535172 5.126602 5.439397 1.104040 2.764780 3.680082 4.301499 5.786372 5.894116 4.703847 5.243745 6.140617 6.110102 0.000000 2.665435 2.699691 3.237035 2.178547 2.800094 3.641075 4.667801 1.103875 3.507323 2.661258 3.835023 4.303219 4.441436 3.025806 4.839124 5.332405 5.234668 1.789606 0.000000 3.921893 3.456556 4.024480 2.193431 2.864912 4.623029 5.307593 1.106046 2.892448 2.532279 3.556487 5.524012 5.121110 4.100364 5.334115 5.730538 6.133952 1.794169 1.796319 0.000000 3.860451 2.647369 3.693283 2.188324 2.809500 5.158321 3.769689 3.519656 1.103708 3.688914 2.481657 5.865771 5.525069 5.488648 3.039616 4.122544 4.715164 3.783291 4.343719 3.891339 0.000000 4.097870 2.641765 4.467339 2.184542 3.551589 5.820480 4.965651 2.808024 1.104147 4.205774 3.697750 6.502913 6.404925 5.858841 4.316345 5.540615 5.791869 2.555912 3.777458 3.261752 1.791718 0.000000 4.496879 3.390427 4.304573 2.178983 2.928785 5.507279 4.885867 2.826182 1.104878 3.312927 2.788307 6.405466 5.821097 5.519237 4.451295 5.138666 5.901248 3.104984 3.855634 2.715722 1.794563 1.788916 0.000000 2.6115940 1.2359882 1.1381931 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3339 LenP2D= 12030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.10D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.715431665638 -424.802199208025 -0.086767542388 -424.957630320325 -0.155431112300 -424.957939485359 -0.000309165034 -424.960480543673 -0.002541058314 -424.960484305642 -0.000003761969 -424.960485769396 -0.000001463753 -424.960562682469 -0.000076913074 -424.960562906901 -0.000000224431 -424.960562915559 -0.000000008659 -424.960562944672 -0.000000029113 -424.960562950298 -0.000000005626 -424.960562950396 -0.000000000098 -424.960562950406 -0.000000000011 -424.960562950417 -0.000000000010 -424.960562950 15 4.235730230287e+02 -2.029324147723e+03 6.622125710243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25711986. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22015436e-02 9.73411423e-02 -1.32882631e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019247978 -0.034716373 0.032866478 0.014701627 0.028244862 0.034302472 -0.025379094 0.015424398 -0.025418921 0.028189435 -0.007945246 -0.027836965 0.000145481 -0.002380668 -0.020136627 -0.002866643 -0.009102740 0.009167915 -0.001240400 0.007935573 0.000791399 0.002522486 -0.007439455 0.000664431 0.002451038 0.008436342 0.008342646 -0.000960057 -0.005447259 -0.000468295 0.000823108 0.005738683 -0.000488496 -0.005463875 0.002129439 0.002977488 -0.000694499 0.003116101 -0.004513125 0.003637037 -0.005094037 -0.001790854 0.005872781 0.002631946 0.000686955 -0.002785256 0.002136969 -0.005893094 -0.004997090 -0.002020921 0.002982390 0.004840612 0.002427119 0.002892647 -0.005333475 -0.003837901 0.000277136 0.002849915 -0.001467867 -0.006245208 -0.004453496 0.004685741 -0.001326849 0.005745729 -0.001064439 0.003069840 0.001642614 -0.002390268 -0.004903361 0.034716373 0.011687478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.973710832687 -424.973722731030 -0.000011898343 -424.973722265005 0.000000466025 -424.973722873029 -0.000000608023 -424.973722880612 -0.000000007584 -424.973722882910 -0.000000002298 -424.973722883031 -0.000000000121 -424.973722883038 -0.000000000007 -424.973722883 8 4.228496495239e+02 -2.008678173523e+03 6.524788452021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25710470. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 O O O O O O O O O O O O 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 -18.794101 -18.794048 -9.961607 -9.961593 -9.902957 -9.892773 -9.892770 -9.883481 -9.883456 -0.989278 -0.821806 -0.738438 -0.677615 -0.631374 -0.628702 -0.621138 -0.509327 -0.494364 -0.420860 -0.420309 -0.413486 -0.401276 -0.385461 -0.370806 -0.357822 -0.345177 -0.344366 -0.336871 -0.322348 -0.311089 -0.309104 -0.292477 -0.290445 -0.286024 -0.239146 -0.184990 -0.046588 0.056579 0.081229 0.083700 0.107303 0.110468 0.116742 0.118400 0.123694 0.124284 0.135121 0.143034 0.153748 0.168047 0.183246 0.186914 0.188154 0.195757 0.203508 0.214523 0.219367 0.230904 0.233004 0.264877 0.270004 0.290850 0.304252 0.314619 0.317237 0.326013 0.334544 0.355063 0.384603 0.387345 0.402383 0.403249 0.422054 0.437879 0.468945 0.497675 0.501878 0.581063 0.583608 0.634519 0.672829 0.720824 0.759598 0.819019 0.834275 0.875894 0.892021 0.928457 0.955437 0.978951 0.994917 1.003229 1.033716 1.067951 1.075446 1.082120 1.094244 1.131422 1.133957 1.142429 1.149896 1.185548 1.221652 1.280361 1.281783 1.315011 1.344037 1.720104 1.727519 22.439867 22.508399 22.624173 22.628372 22.652870 22.665783 22.667421 41.495973 41.520666 29.117913 29.117985 15.960245 15.961245 15.955574 15.955701 15.955779 15.955784 15.955805 2.449924 2.541349 1.564027 1.827454 1.384630 1.338250 1.375550 1.655383 1.564243 1.072430 1.295980 1.434425 1.199399 1.145985 1.117008 1.052252 1.047905 1.192905 1.453274 1.088601 1.459977 1.304272 1.570987 1.971706 1.544008 2.254178 2.582693 3.337507 1.756149 1.608427 1.321719 1.118629 1.876893 1.111869 1.169987 1.147898 1.085764 1.252186 0.897531 0.934437 1.218298 0.988305 1.016351 1.297966 1.177858 0.985279 1.017962 1.536351 1.100453 1.529455 1.440244 1.639718 1.218424 1.775755 1.322970 1.512538 1.072136 1.069560 2.413727 2.328441 2.626386 2.808639 2.756961 1.900578 2.004717 2.004483 2.119884 2.035791 1.908802 1.860588 1.901866 2.538717 2.323790 2.231429 2.606182 2.837874 3.005886 2.930879 2.900833 3.084452 3.068178 2.797156 3.056470 2.727111 2.640415 2.739279 2.662339 2.617940 2.587845 2.612551 2.666442 2.624687 2.696242 2.996024 2.879681 2.655052 2.912944 2.898516 5.365883 5.157136 57.422201 57.414919 57.381605 57.394894 57.398038 57.386678 57.383011 105.848542 105.837042 4.228496495239D+02 PT752.800S 2017-07-15T00:52:13.000+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 O O C C C C C C C H H H H H H H H H H H H H H -0.176504 -0.178495 0.352416 0.350518 -0.586334 -0.750447 -0.725958 -0.733045 -0.744029 0.236445 0.233531 0.233293 0.220944 0.233366 0.241282 0.204456 0.231139 0.229580 0.238291 0.207154 0.231022 0.232898 0.218479 0.00000 -9.89277 -9.89277 -9.88348 -9.88346 -0.98928 -0.82181 -0.73844 -0.67761 -0.63137 -0.62870 -0.62114 -0.50933 -0.49436 -0.42086 -0.42031 -0.41349 -0.40128 -0.38546 -0.37081 -0.35782 -0.34518 -0.34437 -0.33687 -0.32235 -0.31109 -0.30910 -0.29248 -0.29045 -0.28602 -0.23915 -0.18499 -0.04659 0.05658 0.08123 0.08370 0.10730 0.11047 0.11674 0.11840 0.12369 0.12428 0.13512 0.14303 0.15375 0.16805 0.18325 0.18691 0.18815 0.19576 0.20351 0.21452 0.21937 0.23090 0.23300 0.26488 0.27000 0.29085 0.30425 0.31462 0.31724 0.32601 0.33454 0.35506 0.38460 0.38735 0.40238 0.40325 0.42205 0.43788 0.46895 0.49767 0.50188 0.58106 0.58361 0.63452 0.67283 0.72082 0.75960 0.81902 0.83428 0.87589 0.89202 0.92846 0.95544 0.97895 0.99492 