Gaussian 09 GINC-KIMIK2022 CBGUSER 000254512 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1140999999999 0 1 AuxInfo=1/0/N:16,17,7,8,9,10,11,12,13,14,15,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3;s4;s1s5s12;s2s6s13;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12209.inp" -scrdir="/scratch/" chk=000254512.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 000254512 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 10 14 11 15 12 36 13 37 14 15 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 16 28 15 17 29 30 31 32 33 34 35 1.463 1.3684 1.463 1.3684 1.4199 0.9881 1.4199 0.9881 1.2066 1.2066 1.5323 1.5323 1.1085 1.1085 1.5252 1.111 1.1091 1.5252 1.111 1.1091 1.1047 1.1037 1.1047 1.1037 1.5402 1.5199 1.1183 1.5402 1.5199 1.1183 1.098 1.0978 1.1001 1.098 1.0978 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 11 12 13 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 1 1 1 8 8 24 2 2 2 9 9 26 3 3 3 14 14 16 4 4 4 15 15 17 1 1 5 2 2 6 12 12 12 30 30 31 13 13 13 33 33 34 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 36 37 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 14 16 28 16 28 28 15 17 29 17 29 29 5 12 12 6 13 13 30 31 32 31 32 32 33 34 35 34 35 35 118.3663 118.3654 111.118 111.1181 110.9256 109.9799 109.7908 109.7889 109.9791 106.2697 111.0071 110.3975 110.611 109.4941 109.7221 105.4596 111.0062 110.3962 110.6113 109.4947 109.7231 105.4599 108.9102 101.0863 108.8631 113.4401 112.8411 110.9569 108.9057 101.0881 108.8655 113.4406 112.841 110.957 108.0459 112.1868 102.97 109.4216 111.1943 112.812 108.0464 112.1857 102.9705 109.4221 111.1941 112.8117 123.416 108.7134 127.8672 123.4159 108.7145 127.8663 112.5975 111.7872 110.2634 107.5627 106.9321 107.4362 112.5981 111.7869 110.2627 107.5632 106.932 107.4364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 14 10 10 15 15 15 11 11 36 36 36 37 37 37 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 16 16 28 28 3 3 3 14 14 14 28 28 28 4 4 17 17 29 29 4 4 4 15 15 15 29 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 8 24 25 5 12 9 26 27 6 13 14 16 28 15 17 29 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 1 5 1 5 1 5 30 31 32 30 31 32 30 31 32 2 6 2 6 2 6 33 34 35 33 34 35 33 34 35 80.5699 -159.7203 -42.8419 1.4369 -179.1753 80.609 -159.6816 -42.8014 1.4378 -179.1752 59.2199 -61.4809 176.945 59.2114 -61.4898 176.9367 -179.1693 59.2179 -57.1215 -57.5217 -179.1344 64.5262 59.0708 -62.5419 -178.8814 -179.1498 59.2382 -57.1011 59.0907 -62.5214 -178.8607 -57.5002 -179.1122 64.5485 172.4608 60.7408 -66.5333 -65.3993 -177.1193 55.6066 49.8967 -61.8233 170.9026 172.4976 60.7779 -66.4966 -65.3643 -177.0839 55.6415 49.933 -61.7867 170.9388 138.3156 -42.3317 -99.2728 80.08 26.0121 -154.6352 66.8447 -171.9337 -52.4912 -53.0577 68.1639 -172.3935 -177.4025 -56.1809 63.2617 138.3153 -42.3328 -99.2736 80.0783 26.0111 -154.637 66.8659 -171.9118 -52.4696 -53.0369 68.1855 -172.3724 -177.3816 -56.1593 63.2829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 7877 LenP2D= 24793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.63D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00305 0.00340 0.00354 0.00397 0.00435 0.00484 0.00502 0.00762 0.00840 0.00862 0.01570 0.02145 0.02537 0.03590 0.03660 0.03711 0.04115 0.04191 0.04701 0.04861 0.04903 0.05028 0.05058 0.05125 0.05310 0.05492 0.05601 0.05618 0.05700 0.05743 0.05864 0.05935 0.06238 0.07461 0.08047 0.08087 0.08102 0.08188 0.11590 0.11682 0.11971 0.12016 0.12099 0.13466 0.13760 0.14612 0.15934 0.15993 0.16000 0.16011 0.16032 0.16065 0.16463 0.17307 0.17680 0.18402 0.20296 0.21495 0.21910 0.22122 0.22167 0.22235 0.23957 0.25002 0.25011 0.25074 0.25220 0.28109 0.28483 0.28885 0.29215 0.29606 0.29875 0.30090 0.30451 0.30526 0.31740 0.32132 0.32493 0.32537 0.32693 0.32764 0.32768 0.32795 0.33165 0.33210 0.33274 0.33487 0.33673 0.33720 0.33909 0.33938 0.34065 0.34107 0.36595 0.37543 0.40653 0.42582 0.49530 0.49836 0.49864 0.51303 0.84836 1.01560 RFO step: Lambda=-6.06501205D-09. 