Gaussian 09 GINC-KIMIK2019 CBGUSER 000252361 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13702.inp" -scrdir="/scratch/" chk=000252361.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 4 7 9 3 5 8 10 11 12 6 13 14 6 15 16 17 18 19 20 21 22 23 24 1.542 1.5427 1.5334 1.1179 1.542 1.5427 1.5334 1.1179 1.1044 1.1053 1.5344 1.1048 1.1061 1.5344 1.1061 1.1048 1.1059 1.1068 1.0951 1.095 1.0952 1.0952 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 3 3 3 5 5 8 1 1 1 2 2 11 1 1 1 6 6 13 2 2 2 6 6 15 4 4 4 5 5 17 1 1 1 19 19 20 2 2 2 22 22 23 1 1 1 1 1 1 2 2 2 2 2 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 4 7 9 7 9 9 5 8 10 8 10 10 2 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.3148 110.6299 108.4351 110.6168 108.3679 108.398 110.3147 110.6298 108.4352 110.6167 108.3679 108.3981 111.0122 109.9522 109.9336 109.9521 109.9336 105.9331 111.0388 109.9915 109.8335 109.9999 109.7986 106.0575 111.0387 109.8334 109.9914 109.7986 110.0 106.0575 111.3744 109.815 109.8496 109.8151 109.8496 105.9951 111.3168 111.3449 111.7777 107.4083 107.3577 107.4038 111.7779 111.3448 111.3168 107.4038 107.3577 107.4083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 5 5 5 8 8 8 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 5 5 5 10 10 10 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 11 12 2 11 12 2 11 12 6 13 14 6 13 14 6 13 14 19 20 21 19 20 21 19 20 21 1 11 12 1 11 12 1 11 12 6 15 16 6 15 16 6 15 16 22 23 24 22 23 24 22 23 24 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 57.1107 179.003 -64.7456 179.8331 -58.2746 57.9767 -61.4178 60.4745 176.7259 -56.2541 -178.2512 65.3821 -178.984 59.0188 -57.3479 62.3156 -59.6816 -176.0483 58.8528 178.6741 -61.1975 -178.6008 -58.7796 61.3488 -59.9188 59.9025 -179.9691 -57.1108 -179.0031 64.7456 -179.8329 58.2747 -57.9766 61.4178 -60.4745 -176.7258 56.2542 -65.382 178.2514 178.984 57.3479 -59.0188 -62.3156 176.0483 59.6816 61.1997 -178.6719 -58.8507 -61.3465 58.782 178.6031 179.9715 -59.9001 59.9211 55.9921 177.8594 -65.9427 177.9843 -60.1484 56.0495 -65.6645 56.2028 172.4007 -55.9921 -177.8594 65.9426 65.6644 -56.2029 -172.4009 -177.9843 60.1484 -56.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3192 LenP2D= 11639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.91D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00324 0.00440 0.00451 0.00552 0.01791 0.01840 0.03495 0.03586 0.03650 0.04095 0.04388 0.04621 0.04772 0.04801 0.04805 0.05424 0.05431 0.05464 0.05509 0.05511 0.05582 0.05990 0.06837 0.08085 0.08171 0.08183 0.08291 0.08857 0.08861 0.12083 0.13979 0.14487 0.15803 0.16000 0.16000 0.16000 0.16000 0.16202 0.16424 0.17653 0.20210 0.26548 0.27154 0.27251 0.28213 0.28743 0.28786 0.29113 0.30469 0.31781 0.31951 0.32916 0.32994 0.33020 0.33066 0.33137 0.33154 0.33194 0.33606 0.34161 0.34213 0.34234 0.34234 0.34243 0.34900 RFO step: Lambda=-1.01900072D-06. 1 2 0.00095032 0.00000067 0.00000059 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D65 D66 D67 D68 D69 D70 D71 D72 2.92966 2.93041 2.91701 2.10285 2.92966 2.93041 2.91701 2.10285 2.09662 2.10211 2.92231 2.09511 2.10021 2.92230 2.10021 2.09511 2.09385 2.09819 2.09166 2.09159 2.09354 2.09354 2.09159 2.09166 1.92158 1.94577 1.87867 1.94700 1.87747 1.89046 1.92158 1.94576 1.87867 1.94701 1.87747 1.89046 1.96878 1.91504 1.90055 1.91505 1.90055 1.86060 1.95354 1.91641 1.89672 1.92409 1.90778 1.86284 1.95353 1.89672 1.91641 1.90778 1.92410 1.86284 1.94194 1.92229 1.90699 1.92229 1.90699 1.86149 1.94330 1.94323 1.93258 1.88255 1.87955 1.87994 1.93258 1.94323 1.94330 1.87995 1.87954 1.88255 0.96526 3.10609 -1.14673 3.13583 -1.00653 1.02384 -1.07643 1.06439 3.09477 -0.95452 -3.09740 1.15414 -3.12437 1.01593 -1.01571 1.08792 -1.05496 -3.08660 1.01541 3.11697 -1.07518 -3.11158 -1.01001 1.08102 -1.04846 1.05311 -3.13904 -0.96527 -3.10609 1.14672 -3.13584 1.00653 -1.02385 1.07643 -1.06440 -3.09477 0.95452 -1.15414 3.09740 3.12438 1.01571 -1.01593 -1.08792 3.08660 1.05496 1.07518 -3.11696 -1.01540 -1.08102 1.01002 3.11158 3.13904 -1.05310 1.04846 0.96380 3.10056 -1.14334 3.10231 -1.04411 0.99517 -1.13843 0.99833 3.03761 -0.96380 -3.10056 1.14334 1.13843 -0.99833 -3.03761 -3.10231 1.04411 -0.99517 0.00003 0.00003 0.00008 -0.00003 0.00003 0.00003 0.00008 -0.00003 -0.00008 -0.00011 0.00008 -0.00011 -0.00012 0.00008 -0.00012 -0.00011 -0.00014 -0.00015 -0.00024 -0.00021 -0.00024 -0.00024 -0.00021 -0.00024 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00007 0.00001 0.00012 -0.00005 0.00007 0.00001 0.00012 -0.00005 0.00000 -0.00007 0.00005 0.00001 -0.00005 0.00005 -0.00005 0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00006 0.00014 -0.00009 0.00008 -0.00011 -0.00009 0.00006 0.00014 -0.00009 0.00008 -0.00011 -0.00009 0.00008 0.00001 -0.00002 0.00001 -0.00002 -0.00007 0.00010 -0.00001 -0.00004 0.00002 0.00001 -0.00010 0.00010 -0.00004 -0.00001 0.00001 0.00002 -0.00010 0.00007 0.00006 -0.00003 0.00006 -0.00003 -0.00015 0.00008 0.00011 -0.00001 -0.00009 -0.00005 -0.00006 -0.00001 0.00011 0.00008 -0.00006 -0.00005 -0.00009 -0.00020 -0.00012 -0.00021 0.00005 0.00013 0.00003 -0.00004 0.00004 -0.00006 0.00022 0.00013 0.00027 -0.00006 -0.00015 -0.00001 0.00007 -0.00002 0.00012 -0.00015 -0.00013 -0.00013 0.00009 0.00011 0.00011 -0.00006 -0.00004 -0.00004 0.00020 0.00012 0.00021 -0.00005 -0.00013 -0.00003 0.00004 -0.00004 0.00006 -0.00022 -0.00027 -0.00013 0.00006 0.00001 0.00015 -0.00007 -0.00012 0.00002 0.00013 0.00013 0.00015 -0.00011 -0.00011 -0.00009 0.00004 0.00004 0.00006 -0.00024 -0.00007 -0.00024 -0.00017 0.00000 -0.00017 -0.00027 -0.00010 -0.00026 0.00024 0.00007 0.00024 0.00027 0.00010 0.00026 0.00017 0.00000 0.00017 0.00004 0.00009 0.00005 0.00000 0.00004 0.00009 0.00005 0.00000 -0.00023 -0.00021 0.00014 -0.00035 -0.00027 0.00014 -0.00027 -0.00035 -0.00049 -0.00039 -0.00070 -0.00062 -0.00061 -0.00061 -0.00062 -0.00070 0.00003 -0.00019 0.00026 0.00009 -0.00037 0.00018 0.00003 -0.00019 0.00026 0.00009 -0.00037 0.00019 0.00055 0.00018 -0.00045 0.00018 -0.00045 -0.00004 -0.00026 0.00041 -0.00048 0.00012 -0.00040 0.00064 -0.00026 -0.00047 0.00041 -0.00040 0.00012 0.00064 -0.00024 -0.00007 -0.00034 -0.00007 -0.00034 0.00112 -0.00008 0.00019 -0.00036 0.00045 -0.00009 -0.00009 -0.00036 0.00019 -0.00008 -0.00009 -0.00009 0.00045 -0.00093 -0.00019 -0.00040 -0.00093 -0.00019 -0.00040 -0.00066 0.00009 -0.00012 0.00002 -0.00024 -0.00096 0.00019 -0.00007 -0.00080 0.00014 -0.00012 -0.00084 0.00030 0.00095 0.00072 0.00027 0.00091 0.00068 -0.00002 0.00063 0.00040 0.00093 0.00019 0.00040 0.00093 0.00019 0.00040 0.00066 -0.00009 0.00012 -0.00002 0.00096 0.00024 -0.00019 0.00080 0.00007 -0.00014 0.00084 0.00012 -0.00073 -0.00096 -0.00031 -0.00069 -0.00092 -0.00028 -0.00041 -0.00064 0.00001 0.00117 0.00086 0.00198 0.00159 0.00129 0.00240 0.00220 0.00190 0.00301 -0.00117 -0.00086 -0.00197 -0.00220 -0.00189 -0.00301 -0.00159 -0.00129 -0.00240 0.00011 0.00010 0.00017 -0.00005 0.00011 0.00010 0.00017 -0.00005 -0.00023 -0.00028 0.00018 -0.00034 -0.00032 0.00018 -0.00032 -0.00034 -0.00044 -0.00042 -0.00070 -0.00062 -0.00066 -0.00066 -0.00062 -0.00070 0.00009 -0.00005 0.00016 0.00017 -0.00048 0.00009 0.00009 -0.00005 0.00016 0.00017 -0.00048 0.00009 0.00063 0.00019 -0.00047 0.00019 -0.00047 -0.00012 -0.00016 0.00040 -0.00051 0.00014 -0.00039 0.00054 -0.00016 -0.00051 0.00040 -0.00039 0.00014 0.00054 -0.00017 -0.00001 -0.00037 -0.00001 -0.00037 0.00097 0.00000 0.00030 -0.00037 0.00036 -0.00015 -0.00015 -0.00037 0.00030 0.00000 -0.00015 -0.00015 0.00037 -0.00113 -0.00031 -0.00061 -0.00088 -0.00006 -0.00037 -0.00070 0.00012 -0.00018 0.00024 -0.00011 -0.00069 0.00012 -0.00022 -0.00081 0.00021 -0.00014 -0.00072 0.00016 0.00082 0.00059 0.00035 0.00102 0.00079 -0.00007 0.00059 