Gaussian 09 GINC-KIMIK2019 CBGUSER 000231986 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:9,11,8,6,10,5,4,7,1,3,2/CRV:8.3,10.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s2;s10;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4446.inp" -scrdir="/scratch/" chk=000231986.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 000231986 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 5 22 7 10 7 5 6 7 12 8 13 9 14 15 16 17 18 19 20 21 11 23 24 25 26 27 1.4255 0.9936 1.3711 1.4644 1.213 1.5551 1.5415 1.5132 1.1203 1.5254 1.1163 1.5235 1.1091 1.111 1.0941 1.0991 1.0974 1.0986 1.0964 1.0961 1.514 1.1045 1.1052 1.0966 1.0972 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 14 2 2 3 5 5 5 16 16 17 6 6 6 19 19 20 2 2 2 11 11 23 10 10 10 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 22 10 6 7 12 7 12 12 4 8 13 8 13 13 9 14 15 14 15 15 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 11 23 24 23 24 24 25 26 27 26 27 27 110.9249 118.2987 110.4796 110.12 108.8843 109.1143 109.1092 109.1083 110.7313 110.3821 102.2263 111.9477 109.8 111.3518 112.3435 109.071 109.3524 109.9377 110.7749 105.0961 122.0527 109.5613 128.3769 112.346 110.1482 112.2733 107.6618 107.884 106.2352 111.8281 111.8262 111.1252 106.8243 107.5119 107.471 109.8406 108.5001 100.7841 112.6284 113.3558 110.9978 111.4416 111.7323 111.1213 107.7423 107.3279 107.2514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 10 10 7 7 7 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 6 6 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 23 23 23 24 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 5 5 7 7 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 8 13 3 4 11 23 24 1 8 13 1 8 13 1 8 13 9 14 15 9 14 15 9 14 15 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 -59.4058 65.1324 -176.3171 -2.883 178.1277 -77.5814 45.9266 162.5666 -56.5042 179.8533 55.6394 64.0987 -59.5438 176.2423 -176.312 60.0455 -64.1685 -170.2557 -48.1027 66.3215 68.5425 -169.3045 -54.8803 -50.5834 71.5696 -174.0063 141.8557 -37.0516 -96.7238 84.3689 22.4027 -156.5046 175.7639 55.7482 -62.4221 -60.3976 179.5867 61.4164 62.9455 -57.0702 -175.2406 -53.272 66.4827 -173.4214 -174.9319 -55.1773 64.9186 69.3515 -170.8938 -50.7979 -173.2454 -52.6488 67.1018 65.699 -173.7044 -53.9538 -61.3767 59.2199 178.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4670 LenP2D= 16047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.10D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00301 0.00427 0.00499 0.00560 0.00746 0.00836 0.01744 0.02089 0.03335 0.03940 0.04055 0.04685 0.04736 0.04843 0.05083 0.05428 0.05471 0.05503 0.05581 0.05623 0.05685 0.05720 0.05838 0.05967 0.07625 0.08584 0.11657 0.12391 0.13740 0.14812 0.15865 0.15984 0.16000 0.16000 0.16001 0.16004 0.16022 0.16067 0.16563 0.17077 0.18259 0.18634 0.20998 0.22003 0.22325 0.24145 0.25337 0.26613 0.29048 0.29839 0.29917 0.30505 0.31282 0.31608 0.32001 0.32493 0.32695 0.33114 0.33224 0.33592 0.33761 0.33881 0.33989 0.34037 0.34069 0.34118 0.34294 0.34583 0.36554 0.37748 0.40416 0.48964 0.51106 0.84614 RFO step: Lambda=-3.21678738D-07. 