1 2 0.00057130 0.00000021 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.83313 2.61014 2.83321 2.61013 2.75834 1.88293 2.75836 1.88295 2.37651 2.37654 2.92327 2.92322 2.09675 2.09674 2.89843 2.09006 2.09118 2.89846 2.09009 2.09116 2.08274 2.08826 2.08272 2.08824 2.89570 2.92217 2.08825 2.89565 2.92219 2.08827 2.08714 2.08632 2.08346 2.08712 2.08632 2.08346 2.03731 2.03710 1.88041 1.88036 1.95227 1.91407 1.90893 1.90879 1.91424 1.86341 1.94184 1.91305 1.91669 1.90533 1.90832 1.87743 1.94196 1.91282 1.91688 1.90512 1.90848 1.87739 1.93325 1.80780 1.89388 1.95518 1.94165 1.92695 1.93314 1.80784 1.89385 1.95539 1.94148 1.92701 1.90736 1.94064 1.87258 1.93556 1.89487 1.91123 1.90729 1.94042 1.87282 1.93572 1.89476 1.91123 2.17394 1.95695 2.15192 2.17389 1.95711 2.15182 1.93460 1.93651 1.89274 1.90482 1.88936 1.90499 1.93454 1.93659 1.89265 1.90488 1.88935 1.90500 1.49893 -2.68504 -0.63721 0.00950 3.12266 1.49840 -2.68534 -0.63743 0.00980 3.12324 0.33914 -1.80325 2.39045 0.33751 -1.80489 2.38879 -3.11249 1.06168 -0.99729 -0.99158 -3.10060 1.12362 1.04643 -1.06259 -3.12155 -3.11442 1.06008 -0.99881 1.04481 -1.06387 -3.12276 -0.99322 -3.10190 1.12240 3.11668 1.10774 -1.05846 -1.05296 -3.06190 1.05508 0.99658 -1.01235 3.10463 3.11921 1.11015 -1.05616 -1.05078 -3.05984 1.05704 0.99869 -1.01037 3.10650 2.91902 -0.25059 -1.21874 1.89483 0.88179 -2.28783 1.12860 -3.03525 -0.94317 -0.99747 1.12188 -3.06924 -3.08824 -0.96890 1.12317 2.92032 -0.24901 -1.21766 1.89620 0.88290 -2.28643 1.12872 -3.03503 -0.94295 -0.99721 1.12223 -3.06889 -3.08796 -0.96852 1.12355 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00033 -0.00034 -0.00017 -0.00018 -0.00019 -0.00018 -0.00019 -0.00020 -0.00015 -0.00016 -0.00017 -0.00009 -0.00011 -0.00007 -0.00008 -0.00010 -0.00006 -0.00009 -0.00011 -0.00007 -0.00010 -0.00012 -0.00009 -0.00008 -0.00010 -0.00007 -0.00008 -0.00010 -0.00007 0.00025 0.00016 0.00021 0.00012 0.00023 0.00014 0.00001 0.00002 0.00001 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 -0.00066 -0.00069 -0.00063 -0.00067 -0.00060 -0.00064 0.00002 0.00002 0.00002 0.00007 0.00006 0.00006 0.00003 0.00003 0.00003 2.83312 2.61016 2.83320 2.61015 2.75836 1.88294 2.75838 1.88296 2.37651 2.37654 2.92329 2.92324 2.09675 2.09675 2.89844 2.09005 2.09117 2.89847 2.09008 2.09115 2.08274 2.08827 2.08272 2.08825 2.89569 2.92220 2.08824 2.89565 2.92222 2.08826 2.08714 2.08631 2.08347 2.08713 2.08631 2.08347 2.03725 2.03704 1.88043 1.88038 1.95228 1.91406 1.90894 1.90881 1.91423 1.86339 1.94186 1.91306 1.91669 1.90531 1.90830 1.87744 1.94196 1.91284 1.91687 1.90512 1.90847 1.87740 1.93328 1.80780 1.89389 1.95518 1.94163 1.92694 1.93317 1.80785 1.89385 1.95539 1.94147 1.92700 1.90731 1.94068 1.87261 1.93547 1.89489 1.91127 1.90724 1.94050 1.87278 1.93566 1.89480 1.91126 2.17396 1.95693 2.15192 2.17390 1.95709 2.15183 1.93460 1.93646 1.89274 1.90485 1.88936 1.90501 1.93454 1.93654 1.89266 1.90490 1.88934 1.90502 1.49891 -2.68505 -0.63723 0.00947 3.12253 1.49830 -2.68543 -0.63754 0.00980 3.12321 0.33949 -1.80279 2.39082 0.33788 -1.80446 2.38916 -3.11282 1.06135 -0.99763 -0.99188 -3.10090 1.12331 1.04610 -1.06292 -3.12189 -3.11459 1.05990 -0.99900 1.04464 -1.06406 -3.12296 -0.99337 -3.10206 1.12223 3.11659 1.10763 -1.05853 -1.05304 -3.06200 1.05502 0.99649 -1.01246 3.10456 3.11910 1.11003 -1.05626 -1.05086 -3.05994 1.05696 0.99861 -1.01047 3.10643 2.91927 -0.25043 -1.21853 1.89495 0.88202 -2.28769 1.12860 -3.03523 -0.94317 -0.99737 1.12198 -3.06914 -3.08815 -0.96880 1.12326 2.91966 -0.24970 -1.21829 1.89553 0.88230 -2.28707 1.12874 -3.03501 -0.94293 -0.99715 1.12229 -3.06882 -3.08792 -0.96849 1.12359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002518 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534743e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 10 14 11 15 12 36 13 37 14 15 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 16 28 15 17 29 30 31 32 33 34 35 1.4992 1.3812 1.4993 1.3812 1.4597 0.9964 1.4597 0.9964 1.2576 1.2576 1.5469 1.5469 1.1096 1.1095 1.5338 1.106 1.1066 1.5338 1.106 1.1066 1.1021 1.1051 1.1021 1.105 1.5323 1.5463 1.1051 1.5323 1.5464 1.1051 1.1045 1.104 1.1025 1.1045 1.104 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 11 12 13 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 1 1 1 8 8 24 2 2 2 9 9 26 3 3 3 14 14 16 4 4 4 15 15 17 1 1 5 2 2 6 12 12 12 30 30 31 13 13 13 33 33 34 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 36 37 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 14 16 28 16 28 28 15 17 29 17 29 29 5 12 12 6 13 13 30 31 32 31 32 32 33 34 35 34 35 35 116.729 116.717 107.7396 107.737 111.8568 109.6683 109.3734 109.3655 109.6781 106.7658 111.2592 109.6098 109.8182 109.1672 109.3388 107.569 111.266 109.5967 109.829 109.1555 109.3481 107.5664 110.7669 103.5791 108.5115 