0.00036 0.00113 0.00030 0.00061 0.00088 0.00006 0.00037 0.00070 -0.00012 0.00018 -0.00024 0.00069 0.00011 -0.00013 0.00081 0.00022 -0.00021 0.00072 0.00014 -0.00060 -0.00083 -0.00016 -0.00080 -0.00103 -0.00036 -0.00037 -0.00060 0.00006 0.00092 0.00079 0.00174 0.00142 0.00129 0.00224 0.00193 0.00180 0.00275 -0.00092 -0.00079 -0.00174 -0.00193 -0.00180 -0.00274 -0.00142 -0.00129 -0.00223 2.92977 2.93051 2.91718 2.10280 2.92977 2.93051 2.91718 2.10280 2.09639 2.10183 2.92249 2.09477 2.09989 2.92249 2.09989 2.09477 2.09341 2.09777 2.09097 2.09097 2.09288 2.09288 2.09097 2.09097 1.92167 1.94571 1.87884 1.94717 1.87699 1.89056 1.92167 1.94571 1.87884 1.94718 1.87699 1.89056 1.96942 1.91523 1.90008 1.91523 1.90008 1.86049 1.95337 1.91681 1.89621 1.92423 1.90739 1.86339 1.95337 1.89621 1.91681 1.90739 1.92423 1.86339 1.94177 1.92228 1.90662 1.92228 1.90662 1.86245 1.94330 1.94353 1.93221 1.88291 1.87940 1.87980 1.93221 1.94353 1.94329 1.87980 1.87940 1.88291 0.96414 3.10578 -1.14733 3.13495 -1.00660 1.02348 -1.07713 1.06452 3.09459 -0.95428 -3.09751 1.15345 -3.12425 1.01571 -1.01652 1.08813 -1.05510 -3.08732 1.01556 3.11779 -1.07459 -3.11122 -1.00899 1.08181 -1.04853 1.05370 -3.13868 -0.96414 -3.10578 1.14733 -3.13496 1.00659 -1.02348 1.07712 -1.06452 -3.09459 0.95428 -1.15345 3.09751 3.12425 1.01652 -1.01571 -1.08813 3.08732 1.05510 1.07458 -3.11780 -1.01557 -1.08182 1.00898 3.11122 3.13867 -1.05371 1.04853 0.96473 3.10135 -1.14160 3.10374 -1.04282 0.99741 -1.13650 1.00012 3.04036 -0.96473 -3.10135 1.14160 1.13650 -1.00012 -3.04036 -3.10373 1.04283 -0.99741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000060 0.004020 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234148e-06 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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 4 7 9 3 5 8 10 11 12 6 13 14 6 15 16 17 18 19 20 21 22 23 24 1.5503 1.5507 1.5436 1.1128 1.5503 1.5507 1.5436 1.1128 1.1095 1.1124 1.5464 1.1087 1.1114 1.5464 1.1114 1.1087 1.108 1.1103 1.1069 1.1068 1.1079 1.1079 1.1068 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 3 3 3 4 4 7 3 3 3 5 5 8 1 1 1 2 2 11 1 1 1 6 6 13 2 2 2 6 6 15 4 4 4 5 5 17 1 1 1 19 19 20 2 2 2 22 22 23 1 1 1 1 1 1 2 2 2 2 2 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 4 7 9 7 9 9 5 8 10 8 10 10 2 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.0982 111.4843 107.6401 111.5552 107.5712 108.3156 110.0983 111.4841 107.6401 111.5555 107.5711 108.3156 112.8031 109.724 108.8935 109.724 108.8936 106.6046 111.9294 109.8024 108.6741 110.2425 109.3077 106.7331 111.9292 108.6741 109.8024 109.3078 110.2426 106.733 111.2647 110.1389 109.2627 110.1388 109.2627 106.6554 111.3428 111.3386 110.7287 107.862 107.69 107.7129 110.7288 111.3386 111.3427 107.713 107.69 107.8621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 5 5 5 8 8 8 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 5 5 5 10 10 10 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 11 12 2 11 12 2 11 12 6 13 14 6 13 14 6 13 14 19 20 21 19 20 21 19 20 21 1 11 12 1 11 12 1 11 12 6 15 16 6 15 16 6 15 16 22 23 24 22 23 24 22 23 24 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 55.3055 177.9656 -65.7026 179.6699 -57.67 58.6618 -61.6749 60.9852 177.3171 -54.69 -177.4679 66.1274 -179.0135 58.2086 -58.1961 62.3332 -60.4447 -176.8493 58.1785 178.5893 -61.6031 -178.2803 -57.8695 61.9381 -60.0722 60.3385 -179.8538 -55.3056 -177.9657 65.7024 -179.6703 57.6696 -58.6622 61.6746 -60.9855 -177.3173 54.6901 -66.1274 177.468 179.0136 58.1961 -58.2086 -62.3331 176.8494 60.4448 61.6033 -178.5889 -58.1782 -61.9381 57.8697 178.2804 179.8539 -60.3383 60.0724 55.2219 177.6491 -65.5085 177.7495 -59.8233 57.0192 -65.2273 57.1999 174.0423 -55.2219 -177.6491 65.5085 65.2273 -57.1999 -174.0423 -177.7495 59.8234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.541738 0.000000 1.541968 