1 2 3 0.00168976 0.00000211 0.00000000 0.00000114 0.00000031 0.00000031 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.77666 1.88717 2.62243 2.83733 2.38744 2.95969 2.94680 2.87407 2.08976 2.91282 2.09019 2.91424 2.09385 2.08913 2.09076 2.08473 2.09001 2.08891 2.08991 2.08837 2.89241 2.08628 2.08128 2.08963 2.08563 2.08398 1.86860 2.04083 1.93394 1.91334 1.90082 1.93211 1.89912 1.88349 1.94460 1.94097 1.81652 1.97411 1.86878 1.91040 1.99339 1.86611 1.89398 1.91287 1.93504 1.85631 2.14150 1.96498 2.17663 1.94390 1.90759 1.94353 1.89452 1.89100 1.88162 1.95042 1.94448 1.92778 1.87659 1.87765 1.88403 1.93399 1.89079 1.80243 1.94434 1.95903 1.92734 1.91265 1.93714 1.93456 1.88784 1.88614 1.90420 -0.90407 1.31577 -2.91218 -0.03407 3.11979 -1.47982 0.65810 2.70235 -1.01442 3.06706 0.96116 1.12325 -1.07846 3.09883 -3.10282 0.97866 -1.12724 -3.09922 -0.98011 1.01572 1.05726 -3.10682 -1.11099 -1.00980 1.10930 3.10513 2.32794 -0.80110 -1.81649 1.33766 0.26005 -2.86899 3.03971 0.94647 -1.13051 -1.03983 -3.13307 1.07313 1.04225 -1.05099 -3.12797 -1.11409 0.98562 3.07943 3.07601 -1.10747 0.98634 1.03204 3.13175 -1.05763 -3.05283 -0.96886 1.15010 1.12391 -3.07531 -0.95634 -1.04773 1.03624 -3.12798 -0.00014 0.00000 0.00012 -0.00006 0.00013 0.00015 -0.00009 0.00009 -0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00009 -0.00012 0.00004 0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00009 -0.00005 -0.00005 -0.00008 0.00005 0.00010 -0.00020 0.00007 -0.00007 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00004 0.00008 0.00009 0.00006 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00006 0.00003 -0.00023 -0.00044 0.00003 -0.00012 0.00001 -0.00009 0.00018 0.00000 -0.00002 -0.00002 0.00019 -0.00008 -0.00008 0.00003 -0.00016 -0.00001 0.00001 0.00011 -0.00004 0.00012 -0.00001 0.00008 -0.00007 -0.00008 -0.00001 0.00000 0.00004 0.00000 0.00005 -0.00005 0.00003 -0.00011 0.00008 0.00001 0.00004 -0.00006 -0.00001 0.00008 0.00004 0.00003 -0.00008 -0.00015 -0.00005 0.00009 0.00003 0.00006 0.00001 0.00058 0.00044 0.00057 0.00006 -0.00054 -0.00016 -0.00016 -0.00021 -0.00035 -0.00024 -0.00018 -0.00053 -0.00042 -0.00036 -0.00059 -0.00048 -0.00042 -0.00019 -0.00016 -0.00003 0.00000 0.00003 0.00017 -0.00005 -0.00002 0.00011 -0.00060 -0.00121 -0.00071 -0.00132 -0.00055 -0.00116 0.00019 0.00020 0.00014 0.00009 0.00009 0.00004 -0.00004 -0.00004 -0.00010 -0.00053 -0.00043 -0.00043 -0.00048 -0.00039 -0.00039 -0.00067 -0.00057 -0.00057 0.00044 0.00036 0.00040 0.00048 0.00039 0.00043 0.00053 0.00044 0.00049 -0.00036 0.00004 0.00037 -0.00010 0.00009 0.00052 -0.00027 0.00023 -0.00004 0.00017 -0.00002 0.00009 -0.00003 -0.00006 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00008 0.00000 0.00004 0.00001 0.00006 -0.00004 0.00000 0.00005 0.00032 -0.00004 -0.00017 -0.00015 0.00025 -0.00022 0.00014 0.00024 0.00010 -0.00005 -0.00026 -0.00019 -0.00031 0.00015 0.00021 0.00010 -0.00008 -0.00005 0.00004 0.00010 -0.00016 -0.00016 0.00009 -0.00005 0.00008 0.00001 0.00005 -0.00016 -0.00001 0.00004 0.00005 0.00008 -0.00001 0.00009 0.00014 0.00018 0.00009 -0.00018 -0.00030 -0.00029 -0.00015 0.00029 -0.00007 0.00021 0.00000 -0.00019 0.00004 -0.00001 -0.00019 0.00123 0.00055 0.00081 0.00062 0.00005 -0.00036 0.00009 0.00004 -0.00037 0.00008 -0.00035 -0.00075 -0.00031 0.00026 0.00030 0.00042 0.00021 0.00024 0.00036 0.00041 0.00044 0.00056 -0.00235 -0.00090 -0.00208 -0.00063 -0.00200 -0.00055 0.00048 0.00043 0.00035 0.00083 0.00078 0.00069 0.00034 0.00028 0.00020 0.00122 0.00117 0.00119 0.00116 0.00111 0.00113 0.00121 0.00116 0.00118 0.00203 0.00166 0.00177 0.00173 0.00137 0.00147 0.00219 0.00183 0.00193 -0.00045 -0.00002 0.00032 -0.00018 0.00014 0.00062 -0.00047 0.00030 -0.00011 0.00019 -0.00006 0.00005 -0.00002 -0.00006 0.00004 0.00002 0.00010 0.00013 0.00006 0.00006 0.00006 0.00004 0.00001 0.00002 0.00012 0.00000 -0.00023 -0.00040 0.00034 -0.00016 -0.00016 -0.00024 0.00043 -0.00022 0.00013 0.00023 0.00029 -0.00014 -0.00034 -0.00016 -0.00046 0.00014 0.00022 0.00020 -0.00012 0.00007 0.00003 0.00018 -0.00023 -0.00024 0.00008 -0.00005 0.00012 0.00001 