112.0234 111.2485 110.4063 110.7606 103.5817 108.5096 112.0359 111.2386 110.4098 109.2834 111.1905 107.291 110.8993 108.5678 109.5053 109.2794 111.178 107.3047 110.9085 108.5616 109.5053 124.5578 112.1249 123.2961 124.555 112.134 123.2903 110.8442 110.9536 108.446 109.138 108.2521 109.148 110.8408 110.9584 108.441 109.1416 108.2517 109.1482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 14 10 10 15 15 15 11 11 36 36 36 37 37 37 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 16 16 28 28 3 3 3 14 14 14 28 28 28 4 4 17 17 29 29 4 4 4 15 15 15 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 24 25 5 12 9 26 27 6 13 14 16 28 15 17 29 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 1 5 1 5 1 5 30 31 32 30 31 32 30 31 32 2 6 2 6 2 6 33 34 35 33 34 35 33 34 85.8823 -153.8417 -36.5097 0.5445 178.915 85.8523 -153.8586 -36.5222 0.5616 178.9487 19.4314 -103.3186 136.9627 19.3381 -103.4125 136.8676 -178.3327 60.8297 -57.1403 -56.8136 -177.6512 64.3788 59.9559 -60.8817 -178.8517 -178.4432 60.7382 -57.2273 59.8633 -60.9553 -178.9208 -56.9073 -177.7259 64.3086 178.5724 63.4689 -60.6453 -60.3304 -175.4339 60.4519 57.0999 -58.0036 177.8822 178.7174 63.607 -60.5137 -60.2052 -175.3156 60.5636 57.2206 -57.8898 177.9895 167.2477 -14.3578 -69.8286 108.5659 50.5227 -131.0828 64.6638 -173.9068 -54.0399 -57.1506 64.2787 -175.8544 -176.9433 -55.514 64.353 167.322 -14.2671 -69.7667 108.6442 50.5864 -131.0027 64.671 -173.8941 -54.0272 -57.1361 64.2988 -175.8343 -176.9269 -55.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:16,17,7,8,9,10,11,12,13,14,15,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3;s4;s1s5s12;s2s6s13;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.381974 0.000000 3.459494 9.442985 0.000000 9.443243 3.459505 10.824241 0.000000 2.268767 7.646485 2.868989 9.801354 0.000000 7.646978 2.268762 9.801654 2.868992 8.460714 0.000000 3.792444 3.792417 6.521321 6.521320 4.459260 4.459266 0.000000 2.431652 4.951785 5.017959 7.206222 3.220712 5.403079 1.532284 0.000000 4.951842 2.431578 7.205964 5.018174 5.402496 3.221312 1.532271 2.524453 0.000000 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6.015087 4.550563 7.010296 3.813089 8.414697 0.000000 9.450375 2.418800 11.866276 1.459662 9.932261 2.458657 6.013985 7.008539 4.549975 8.412284 3.813105 11.268006 0.000000 1.381225 8.133047 2.440476 10.779921 1.257596 8.735667 4.602272 3.228458 5.686225 2.453202 7.022149 1.532337 10.084129 0.000000 8.129591 1.381220 10.781382 2.440401 8.739172 1.257610 4.600924 5.684315 3.227942 7.019359 2.453077 10.083301 1.532309 8.847516 0.000000 3.038251 10.524573 2.480629 12.969629 3.443214 10.861306 6.862166 5.486632 8.037835 4.402294 9.368128 1.546344 12.400116 2.535700 11.128274 0.000000 10.522895 3.037937 12.974288 2.480462 10.867845 3.443870 6.861738 8.036883 5.486156 9.366948 4.402397 12.401808 1.546354 11.130727 2.535827 13.502123 0.000000 4.149839 4.175128 7.474582 6.908004 5.181076 4.326411 1.109554 2.186205 2.182268 2.762786 2.782603 6.479884 6.194634 5.113694 4.690512 7.134994 6.996744 0.000000 4.176395 4.151374 6.911771 7.474576 4.330615 5.179817 1.109549 2.182390 2.186305 2.783359 2.763796 6.197415 6.480701 4.693404 5.113906 6.998681 7.136578 1.781139 0.000000 2.739384 5.190485 4.906264 7.922687 2.858555 6.002866 2.182812 1.106010 2.812242 2.165565 4.220115 4.287945 7.135269 2.988160 5.947878 5.448312 8.166350 3.098983 2.519206 0.000000 2.716424 5.186888 5.672809 7.354666 4.044480 5.259260 2.185935 1.106603 2.786237 2.168219 4.220943 4.692949 6.844172 3.624192 5.560602 5.639373 8.019138 2.550358 3.098918 1.785137 0.000000 5.188381 2.738121 7.922267 4.904211 6.004050 2.857216 2.182632 2.811300 1.106028 4.218722 2.165441 7.134297 4.285507 5.947359 2.986373 8.164878 5.446296 2.519361 3.098962 3.179264 2.579694 0.000000 5.188849 2.717440 7.359944 5.674481 5.264595 4.045142 2.186044 2.787082 1.106594 4.222048 2.168347 6.848609 4.694034 5.564641 3.625177 8.022719 5.639928 3.098929 2.550164 2.581657 3.094515 1.785115 0.000000 2.058710 6.626767 5.672100 9.184515 3.773955 6.689283 2.845394 2.198856 4.266253 1.102137 5.281400 4.444428 8.587465 3.271521 7.128323 4.747052 9.524238 2.613236 3.202174 3.098435 2.521110 4.434860 4.802726 0.000000 2.126226 6.598355 4.934959 9.627741 2.468978 7.269129 2.812338 2.191382 4.257242 1.105057 5.246053 4.051641 8.797359 2.578614 7.409963 4.558771 9.618380 3.125185 2.596336 2.523682 3.097376 