1.541968 0.000000 1.542736 2.970319 2.531693 0.000000 2.970319 1.542738 2.531693 2.534784 0.000000 2.536563 2.536563 2.958463 1.534425 1.534424 0.000000 1.533391 3.899564 2.528849 2.529282 4.383767 3.893117 0.000000 3.899563 1.533390 2.528848 4.383765 2.529281 3.893115 5.057685 0.000000 1.117865 2.780378 2.171973 2.171760 3.343605 2.783333 2.164006 4.192723 0.000000 2.780379 1.117864 2.171973 3.343605 2.171760 2.783332 4.192724 2.164005 2.549785 0.000000 2.181632 2.181631 1.104381 3.492611 3.492612 3.965591 2.759960 2.759960 2.506130 2.506131 0.000000 2.182084 2.182083 1.105303 2.813221 2.813220 3.372594 2.757657 2.757654 3.093220 3.093219 1.763956 0.000000 2.183143 3.970983 3.493036 1.104825 3.491866 2.175943 2.767159 5.436055 2.501329 4.158614 4.336910 3.821425 0.000000 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0.51686 0.28569 0.51454 0.29521 0.51454 0.29521 0.51687 0.28568 0.51625 0.28815 0.51497 0.28765 0.51589 0.26815 0.51600 0.26777 0.51518 0.27204 0.51518 0.27204 0.51600 0.26777 0.51589 0.26815 0.0000 0.0768 0.0995 0.1257 -53.7462 -52.9140 -51.5980 -0.0001 0.0000 -0.1807 -0.9935 -0.1613 1.1548 -0.0001 0.0000 -0.1807 -0.0006 2.6219 1.0387 0.0012 5.0697 2.9331 0.0002 1.1868 2.0459 0.0001 -960.9211 -520.0447 -122.4749 -0.0245 0.0052 -0.0271 -8.9320 0.0052 0.6937 -250.5300 -180.4884 -109.3075 0.6638 0.0029 -0.0082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.582618 0.000000 1.550310 1.550311 0.000000 1.550708 2.999653 2.541729 0.000000 2.999657 1.550708 2.541732 2.552926 0.000000 2.566567 2.566564 2.973878 1.546418 1.546417 0.000000 1.543617 3.948471 2.557172 2.558579 4.427432 3.937300 0.000000 3.948469 1.543617 2.557170 4.427431 2.558584 3.937301 5.114058 0.000000 1.112781 2.814396 2.165020 2.164455 3.360147 2.800393 2.168092 4.234767 0.000000 2.814394 1.112781 2.165022 3.360141 2.164453 2.800386 4.234771 2.168091 2.587505 0.000000 2.189840 2.189841 1.109481 3.505895 3.505897 3.985032 2.783870 2.783864 2.501480 2.501484 0.000000 2.181221 2.181222 1.112390 2.817309 2.817311 3.381137 2.779969 2.779969 3.084515 3.084516 1.781497 0.000000 2.190607 4.007262 3.505573 1.108684 3.515555 2.192485 2.790784 5.484903 2.497915 4.185720 4.351420 3.828441 0.000000 2.177956 3.409099 2.817375 1.111381 2.834530 2.182451 2.774076 4.616943 3.081116 4.047807 3.825577 2.636459 1.781534 0.000000 3.409103 2.177957 2.817378 2.834531 1.111381 2.182452 4.616944 2.774084 4.047813 3.081115 3.825580 2.636462 3.845170 2.663373 0.000000 4.007266 2.190607 3.505575 3.515556 1.108684 2.192486 5.484906 2.790789 4.185727 2.497913 4.351422 3.828442 4.359685 3.845170 1.781534 0.000000 3.525206 3.525204 3.977336 2.190660 2.190659 1.108019 4.743081 4.743084 3.813074 3.813067 5.031309 4.203041 2.533648 2.503779 2.503778 2.533649 0.000000 2.850804 2.850801 3.394338 2.181075 2.181075 1.110315 4.269504 4.269503 2.629845 2.629837 4.229587 4.071805 2.503330 3.095944 3.095944 2.503331 1.779248 0.000000 2.202623 4.262938 2.810163 3.527973 5.061081 4.761390 1.106860 5.253884 2.522783 4.439678 2.579200 3.126432 3.803858 3.800385 5.308537 6.079186 5.667192 4.974471 0.000000 2.202544 4.776212 3.526826 2.809284 5.064247 4.257406 1.106824 6.065570 2.524442 4.936375 3.799497 3.804384 2.584774 3.115567 5.313134 6.082830 4.934764 4.471208 1.789340 0.000000 2.195598 4.268159 2.828534 2.832850 4.611676 4.258936 1.107853 5.268294 3.098697 4.798313 3.158338 2.593678 3.171521 2.591212 4.530983 5.716036 4.932896 4.829241 1.788213 1.788445 0.000000 4.268160 2.195599 2.828533 4.611678 2.832856 4.258940 5.268296 1.107853 4.798312 3.098697 3.158333 2.593680 5.716038 4.530987 2.591222 3.171526 4.932903 4.829243 5.472940 6.266835 5.187190 0.000000 4.776211 2.202543 3.526824 5.064248 2.809291 4.257410 6.065571 1.106824 4.936373 2.524439 3.799490 3.804386 6.082830 5.313136 3.115577 2.584783 4.934771 4.471209 6.250856 6.954571 6.266834 