1.00323 1.03372 1.06795 1.07545 1.08212 1.09424 1.13142 1.13396 1.14243 1.14990 1.18555 1.22165 1.28036 1.28178 1.31501 1.34404 1.72010 1.72752 22.43987 22.50840 22.62417 22.62837 22.65287 22.66578 22.66742 41.49597 41.52067 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79410 -18.79405 -9.96161 -9.96159 -9.90296 -9.89277 -9.89277 -9.88348 -9.88346 -0.98928 -0.82181 -0.73844 -0.67761 -0.63137 -0.62870 -0.62114 -0.50933 -0.49436 -0.42086 -0.42031 -0.41349 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0.19143 -0.10664 -0.49508 0.00327 -0.10209 0.06739 0.44028 0.56909 0.00504 -0.36986 0.36144 -0.68616 -0.10274 -0.72225 0.83451 -0.23239 1.03309 -0.20641 -0.44248 -0.39469 -0.08058 -0.31866 -0.87805 -1.19296 -1.19050 0.99076 0.40381 0.23368 0.36208 0.50214 -0.13356 -0.01352 -0.06996 -0.07099 0.62831 0.02729 -0.16480 -0.05773 0.04341 -0.06176 0.08914 0.07493 -0.00617 -0.02447 -0.01491 -0.01799 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13282 0.85880 0.98832 0.95460 0.90630 1.22138 1.13275 0.24996 0.40174 0.35019 1.13282 0.85880 0.98835 0.95456 0.91049 1.23242 1.11748 0.25334 0.40497 0.34352 1.17458 0.81390 0.75606 0.44617 0.86414 0.89158 0.72080 -0.01392 -0.00886 0.00047 1.17458 0.81390 0.75605 0.44628 0.86645 0.89635 0.71373 -0.01290 -0.00839 -0.00115 1.17430 0.81410 0.72515 0.68467 0.83851 0.93757 0.89130 0.07326 0.23738 0.18506 1.17423 0.81428 0.72675 0.70554 0.90292 0.89126 0.92410 0.19596 0.17403 0.22834 1.17424 0.81429 0.72737 0.68726 0.91915 0.87418 0.92138 0.22611 0.15123 0.21803 1.17424 0.81429 0.72733 0.68721 0.91945 0.87378 0.92149 0.22693 0.15040 0.21807 1.17423 0.81428 0.72674 0.70562 0.90313 0.89037 0.92485 0.19635 0.17386 0.22814 0.51400 0.26234 0.51398 0.26217 0.50874 0.25825 0.50808 0.27823 0.50940 0.26035 0.50772 0.24880 0.50930 0.28762 0.50973 0.26454 0.50974 0.26472 0.50765 0.24848 0.50931 0.28768 0.50941 0.26038 0.50875 0.25823 0.50807 0.27817 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 O O C C C C C C C H H H H H H H H H H H H H H -0.196859 -0.196739 0.355070 0.355095 -0.561305 -0.737412 -0.713243 -0.713207 -0.737571 0.223657 0.223849 0.233008 0.213698 0.230245 0.243480 0.203090 0.225730 0.225536 0.243874 0.203007 0.230212 0.233023 0.213762 0.00000 -1.29844430e-02 3.93783901e-02 -1.34961583e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0330 0.1001 -3.4304 3.4320 -51.3972 -55.5057 -60.1177 -0.0267 -0.1056 0.0326 4.2763 0.1679 -4.4442 -0.0267 -0.1056 0.0326 -0.8457 -5.1264 5.1068 -0.2845 -1.6772 5.1849 -0.4938 -1.7256 3.1584 -0.7405 -982.3393 -406.4568 -266.2629 1.2188 3.6693 1.8975 -1.9651 2.7473 -1.7265 -241.6963 -202.6344 -111.3674 -1.1617 1.5207 -4.9846 0 -424.9737229 6.281E-9 3.62E-5 3.1793425,0.124794,-3.3041365,-0.0198308,-0.0785389,0.0242503 C01 [X(C7H14O2)] -0.0129844 0.0393784 -1.3496158 @ -0.000173063 -0.000099641 -0.000000601 0.000160375 0.000082968 -0.000051449 0.000063272 0.000045046 -0.000030210 -0.000035751 -0.000024795 0.000023506 -0.000017144 0.000001291 0.000038105 -0.000011723 -0.000002441 0.000011617 0.000006365 -0.000028687 0.000017827 -0.000016168 0.000025063 0.000004227 0.000013375 -0.000003252 -0.000006273 0.000013919 0.000009545 -0.000000791 -0.000004171 -0.000009713 -0.000004631 0.000004835 0.000000678 -0.000006412 0.000004433 0.000001144 0.000006058 -0.000001947 0.000000992 0.000000750 -0.000001373 -0.000001640 0.000000913 0.000003440 0.000004521 0.000011391 