4.793647 4.463482 1.812506 0.000000 6.629627 2.058775 9.192059 5.672180 6.697598 3.773751 2.846813 4.267956 2.199017 5.283810 1.102126 8.593082 4.444735 7.134109 3.271519 9.528716 4.747323 3.202868 2.615851 4.437414 4.803087 3.098392 2.520734 5.567114 5.211767 0.000000 6.595764 2.126231 9.628857 4.934441 7.271830 2.468603 2.811255 4.255945 2.191265 5.243872 1.105048 8.796664 4.051625 7.409986 2.578453 9.616230 4.559287 2.594218 3.124864 4.793628 4.461424 2.524098 3.097396 5.207015 5.461663 1.812528 0.000000 2.609874 9.363631 2.076193 11.478031 3.205931 9.653025 6.096105 4.560878 6.947283 4.053777 8.419547 1.105057 11.000766 2.155830 9.864496 2.180240 12.226598 6.533670 6.462869 4.341667 4.442479 6.903302 6.801352 4.606128 4.549629 8.730204 8.785288 0.000000 9.361593 2.610358 11.482152 2.076387 9.658917 3.205449 6.095283 6.945841 4.560153 8.417927 4.053976 11.002211 1.105068 9.866504 2.155733 12.226558 2.180256 6.460444 6.534965 6.904667 6.796868 4.338469 4.443564 8.725521 8.786816 4.606874 4.549708 10.724895 0.000000 3.417202 10.753594 2.793069 13.427072 3.352663 11.239978 7.023864 5.774650 8.291152 4.559518 9.530461 2.196919 12.761381 2.773393 11.458651 1.104467 13.772894 7.301011 6.990672 5.717298 6.116257 8.552066 8.270185 4.924257 4.452455 9.570780 9.782147 3.102578 12.601075 0.000000 2.799200 10.336006 3.435195 12.663708 3.907473 10.461537 6.613426 5.286074 7.841242 4.110186 9.139487 2.197977 12.167577 2.832003 10.844718 1.104031 13.280564 6.724370 6.847090 5.466377 5.332305 7.887945 7.972674 4.209046 4.421310 9.377156 9.268162 2.503711 12.083044 1.799516 0.000000 4.032259 11.468198 2.672899 13.791124 4.342105 11.764826 7.876333 6.452944 8.988807 5.451072 10.360297 2.164629 13.270084 3.477377 12.037370 1.102522 14.419162 8.163334 8.049704 6.359523 6.515820 9.058765 8.930211 5.782269 5.647224 10.548846 10.626736 2.522351 13.058594 1.788341 1.798043 0.000000 10.750858 3.416378 13.430256 2.792864 11.245242 3.353604 7.022988 8.289752 5.774068 9.528421 4.559189 12.761637 2.196878 11.459866 2.773395 13.771268 1.104458 6.988305 7.301870 8.552957 8.266558 5.715780 6.116553 9.565389 9.783305 4.923811 4.452639 12.599728 3.102552 14.024651 13.473996 14.716366 0.000000 10.336512 2.799101 12.670841 3.435111 10.470135 3.908472 6.613997 7.841437 5.285883 9.140144 4.110785 12.171736 2.198049 10.849376 2.832404 13.283297 1.104034 6.846439 6.727061 7.890209 7.970192 5.464581 5.332613 9.374699 9.272211 4.209879 4.422609 12.085502 2.503665 13.478371 13.125533 14.222536 1.799551 0.000000 11.466434 4.032157 13.796182 2.672501 11.771808 4.342426 7.875899 8.987780 6.452455 10.359073 5.451263 13.271942 2.164570 12.040007 3.477402 14.419274 1.102518 8.047622 8.165116 9.060389 8.926258 6.357187 6.516567 10.544182 10.629035 5.782795 5.647675 13.058643 2.522438 14.718230 14.219755 15.309768 1.788327 1.798045 0.000000 3.721881 9.695421 0.996403 12.378781 2.175351 10.602671 6.540400 5.242038 7.414124 4.716053 8.735633 2.002421 11.608334 2.356563 10.527188 3.000406 12.633135 7.235256 6.457101 4.619118 5.659918 7.753092 7.001453 5.601278 4.567886 8.707935 9.305597 2.802300 11.210254 2.998885 3.939238 3.394858 13.102078 12.253261 13.464483 0.000000 9.687663 3.721509 12.375614 0.996416 10.602612 2.174494 6.537343 7.409918 5.240812 8.729440 4.715247 11.602669 2.002407 10.523024 2.356110 12.625363 3.000954 6.452097 7.233822 7.751871 6.994921 4.616695 5.660716 8.698398 9.302336 5.600661 4.566740 11.203180 2.802036 13.095789 12.243124 13.456129 2.999718 3.939736 3.395249 12.260119 0.000000 1.3779238 0.0948116 0.0945758 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 7783 LenP2D= 24538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.70D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 195 195 195 195 195 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -880.970465324280 -881.116728685884 -0.146263361603 -881.248997506891 -0.132268821008 -880.327708867985 0.921288638907 -881.318958093517 -0.991249225532 -881.405961666055 -0.087003572539 -881.414101518723 -0.008139852667 -881.414603536490 -0.000502017767 -881.414613060515 -0.000009524026 -881.414633198417 -0.000020137902 -881.414633365437 -0.000000167020 -881.414633368621 -0.000000003184 -881.414633405095 -0.000000036475 -881.414633412886 -0.000000007790 -881.414633413154 -0.000000000268 -881.414633413198 -0.000000000044 -881.414633413 16 8.782406529444e+02 -4.446597773568e+03 