1.788445 0.000000 4.262928 2.202622 2.810155 5.061073 3.527976 4.761386 5.253878 1.106860 4.439666 2.522782 2.579187 3.126429 6.079177 5.308531 3.800391 3.803863 5.667191 4.974465 5.157964 6.250850 5.472934 1.788212 1.789340 0.000000 2.8727755 1.5647061 1.0968572 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3189 LenP2D= 11618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.99D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.742935610923 -313.817644273880 -0.074708662957 -314.004925568110 -0.187281294230 -314.005986239489 -0.001060671380 -314.007371972460 -0.001385732970 -314.007384680146 -0.000012707687 -314.007385164824 -0.000000484678 -314.007190842786 0.000194322039 -314.007191253864 -0.000000411078 -314.007191256050 -0.000000002187 -314.007191268325 -0.000000012275 -314.007191268795 -0.000000000470 -314.007191268809 -0.000000000014 -314.007191268810 -0.000000000001 -314.007191269 14 3.124095547692e+02 -1.539882927946e+03 5.072439559455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21073526. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11753494e-06 3.02145902e-02 3.91298420e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005314747 -0.003063888 -0.002585968 0.005315611 -0.003061006 -0.002587777 -0.000000293 0.002605443 0.007144768 -0.001216928 0.001677812 0.004242662 0.001215552 0.001677467 0.004242219 -0.000001363 0.009558227 -0.002495115 -0.001484348 -0.000565124 0.003922412 0.001485679 -0.000565136 0.003923180 0.000936062 0.000355384 -0.003703785 -0.000936277 0.000355192 -0.003702843 0.000000241 -0.002642380 0.002109364 -0.000000330 0.001704735 -0.003748192 -0.002249662 0.000681856 0.001335656 0.000956531 -0.001856143 -0.002722756 -0.000956210 -0.001856266 -0.002721968 0.002250528 0.000683225 0.001335908 -0.000000178 0.001928171 -0.000566590 0.000000179 -0.001199909 0.001936388 -0.000077539 -0.007181790 0.002877680 -0.006466663 0.003724582 0.002187698 0.001158576 0.000247765 -0.007743827 -0.001158827 0.000247604 -0.007743943 0.006465155 0.003725704 0.002187412 0.000079250 -0.007181525 0.002877417 0.009558227 0.003318930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -314.009141964866 -314.009175491616 -0.000033526750 -314.009175334677 0.000000156939 -314.009060214069 0.000115120608 -314.009060534438 -0.000000320368 -314.009060531313 0.000000003124 -314.009060549352 -0.000000018039 -314.009060549604 -0.000000000252 -314.009060549611 -0.000000000006 -314.009060549608 0.000000000002 -314.009060550 10 3.121603427287e+02 -1.533806754251e+03 5.043554466256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21072569. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -9.890138 -9.890130 -9.881962 -9.879921 -9.879910 -9.878140 -9.874032 -9.874028 -0.748114 -0.689136 -0.668201 -0.599655 -0.594645 -0.526637 -0.501277 -0.483613 -0.407970 -0.395840 -0.384215 -0.368383 -0.367902 -0.335516 -0.328950 -0.326742 -0.312447 -0.309059 -0.284359 -0.282705 -0.272874 -0.261529 -0.246680 -0.243718 0.091001 0.093962 0.096795 0.115433 0.128690 0.131531 0.139311 0.140095 0.145682 0.172120 0.174977 0.179893 0.185432 0.187619 0.191520 0.193322 0.195151 0.206682 0.207598 0.226997 0.245190 0.249017 0.260276 0.263823 0.281675 0.288967 0.300038 0.303527 0.329895 0.331683 0.348204 0.359507 0.377487 0.378480 0.393139 0.412219 0.420640 0.424825 0.457948 0.486873 0.511369 0.523858 0.527709 0.536091 0.565191 0.599696 0.740037 0.778513 0.812275 0.847004 0.896882 0.945066 0.974300 1.002936 1.005883 1.034053 1.053236 1.067041 1.077541 1.078097 1.111087 1.130228 1.172452 1.185356 1.189960 1.197603 1.205716 1.224444 1.272667 1.400360 1.437994 1.470062 22.465903 22.584039 22.602297 22.656099 22.658375 22.682681 22.697270 22.702694 15.958942 15.959950 15.958331 15.957567 15.958491 15.957505 15.956781 15.957198 1.288996 1.364913 1.378804 1.372407 1.403801 1.346426 1.378928 1.039054 