0.000001641 0.000015396 -0.000005090 -0.000004619 -0.000012863 -0.000008843 0.000001653 -0.000001870 -0.000001923 -0.000000482 -0.000003490 0.000007485 0.000000922 -0.000002740 0.000004965 -0.000002541 -0.000000859 -0.000011720 -0.000005250 0.000005347 0.000001098 116.0737 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000140922 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13294.inp" -scrdir="/scratch/" chk=000140922-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 000140922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000034 0.014570 0.004664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.497828e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 508.3759734425 118 272 118 36 36 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 23 23 23 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 0 116.0737 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529190 0.000000 1.510533 2.364794 0.000000 2.363771 1.510345 2.493300 0.000000 2.410049 2.409521 1.564213 1.564218 0.000000 2.406150 3.672938 1.537096 3.694466 2.604810 0.000000 2.484633 3.017509 1.539746 3.441773 2.578296 2.562310 0.000000 3.013454 2.484505 3.437669 1.539844 2.578511 4.187155 4.705327 0.000000 3.673212 2.406087 3.697655 1.537113 2.604995 5.047098 4.197551 2.562392 0.000000 3.054250 3.265835 2.214821 2.208099 1.104138 2.623027 3.425947 2.594006 3.285270 0.000000 3.263918 3.050160 2.208064 2.214622 1.104210 3.288035 2.592340 3.428137 2.623456 1.788156 0.000000 2.642578 4.099143 2.185024 4.465371 3.551847 1.104184 2.808354 4.955665 5.822296 3.698033 4.207937 0.000000 3.390515 4.496894 2.178933 4.301766 2.928047 1.104890 2.826358 4.875793 5.508292 2.784344 3.317036 1.788854 0.000000 2.647042 3.858090 2.188223 3.687237 2.809474 1.103714 3.519505 3.755361 5.153806 2.483703 3.692207 1.791591 1.794535 0.000000 2.703263 2.673044 2.178631 3.242675 2.797080 3.507744 1.103837 4.671780 3.652473 3.830677 2.651634 3.780157 3.854577 4.344043 0.000000 3.456755 3.928441 2.193161 4.032524 2.867642 2.888732 1.106072 5.310395 4.640128 3.553881 2.537543 3.256656 2.711572 3.888583 1.796441 0.000000 2.753550 3.571641 2.184498 4.288812 3.534646 2.767366 1.103992 5.435156 5.133340 4.300724 3.678952 2.558911 3.110047 3.784844 1.789565 1.794193 0.000000 3.572106 2.757073 4.288261 2.184834 3.535172 5.126601 5.439397 1.104039 2.764780 3.680082 4.301499 5.786372 5.894115 4.703846 5.243745 6.140617 6.110102 0.000000 2.665435 2.699691 3.237035 2.178546 2.800093 3.641075 4.667801 1.103875 3.507322 2.661258 3.835023 4.303219 4.441436 3.025807 4.839124 5.332405 5.234669 1.789605 0.000000 3.921894 3.456557 4.024480 2.193432 2.864912 4.623029 5.307593 1.106047 2.892449 2.532280 3.556487 5.524012 5.121110 4.100365 5.334115 5.730538 6.133953 1.794169 1.796318 0.000000 3.860452 2.647369 3.693283 2.188325 2.809501 5.158321 3.769689 3.519656 1.103708 3.688915 2.481658 5.865772 5.525070 5.488649 3.039616 4.122544 4.715164 3.783292 4.343719 3.891340 0.000000 4.097870 2.641765 4.467338 2.184542 3.551589 5.820479 4.965650 2.808024 1.104147 4.205774 3.697750 6.502913 6.404925 5.858841 4.316345 5.540615 5.791869 2.555913 3.777458 3.261752 1.791717 0.000000 4.496879 3.390426 4.304573 2.178984 2.928784 5.507279 4.885867 2.826181 1.104878 3.312927 2.788307 6.405466 5.821097 5.519237 4.451295 5.138666 5.901249 3.104984 3.855633 2.715722 1.794564 1.788915 