1.495775981237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83416957e-04 1.58595908e+00 9.46573076e-03 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006105186 -0.000435753 -0.019800261 0.006100243 -0.000661157 0.019797664 -0.003832285 -0.030949199 0.011364046 0.003831908 -0.030810948 -0.011728017 0.003564995 0.000528023 0.071397585 -0.003549618 0.001375915 -0.071383243 0.000001089 -0.000160690 -0.000009315 0.000096893 -0.002339308 0.002374860 -0.000108809 -0.002300697 -0.002384705 0.000612219 0.002966524 -0.005238989 -0.000597781 0.002903173 0.005266842 0.009285163 0.005948573 -0.006130544 -0.009280497 0.005903387 0.006212547 -0.010399754 -0.006006415 -0.067016294 0.010391291 -0.006810948 0.066936248 -0.012161760 0.004942592 -0.006993084 0.012159474 0.004859045 0.007050923 0.000041132 -0.000051081 -0.001028303 -0.000048081 -0.000062059 0.001033775 0.000362317 0.003747407 -0.000693917 -0.000052291 0.003519976 -0.001251598 -0.000351308 0.003733345 0.000727251 0.000055222 0.003499847 0.001288052 0.005858722 0.002619714 0.004247301 0.002735202 0.001528738 0.001763666 -0.005862911 0.002664724 -0.004214430 -0.002739991 0.001551214 -0.001744076 -0.002233538 0.010367634 0.008957108 0.002233250 0.010471270 -0.008833309 0.001725423 0.000710546 0.006261615 0.001022247 0.004228115 -0.002646747 -0.000452795 -0.003076493 -0.002123632 -0.001729630 0.000780418 -0.006254836 -0.001021137 0.004195085 0.002697206 0.000450222 -0.003103643 0.002083735 0.000278851 0.001851967 0.002780333 -0.000278492 0.001871160 -0.002765456 0.071397585 0.014761392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.434922317646 -881.434962175893 -0.000039858247 -881.434961505298 0.000000670595 -881.434962725258 -0.000001219960 -881.434962737082 -0.000000011823 -881.434962746046 -0.000000008964 -881.434962747801 -0.000000001755 -881.434962747836 -0.000000000035 -881.434962747878 -0.000000000043 -881.434962748 9 8.773648654087e+02 -4.406865259211e+03 1.476173351231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85928 0.95134 0.89559 1.07164 1.17216 1.17341 0.27032 0.37789 0.34066 1.13240 0.85928 0.95135 0.89562 1.07195 1.17273 1.17250 0.27082 0.37873 0.33928 1.13235 0.85949 0.94574 0.91115 1.26741 1.21036 0.96193 0.49968 0.45784 0.20729 1.13235 0.85949 0.94573 0.91116 1.26743 1.21097 0.96129 0.49972 0.45770 0.20743 1.13254 0.85917 0.97463 0.86098 1.20904 1.10308 1.06306 0.42742 0.39633 0.23454 1.13254 0.85917 0.97462 0.86101 1.20870 1.10258 1.06392 0.42713 0.39540 0.23579 1.17429 0.81427 0.72110 0.63439 0.85385 0.88314 0.92012 0.06069 0.13840 0.16927 1.17427 0.81423 0.72611 0.61574 0.85206 0.88444 0.93351 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0.50738 0.26754 0.50784 0.24396 0.47452 0.16559 0.47450 0.16559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244679 -0.244648 -0.453221 -0.453264 -0.260783 -0.260845 -0.369514 -0.375224 -0.375275 -0.319205 -0.319243 -0.126540 -0.126486 0.210651 0.210621 -0.663266 -0.663231 0.201319 0.201449 0.237225 0.219678 0.237167 0.219757 0.231887 0.233258 0.231958 0.233234 0.240688 0.240657 0.219756 0.225085 0.248201 0.219757 0.225074 0.248201 0.359888 0.359916 0.00000 1.07321436e-03 1.52362669e+00 1.02391238e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0027 3.8727 0.0260 3.8728 -131.0804 -109.1096 -104.0634 -0.0918 16.5621 -0.0187 -16.3293 5.6415 10.6878 -0.0918 16.5621 -0.0187 -0.4194 156.6631 -1.0029 0.1470 186.1084 0.5071 -0.2863 36.8175 -0.0590 -22.3438 -14135.0350 -773.5667 -540.3648 -1.5916 250.3278 0.0348 -0.8754 -311.7336 0.0551 -2701.3160 -2161.8345 -187.4364 -2.9189 -16.1194 1.4916 0 -881.4349627 5.481E-9 6.235E-6 -12.1404123,4.1943219,7.9460905,-0.0682779,12.3135524,-0.0138697 C01 [X(C11H20O6)] 0.0010732 1.5236267 0.0102391 @ 0.000005480 0.000002702 -0.000019962 -0.000003772 0.000002738 0.000017290 -0.000003758 -0.000001872 0.000009249 -0.000002703 -0.000009713 -0.000000253 -0.000000353 -0.000003321 -0.000001089 0.000001148 0.000003636 0.000001418 -0.000000053 -0.000002135 -0.000000802 0.000004070 -0.000003192 0.000000243 -0.000000804 -0.000005087 -0.000000752 -0.000013599 -0.000007035 -0.000002677 0.000006864 -0.000009238 -0.000000670 0.000009702 -0.000015852 -0.000023127 -0.000000804 -0.000003106 0.000016464 -0.000007542 0.000001020 0.000016025 0.000001919 -0.000000574 -0.000016643 -0.000002725 0.000017403 -0.000006099 0.000003233 0.000015471 0.000014105 -0.000001258 0.000000922 0.000000961 0.000001052 