0.941144 0.920208 0.943801 1.149823 1.020014 1.009184 1.064257 1.065685 1.154870 1.206414 1.269699 1.124137 1.150283 1.065862 1.408192 1.348505 0.988855 1.016944 1.052831 0.993549 1.075551 0.985412 1.015759 1.034190 1.120526 1.385434 0.843539 0.949079 1.158025 1.167035 1.132612 1.316260 1.184801 1.163666 1.222310 1.092530 1.426065 1.457156 1.214915 1.536892 1.299228 1.472270 1.337775 1.422159 1.603297 1.554450 1.605728 1.480201 1.617261 1.360608 1.359379 1.635039 2.047519 2.153124 2.292365 2.449593 2.642908 2.045265 1.966242 2.165281 2.099000 2.094201 1.885504 2.038570 1.857369 3.043934 3.134585 3.146220 3.057617 3.109202 3.050818 2.957557 2.933381 2.741784 2.655941 2.708875 2.623347 2.591561 2.690744 2.699870 2.617591 2.666366 2.584787 2.633372 2.569425 2.690552 2.930301 2.914758 57.419711 57.413600 57.413557 57.398937 57.397222 57.359751 57.385968 57.386357 3.121603427287D+02 PT263.300S Wed Feb 7 20:14:22 2018 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 C C C C C C C C H H H H H H H H H H H H H H H H 0.005006 0.005005 -0.454290 -0.419175 -0.419174 -0.420374 -0.765593 -0.765592 0.195605 0.195607 0.195081 0.189563 0.197450 0.190250 0.190250 0.197451 0.195594 0.197381 0.215962 0.216234 0.212782 0.212782 0.216234 0.215962 0.00000 -9.87814 -9.87403 -9.87403 -0.74811 -0.68914 -0.66820 -0.59966 -0.59465 -0.52664 -0.50128 -0.48361 -0.40797 -0.39584 -0.38421 -0.36838 -0.36790 -0.33552 -0.32895 -0.32674 -0.31245 -0.30906 -0.28436 -0.28270 -0.27287 -0.26153 -0.24668 -0.24372 0.09100 0.09396 0.09679 0.11543 0.12869 0.13153 0.13931 0.14009 0.14568 0.17212 0.17498 0.17989 0.18543 0.18762 0.19152 0.19332 0.19515 0.20668 0.20760 0.22700 0.24519 0.24902 0.26028 0.26382 0.28167 0.28897 0.30004 0.30353 0.32990 0.33168 0.34820 0.35951 0.37749 0.37848 0.39314 0.41222 0.42064 0.42483 0.45795 0.48687 0.51137 0.52386 0.52771 0.53609 0.56519 0.59970 0.74004 0.77851 0.81228 0.84700 0.89688 0.94507 0.97430 1.00294 1.00588 1.03405 1.05324 1.06704 1.07754 1.07810 1.11109 1.13023 1.17245 1.18536 1.18996 1.19760 1.20572 1.22444 1.27267 1.40036 1.43799 1.47006 22.46590 22.58404 22.60230 22.65610 22.65837 22.68268 22.69727 22.70269 1 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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 H 1S|2S|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|24 H 1S|2S 1.17435 0.81416 0.72424 0.53761 0.85638 0.85599 0.89435 -0.00448 0.01240 0.13554 1.17435 0.81416 0.72424 0.53761 0.85638 0.85599 0.89435 -0.00448 0.01240 0.13554 1.17433 0.81417 0.72311 0.63614 0.86211 0.88874 0.89903 0.06503 0.17503 0.20082 1.17432 0.81423 0.72356 0.62540 0.88386 0.86802 0.89821 0.13650 0.09884 0.18669 1.17432 0.81423 0.72356 0.62540 0.88386 0.86803 0.89820 0.13648 0.09886 0.18669 1.17430 0.81423 0.72251 0.62774 0.85427 0.89372 0.90439 0.06125 0.16215 0.19730 1.17427 0.81429 0.72430 0.71048 0.88639 0.90471 0.90914 0.17792 0.21669 0.22856 1.17427 0.81429 0.72430 0.71048 0.88639 0.90472 0.90914 0.17791 0.21671 0.22856 0.51610 0.29158 0.51610 0.29158 0.51492 0.29379 0.51162 0.30811 0.51516 0.28988 0.51249 0.30368 0.51249 0.30368 0.51516 0.28988 0.51477 0.29088 0.51344 0.29380 0.51098 0.27682 0.51106 0.27674 0.51017 0.28259 0.51017 0.28259 0.51106 0.27674 0.51098 0.27682 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.000537 -0.000536 -0.438497 -0.409621 -0.409622 -0.411855 -0.746752 -0.746753 0.192317 0.192317 0.191291 0.180266 0.194963 0.183828 0.183828 0.194963 0.194355 0.192761 0.212198 0.212201 0.207243 0.207243 0.212201 0.212198 0.00000 -3.54297456e-06 3.17234340e-02 5.32592570e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0806 0.1354 0.1576 -53.6844 -52.9535 -51.8181 -0.0001 0.0000 -0.2184 -0.8657 -0.1348 1.0005 -0.0001 0.0000 -0.2184 -0.0006 2.7399 0.9533 0.0012 4.9350 3.3069 0.0001 1.1208 2.2743 0.0001 -979.4912 -526.8745 -122.8687 -0.0249 0.0050 -0.0280 -9.8977 0.0052 0.6374 -255.4295 -184.6439 -111.0654 0.3823 0.0030 -0.0086 0 -314.0090605 5.565E-9 1.202E-4 -0.6436378,-0.1002346,0.7438724,-0.0000623,0.0000366,-0.1624018 C01 [X(C8H16)] -0.0000035 0.0317234 0.0532593 @ 0.000020551 -0.000072537 -0.000104824 -0.000020455 -0.000072171 -0.000104869 0.000000005 -0.000080071 0.000042287 -0.000260445 0.000117839 -0.000002847 0.000260421 0.000117794 -0.000002776 -0.000000124 0.000348397 0.000098116 -0.000288189 -0.000177769 0.000004633 0.000288289 -0.000177742 0.000004650 -0.000002822 0.000042235 -0.000033439 0.000002769 0.000042248 -0.000033419 0.000000048 0.000058495 -0.000057368 0.000000019 0.000036059 0.000104803 0.000104412 -0.000039376 -0.000022489 0.000070790 -0.000047834 0.000119292 -0.000070805 -0.000047735 0.000119296 -0.000104476 -0.000039317 -0.000022486 -0.000000058 -0.000147022 0.000011097 -0.000000006 -0.000135644 -0.000131519 0.000021288 0.000209567 -0.000120599 0.000163058 -0.000099646 -0.000105669 0.000022216 0.000026976 0.000232204 -0.000022204 0.000027043 0.000232194 -0.000163010 -0.000099499 -0.000105707 -0.000021272 0.000209709 -0.000120562 96.0856 AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000252361 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14049.inp" -scrdir="/scratch/" chk=000252361-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000120 0.004543 0.001601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.518671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 403.2819126721 112 256 112 32 32 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 24 24 24 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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.582618 0.000000 1.550309 1.550310 0.000000 1.550708 2.999653 2.541729 0.000000 2.999656 1.550707 2.541731 2.552926 0.000000 2.566567 2.566564 2.973878 1.546418 1.546417 0.000000 1.543617 3.948471 2.557173 2.558579 4.427432 3.937301 0.000000 3.948468 1.543618 2.557169 4.427431 2.558584 3.937302 5.114058 0.000000 1.112781 2.814395 2.165020 2.164455 3.360147 2.800393 2.168092 4.234767 0.000000 2.814394 1.112782 2.165021 3.360140 2.164452 2.800386 4.234771 2.168092 2.587504 0.000000 2.189839 2.189841 1.109481 3.505895 3.505897 3.985032 2.783870 2.783863 2.501479 2.501484 0.000000 2.181220 2.181222 1.112389 2.817309 2.817311 3.381137 2.779969 2.779969 3.084514 3.084516 1.781496 0.000000 2.190607 4.007261 3.505573 1.108683 3.515555 2.192485 2.790785 5.484903 2.497916 4.185719 4.351420 3.828440 0.000000 2.177956 3.409099 2.817375 1.111381 2.834530 2.182451 2.774076 4.616943 3.081116 4.047806 3.825577 2.636459 1.781534 0.000000 3.409103 2.177957 2.817377 2.834531 1.111382 2.182452 4.616943 2.774084 4.047813 3.081115 3.825580 2.636462 3.845170 2.663373 0.000000 4.007265 2.190607 3.505575 3.515556 1.108684 2.192486 5.484906 2.790790 4.185727 2.497914 4.351422 3.828442 4.359685 3.845169 1.781534 0.000000 3.525206 3.525203 3.977336 2.190660 2.190659 1.108018 4.743081 4.743084 3.813074 3.813066 5.031309 4.203040 2.533648 2.503779 2.503778 2.533647 0.000000 2.850805 2.850801 3.394338 2.181075 2.181075 1.110314 4.269504 4.269503 2.629845 2.629837 4.229587 4.071805 2.503330 3.095943 3.095944 2.503331 1.779247 0.000000 2.202624 4.262938 2.810164 3.527973 5.061081 4.761390 1.106860 5.253884 2.522782 4.439677 2.579199 3.126433 3.803859 3.800386 5.308537 6.079186 5.667193 4.974471 0.000000 2.202544 4.776213 3.526827 2.809284 5.064247 4.257406 1.106825 6.065570 2.524443 4.936375 3.799497 3.804384 2.584775 3.115567 5.313134 6.082831 4.934764 4.471209 1.789341 0.000000 2.195599 4.268160 2.828535 2.832850 4.611676 4.258937 1.107853 5.268294 3.098697 4.798313 3.158339 2.593678 3.171521 2.591212 4.530983 5.716036 4.932897 4.829241 1.788214 1.788445 0.000000 4.268159 2.195599 2.828532 4.611678 2.832856 4.258941 5.268295 1.107853 4.798311 3.098697 3.158332 2.593679 5.716038 4.530987 