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6115942 1.2359884 1.1381933 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= 3403 NPrTT= 16884 LenC2= 3339 LenP2D= 12030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.10D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.743936404915 -424.825903662844 -0.081967257928 -424.971606960130 -0.145703297286 -424.970653322591 0.000953637539 -424.973560632127 -0.002907309536 -424.973586295619 -0.000025663492 -424.973588764188 -0.000002468570 -424.973724433537 -0.000135669349 -424.973724549224 -0.000000115687 -424.973724511596 0.000000037628 -424.973724561281 -0.000000049685 -424.973724563994 -0.000000002713 -424.973724564172 -0.000000000178 -424.973724564193 -0.000000000021 -424.973724564183 0.000000000010 -424.973724564 15 4.228496567944e+02 -2.008678229209e+03 6.524788744076e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25710670. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25713291. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 9.12D+01 3.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 3.19D+01 1.31D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 3.15D-02 2.64D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 8.38D-06 3.69D-04. 30 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 2.49D-10 1.95D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 6.93D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 309 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.318 1.376 77.694 0.001 0.003 71.791 148.359 9.479 121.470 0.001 -0.014 129.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.100S 2017-07-15T00:54:52.000+02:00 -18.79410 -18.79405 -9.96161 -9.96159 -9.90296 -9.89277 -9.89277 -9.88348 -9.88345 -0.98928 -0.82181 -0.73844 -0.67762 -0.63137 -0.62870 -0.62114 -0.50933 -0.49436 -0.42086 -0.42031 -0.41349 -0.40128 -0.38546 -0.37080 -0.35782 -0.34518 -0.34437 -0.33687 -0.32235 -0.31109 -0.30910 -0.29248 -0.29045 -0.28602 -0.23915 -0.18499 -0.04659 0.05658 0.08123 0.08370 0.10731 0.11047 0.11674 0.11840 0.12370 0.12429 0.13512 0.14303 0.15375 0.16805 0.18325 0.18691 0.18816 0.19576 0.20351 0.21452 0.21937 0.23091 0.23300 0.26488 0.27000 0.29085 0.30425 0.31462 0.31724 0.32601 0.33454 0.35507 0.38460 0.38735 0.40238 0.40325 0.42206 0.43788 0.46895 0.49769 0.50189 0.58106 0.58361 0.63453 0.67283 0.72082 0.75960 0.81902 0.83428 0.87590 0.89202 0.92845 0.95544 0.97895 0.99492 1.00323 1.03371 1.06795 1.07545 1.08212 1.09424 1.13142 1.13396 1.14243 1.14990 1.18555 1.22165 1.28036 1.28178 1.31501 1.34404 1.72011 1.72752 22.43987 22.50840 22.62417 22.62837 22.65287 22.66578 22.66742 41.49597 41.52067 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 O O C C C C C C C H H H H H H H H H H H H H H -0.196868 -0.196743 0.355004 0.355146 -0.561268 -0.737380 -0.713235 -0.713212 -0.737582 0.223645 0.223840 0.233000 0.213694 0.230238 0.243481 0.203096 0.225734 0.225533 0.243870 0.203001 0.230217 0.233025 0.213764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.196868 -0.196743 0.355004 0.355146 -0.113783 -0.060448 -0.040925 -0.040807 -0.060577 0.00000 4.74915020e-04 1.73471434e-03 -1.35023213e+00 9.83177500e+01 1.37590096e+00 7.76944461e+01 5.83884716e-04 3.38932225e-03 7.17908221e+01 -0.0011 -0.0009 -0.0009 8.7006 19.5124 20.8539 56.0998 171.6925 184.4071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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