0.000003324 -0.000001448 -0.000000248 0.000000888 -0.000001643 -0.000001960 0.000002730 -0.000000092 0.000000471 0.000001064 0.000002565 0.000000460 0.000003060 0.000000284 0.000000370 0.000001504 0.000000489 0.000001234 0.000002806 0.000001811 -0.000000705 0.000001613 -0.000000852 0.000000751 0.000002522 -0.000001863 0.000002939 0.000005625 0.000001079 0.000001392 0.000000332 -0.000003139 -0.000000349 -0.000001556 0.000000433 0.000003973 -0.000005571 0.000000968 -0.000001035 -0.000001713 0.000000104 0.000000962 -0.000000876 -0.000000309 -0.000003562 -0.000003723 -0.000004299 0.000002617 -0.000001093 0.000000056 -0.000000208 0.000005453 0.000006188 -0.000003200 0.000000845 -0.000004010 228.1140999999999 AuxInfo=1/0/N:16,17,7,8,9,10,11,12,13,14,15,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3;s4;s1s5s12;s2s6s13;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254512 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:16,17,7,8,9,10,11,12,13,14,15,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3;s4;s1s5s12;s2s6s13;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13106.inp" -scrdir="/scratch/" chk=000254512-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 000254512 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000028 0.096158 0.028241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.816249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.8920562504 210 488 210 67 67 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:16,17,7,8,9,10,11,12,13,14,15,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3;s4;s1s5s12;s2s6s13;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.554106 0.000000 3.660363 10.054963 0.000000 10.049629 3.660526 12.534404 0.000000 2.336651 7.859717 2.740953 10.773954 0.000000 7.853107 2.336628 10.771281 2.740525 8.788231 0.000000 3.870575 3.870636 6.850579 6.848795 4.502683 4.500088 0.000000 2.496157 5.058313 5.435107 7.712457 3.362665 5.531715 1.546931 0.000000 5.058264 2.496111 7.715120 5.434661 5.535308 3.361887 1.546903 2.562740 0.000000 1.499225 6.376970 4.885426 9.106211 2.785476 6.759004 2.542845 1.533780 3.922235 0.000000 6.377005 1.499268 9.110366 4.885292 6.764337 2.785183 2.542939 3.922353 1.533797 5.085772 0.000000 2.418698 9.453464 1.459651 11.863613 2.458737 9.927501 6.015087 4.550562 7.010296 3.813089 8.414697 0.000000 9.450374 2.418801 11.866276 1.459662 9.932261 2.458656 6.013984 7.008539 4.549975 8.412284 3.813105 11.268006 0.000000 1.381224 8.133047 2.440477 10.779921 1.257596 8.735666 4.602272 3.228457 5.686225 2.453202 7.022149 1.532337 10.084128 0.000000 8.129592 1.381221 10.781382 2.440401 8.739172 1.257610 4.600924 5.684316 3.227942 7.019359 2.453078 10.083301 1.532309 8.847516 0.000000 3.038251 10.524573 2.480629 12.969629 3.443215 10.861307 6.862167 5.486631 8.037835 4.402294 9.368128 1.546343 12.400116 2.535700 11.128274 0.000000 10.522896 3.037938 12.974288 2.480462 10.867845 3.443870 6.861737 8.036884 5.486156 9.366948 4.402397 12.401808 1.546355 11.130727 2.535827 13.502124 0.000000 4.149839 4.175127 7.474582 6.908004 5.181076 4.326410 1.109554 2.186206 2.182268 2.762786 2.782603 6.479884 6.194633 5.113694 4.690512 7.134995 6.996744 0.000000 4.176396 4.151374 6.911771 7.474576 4.330615 5.179817 1.109549 2.182391 2.186306 2.783360 2.763796 6.197415 6.480700 4.693404 5.113906 6.998681 7.136578 1.781139 0.000000 2.739384 5.190485 4.906264 7.922687 2.858554 6.002866 2.182812 1.106010 2.812242 2.165565 4.220116 4.287945 7.135269 2.988159 5.947878 5.448312 8.166350 3.098983 2.519207 0.000000 2.716424 5.186888 5.672809 7.354666 4.044480 5.259260 2.185935 1.106602 2.786238 2.168219 4.220943 4.692949 6.844171 3.624192 5.560602 5.639374 8.019138 2.550358 3.098918 1.785137 0.000000 5.188381 2.738120 7.922267 4.904211 6.004050 2.857216 2.182632 2.811300 1.106027 4.218722 2.165441 7.134298 4.285506 5.947359 2.986373 8.164879 5.446296 2.519361 3.098963 3.179264 2.579694 0.000000 5.188849 2.717441 7.359943 5.674482 5.264595 4.045142 2.186044 2.787082 1.106594 4.222048 2.168347 6.848609 4.694034 5.564641 3.625178 8.022719 5.639928 3.098928 2.550163 2.581657 3.094515 1.785115 0.000000 2.058710 6.626767 5.672101 9.184515 3.773955 6.689282 2.845394 2.198855 4.266253 1.102137 5.281400 4.444428 8.587464 3.271521 7.128323 4.747052 9.524238 2.613236 3.202174 3.098435 2.521109 4.434860 4.802726 0.000000 2.126225 6.598355 4.934959 9.627742 2.468978 7.269129 