2.591222 3.171526 4.932902 4.829243 5.472940 6.266835 5.187190 0.000000 4.776211 2.202544 3.526824 5.064249 2.809292 4.257410 6.065571 1.106825 4.936373 2.524440 3.799490 3.804386 6.082831 5.313137 3.115578 2.584784 4.934771 4.471210 6.250856 6.954572 6.266835 1.788446 0.000000 4.262927 2.202622 2.810155 5.061073 3.527975 4.761386 5.253878 1.106859 4.439665 2.522782 2.579187 3.126428 6.079177 5.308530 3.800390 3.803863 5.667190 4.974465 5.157963 6.250850 5.472934 1.788211 1.789340 0.000000 C8H16 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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.8727753 1.5647063 1.0968572 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= 3240 NPrTT= 15792 LenC2= 3189 LenP2D= 11618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.99D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.756850687380 -313.828186065762 -0.071335378382 -314.007046085269 -0.178860019508 -314.007807539223 -0.000761453953 -314.009166151966 -0.001358612743 -314.009178106674 -0.000011954709 -314.009178540515 -0.000000433840 -314.009058157826 0.000120382689 -314.009058505623 -0.000000347797 -314.009058505943 -0.000000000321 -314.009058520027 -0.000000014084 -314.009058520444 -0.000000000417 -314.009058520459 -0.000000000015 -314.009058520459 -0.000000000001 -314.009058520 14 3.121603591367e+02 -1.533806788505e+03 5.043554581762e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21072761. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21077522. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 6.91D+01 3.39D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 2.17D+00 3.69D-01. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 3.87D-03 9.89D-03. 72 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 5.00D-07 9.22D-05. 26 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 9.13D-12 4.52D-07. 3 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 7.96D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 317 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.409 0.000 85.180 0.000 -0.081 71.982 128.620 0.000 127.874 0.000 -0.091 128.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626S Wed Feb 7 20:17:05 2018 -9.89014 -9.89013 -9.88196 -9.87992 -9.87991 -9.87814 -9.87403 -9.87403 -0.74811 -0.68914 -0.66820 -0.59965 -0.59465 -0.52664 -0.50128 -0.48361 -0.40797 -0.39584 -0.38421 -0.36838 -0.36790 -0.33552 -0.32895 -0.32674 -0.31245 -0.30906 -0.28436 -0.28271 -0.27287 -0.26153 -0.24668 -0.24372 0.09100 0.09396 0.09680 0.11543 0.12869 0.13153 0.13931 0.14010 0.14568 0.17212 0.17498 0.17989 0.18543 0.18762 0.19152 0.19332 0.19515 0.20668 0.20760 0.22700 0.24519 0.24902 0.26028 0.26382 0.28167 0.28897 0.30004 0.30353 0.32989 0.33168 0.34820 0.35951 0.37748 0.37848 0.39314 0.41222 0.42064 0.42483 0.45795 0.48687 0.51137 0.52386 0.52771 0.53609 0.56519 0.59970 0.74004 0.77852 0.81227 0.84701 0.89688 0.94507 0.97430 1.00294 1.00588 1.03405 1.05323 1.06704 1.07754 1.07810 1.11109 1.13023 1.17245 1.18536 1.18996 1.19760 1.20572 1.22445 1.27267 1.40036 1.43799 1.47006 22.46590 22.58404 22.60230 22.65610 22.65837 22.68268 22.69727 22.70269 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.000570 -0.000568 -0.438458 -0.409634 -0.409634 -0.411813 -0.746741 -0.746742 0.192324 0.192323 0.191288 0.180258 0.194966 0.183828 0.183828 0.194966 0.194350 0.192750 0.212198 0.212200 0.207242 0.207242 0.212200 0.212198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.191753 0.191755 -0.066912 -0.030840 -0.030840 -0.024713 -0.115101 -0.115101 0.00000 3.70601953e-07 3.21604836e-02 -5.30055643e-02 9.34093414e+01 -2.11765978e-05 8.51801107e+01 -1.47748775e-06 -8.11778098e-02 7.19823921e+01 -27.9378 -0.0008 -0.0007 -0.0003 21.3018 27.0869 142.2777 149.4239 220.7775 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 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