2.812339 2.191382 4.257242 1.105057 5.246053 4.051641 8.797359 2.578613 7.409964 4.558771 9.618381 3.125186 2.596337 2.523681 3.097376 4.793647 4.463481 1.812506 0.000000 6.629628 2.058774 9.192059 5.672180 6.697598 3.773751 2.846813 4.267957 2.199017 5.283810 1.102126 8.593082 4.444734 7.134109 3.271519 9.528716 4.747322 3.202868 2.615851 4.437414 4.803087 3.098391 2.520734 5.567114 5.211767 0.000000 6.595764 2.126232 9.628857 4.934441 7.271830 2.468603 2.811254 4.255946 2.191265 5.243872 1.105049 8.796664 4.051625 7.409985 2.578454 9.616230 4.559287 2.594217 3.124864 4.793628 4.461424 2.524098 3.097396 5.207014 5.461663 1.812528 0.000000 2.609875 9.363631 2.076194 11.478031 3.205932 9.653025 6.096106 4.560877 6.947283 4.053777 8.419547 1.105057 11.000765 2.155830 9.864496 2.180240 12.226598 6.533670 6.462869 4.341667 4.442478 6.903302 6.801352 4.606128 4.549629 8.730204 8.785288 0.000000 9.361593 2.610359 11.482151 2.076388 9.658917 3.205449 6.095283 6.945841 4.560153 8.417927 4.053976 11.002212 1.105067 9.866503 2.155733 12.226559 2.180257 6.460444 6.534965 6.904668 6.796869 4.338469 4.443565 8.725520 8.786817 4.606874 4.549709 10.724895 0.000000 3.417202 10.753594 2.793069 13.427072 3.352664 11.239978 7.023864 5.774650 8.291152 4.559519 9.530462 2.196919 12.761381 2.773393 11.458651 1.104467 13.772894 7.301011 6.990673 5.717298 6.116257 8.552066 8.270185 4.924257 4.452455 9.570780 9.782146 3.102579 12.601075 0.000000 2.799200 10.336006 3.435195 12.663708 3.907473 10.461537 6.613427 5.286074 7.841242 4.110186 9.139487 2.197977 12.167577 2.832003 10.844718 1.104032 13.280564 6.724370 6.847091 5.466377 5.332305 7.887945 7.972674 4.209046 4.421310 9.377156 9.268161 2.503711 12.083044 1.799516 0.000000 4.032259 11.468198 2.672900 13.791124 4.342106 11.764826 7.876333 6.452944 8.988807 5.451073 10.360297 2.164629 13.270083 3.477378 12.037370 1.102522 14.419163 8.163335 8.049705 6.359523 6.515820 9.058765 8.930211 5.782269 5.647224 10.548847 10.626736 2.522352 13.058594 1.788342 1.798043 0.000000 10.750858 3.416377 13.430255 2.792864 11.245241 3.353603 7.022987 8.289752 5.774067 9.528420 4.559189 12.761637 2.196878 11.459865 2.773394 13.771268 1.104458 6.988304 7.301869 8.552956 8.266558 5.715779 6.116553 9.565388 9.783305 4.923810 4.452639 12.599727 3.102552 14.024650 13.473996 14.716366 0.000000 10.336512 2.799101 12.670841 3.435112 10.470134 3.908472 6.613996 7.841437 5.285883 9.140144 4.110784 12.171736 2.198050 10.849375 2.832403 13.283297 1.104035 6.846438 6.727060 7.890209 7.970192 5.464581 5.332613 9.374698 9.272211 4.209878 4.422609 12.085502 2.503666 13.478371 13.125532 14.222536 1.799551 0.000000 11.466433 4.032157 13.796181 2.672501 11.771808 4.342426 7.875899 8.987780 6.452454 10.359073 5.451262 13.271942 2.164571 12.040006 3.477402 14.419274 1.102518 8.047621 8.165116 9.060389 8.926258 6.357186 6.516567 10.544181 10.629035 5.782794 5.647675 13.058643 2.522438 14.718230 14.219755 15.309768 1.788327 1.798045 0.000000 3.721881 9.695421 0.996403 12.378782 2.175352 10.602671 6.540401 5.242038 7.414124 4.716054 8.735633 2.002422 11.608334 2.356564 10.527188 3.000407 12.633135 7.235256 6.457102 4.619119 5.659918 7.753093 7.001453 5.601279 4.567886 8.707935 9.305597 2.802301 11.210255 2.998886 3.939238 3.394858 13.102077 12.253260 13.464483 0.000000 9.687663 3.721510 12.375614 0.996416 10.602612 2.174495 6.537343 7.409918 5.240812 8.729440 4.715248 11.602669 2.002407 10.523024 2.356110 12.625363 3.000955 6.452096 7.233822 7.751871 6.994921 4.616695 5.660716 8.698398 9.302336 5.600661 4.566740 11.203179 2.802036 13.095789 12.243124 13.456129 2.999719 3.939737 3.395250 12.260119 0.000000 C11H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:16,17,7,8,9,10,11,12,13,14,15,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,14.1,15.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3;s4;s1s5s12;s2s6s13;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3779237 0.0948116 0.0945758 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= 10153 NPrTT= 51138 LenC2= 7783 LenP2D= 24538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.70D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 195 195 195 195 195 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -880.992519567582 -881.126455742346 -0.133936174764 -881.216296399077 -0.089840656731 -880.467745865087 0.748550533990 -881.374576375280 -0.906830510194 -881.414944910021 -0.040368534741 -881.434292156380 -0.019347246359 -881.435086071992 -0.000793915612 -881.435094606894 -0.000008534902 -881.435097992963 -0.000003386069 -881.434945607529 0.000152385434 -881.434945719947 -0.000000112418 -881.434945669794 0.000000050153 -881.434945774543 -0.000000104749 -881.434945778364 -0.000000003821 -881.434945778437 -0.000000000074 -881.434945778457 -0.000000000020 -881.434945778436 0.000000000021 -881.434945778 18 8.773648138009e+02 -4.406864989320e+03 1.476173173490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140950. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 1.75D+02 5.43D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.24D+02 2.86D+00. 111 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 9.65D-02 3.08D-02. 111 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 4.14D-05 4.52D-04. 58 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 3.79D-09 4.56D-06. 3 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 1.05D-13 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 505 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.075 -0.020 113.939 0.785 -0.396 129.820 213.819 -0.190 183.197 7.814 -1.971 265.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818.700S 2018-02-14T06:18:08.000+01:00 -18.82564 -18.82562 -18.78210 -18.78208 -18.75778 -18.75777 -10.04350 -10.04348 -9.97268 -9.97267 -9.97113 -9.97112 -9.92091 -9.91656 -9.91655 -9.89707 -9.89706 -1.02854 -1.02851 -0.95454 -0.95452 -0.92664 -0.92662 -0.75788 -0.72797 -0.70880 -0.69245 -0.65365 -0.61377 -0.58799 -0.57088 -0.54782 -0.52019 -0.51633 -0.49065 -0.48943 -0.45241 -0.44472 -0.44156 -0.43281 -0.42862 -0.42396 -0.40849 -0.40512 -0.39038 -0.38888 -0.37343 -0.36395 -0.36210 -0.35448 -0.35110 -0.34213 -0.33655 -0.33315 -0.33147 -0.32372 -0.31530 -0.30940 -0.30449 -0.28622 -0.28461 -0.27886 -0.26862 -0.25106 -0.25101 -0.22092 -0.22090 -0.06345 -0.06277 0.01721 0.03781 0.05206 0.05391 0.07294 0.07685 0.08747 0.10161 0.10749 0.11531 0.11653 0.12047 0.12132 0.12484 0.12541 0.13997 0.14794 0.15213 0.15803 0.15810 0.16466 0.16828 0.17067 0.17377 0.17877 0.18366 0.18641 0.19254 0.19340 0.20420 0.21272 0.21474 0.22207 0.23671 0.23835 0.25765 0.25864 0.26820 0.27225 0.27623 0.27815 0.28847 0.28924 0.29927 0.31048 0.31872 0.32557 0.33647 0.35513 0.35797 0.36978 0.37060 0.38211 0.39492 0.39623 0.39880 0.40710 0.42145 0.42639 0.43389 0.44488 0.45096 0.48113 0.48382 0.49202 0.49637 0.55155 0.56455 0.60755 0.60936 0.62296 0.62318 0.68320 0.68475 0.69379 0.70896 0.72000 0.75498 0.78733 0.80000 0.81723 0.81773 0.83176 0.84188 0.85649 0.86736 0.86933 0.88967 0.90195 0.90844 0.92188 0.92564 0.94554 0.94880 0.97155 0.97486 0.97665 0.99495 1.00409 1.01438 1.05239 1.05357 1.08162 1.08794 1.09375 1.11160 1.12319 1.12864 1.14263 1.14420 1.16162 1.18707 1.20972 1.24999 1.29762 1.32206 1.35576 1.43322 1.62086 1.62768 1.66871 1.67047 1.72683 1.73367 22.36164 22.36802 22.45475 22.51908 22.55424 22.55441 22.57334 22.61303 22.61318 22.63559 22.65010 41.48238 41.48350 41.50250 41.50320 41.52152 41.52155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244676 -0.244651 -0.453222 -0.453275 -0.260783 -0.260846 -0.369523 -0.375195 -0.375243 -0.319226 -0.319199 -0.126541 -0.126401 0.210647 0.210554 -0.663315 -0.663254 0.201320 0.201450 0.237220 0.219669 0.237154 0.219745 0.231902 0.233262 0.231950 0.233219 0.240695 0.240650 0.219764 0.225105 0.248209 0.219755 0.225078 0.248195 0.359887 0.359919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O C C C C C C C C C C C -0.244676 -0.244651 -0.093335 -0.093356 -0.260783 -0.260846 0.033247 0.081694 0.081656 0.145938 0.145970 0.114153 0.114249 0.210647 0.210554 0.029763 0.029774 0.00000 -1.21246679e-03 -1.52321116e+00 -3.32672679e-02 1.80075164e+02 -1.95789843e-02 1.13939444e+02 7.84633293e-01 -3.95552922e-01 1.29820279e+02 -10.4401 -3.8315 -0.0004 0.0001 0.0006 3.6358 13.8830 19.9834 26.7654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8941 19.9498 26.3937 34.1031 46.6382 51.4389 52.8444 81.1422 102.7332 122.7819 129.3988 147.9163 185.5492 218.0230 221.4461 244.4556 252.2970 289.1229 290.6437 317.5292 319.5385 339.6836 344.6413 358.7710 389.1218 424.0314 439.4964 505.9197 551.7378 619.9274 620.3054 705.3456 705.6536 746.3184 766.3208 788.3269 805.0444 856.2826 875.8305 878.0615 925.6422 927.7357 973.0006 1016.4764 1017.6516 1023.4827 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