0.00010 -0.00021 0.00003 -0.00006 0.00014 0.00009 0.00004 0.00003 0.00012 0.00026 0.00013 -0.00015 -0.00037 -0.00044 -0.00019 0.00038 -0.00004 0.00027 0.00002 0.00038 0.00048 0.00057 -0.00013 0.00069 0.00039 0.00065 0.00040 -0.00030 -0.00060 -0.00009 -0.00049 -0.00079 -0.00028 -0.00094 -0.00124 -0.00073 0.00007 0.00013 0.00039 0.00021 0.00027 0.00053 0.00036 0.00042 0.00068 -0.00295 -0.00211 -0.00279 -0.00195 -0.00254 -0.00170 0.00068 0.00063 0.00049 0.00092 0.00087 0.00073 0.00029 0.00024 0.00010 0.00069 0.00074 0.00076 0.00068 0.00072 0.00074 0.00054 0.00059 0.00061 0.00247 0.00202 0.00217 0.00221 0.00176 0.00191 0.00272 0.00227 0.00242 2.77621 1.88715 2.62275 2.83716 2.38757 2.96031 2.94633 2.87437 2.08965 2.91301 2.09013 2.91430 2.09383 2.08907 2.09080 2.08475 2.09011 2.08903 2.08997 2.08843 2.89247 2.08632 2.08129 2.08965 2.08575 2.08398 1.86837 2.04044 1.93429 1.91317 1.90066 1.93187 1.89954 1.88327 1.94473 1.94119 1.81681 1.97397 1.86844 1.91025 1.99293 1.86625 1.89420 1.91308 1.93491 1.85637 2.14154 1.96516 2.17641 1.94366 1.90767 1.94348 1.89464 1.89101 1.88172 1.95021 1.94450 1.92772 1.87673 1.87774 1.88407 1.93402 1.89091 1.80270 1.94447 1.95888 1.92697 1.91221 1.93694 1.93495 1.88780 1.88641 1.90422 -0.90368 1.31625 -2.91162 -0.03420 3.12048 -1.47943 0.65875 2.70275 -1.01472 3.06646 0.96107 1.12276 -1.07925 3.09855 -3.10376 0.97742 -1.12796 -3.09915 -0.97998 1.01611 1.05747 -3.10655 -1.11046 -1.00945 1.10972 3.10581 2.32499 -0.80321 -1.81928 1.33572 0.25750 -2.87069 3.04038 0.94710 -1.13002 -1.03891 -3.13219 1.07386 1.04254 -1.05074 -3.12787 -1.11340 0.98636 3.08019 3.07668 -1.10674 0.98708 1.03258 3.13234 -1.05702 -3.05036 -0.96684 1.15227 1.12611 -3.07355 -0.95444 -1.04501 1.03851 -3.12556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000035 0.007695 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.400584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 5 22 7 10 7 5 6 7 12 8 13 9 14 15 16 17 18 19 20 21 11 23 24 25 26 27 1.4693 0.9986 1.3877 1.5015 1.2634 1.5662 1.5594 1.5209 1.1059 1.5414 1.1061 1.5422 1.108 1.1055 1.1064 1.1032 1.106 1.1054 1.1059 1.1051 1.5306 1.104 1.1014 1.1058 1.1037 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 5 7 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 14 2 2 3 5 5 5 16 16 17 6 6 6 19 19 20 2 2 2 11 11 23 10 10 10 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 22 10 6 7 12 7 12 12 4 8 13 8 13 13 9 14 15 14 15 15 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 11 23 24 23 24 24 25 26 27 26 27 27 107.0631 116.9312 110.8068 109.6262 108.9087 110.7017 108.8114 107.916 111.4174 111.2092 104.0789 113.1081 107.0734 109.4581 114.2129 106.9205 108.5169 109.5996 110.8694 106.3585 122.6991 112.5849 124.7119 111.3771 109.297 111.3562 108.5481 108.3466 107.8089 111.751 111.4103 110.4536 107.5207 107.5814 107.9472 110.8097 108.3343 103.2719 111.4027 112.244 110.4284 109.5869 110.9898 110.8423 108.1652 108.0676 109.1026 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 22 22 22 10 10 7 7 7 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 6 6 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 23 23 23 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 5 5 5 7 7 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 8 13 3 4 11 23 24 1 8 13 1 8 13 1 8 13 9 14 15 9 14 15 9 14 15 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 -51.7992 75.3882 -166.8558 -1.9521 178.7508 -84.7872 37.7066 154.8331 -58.122 175.7294 55.0704 64.3575 -61.7911 177.5499 -177.7783 56.0731 -64.5859 -177.5721 -56.1562 58.1964 60.5764 -178.0077 -63.6551 -57.8575 63.5583 177.911 133.3809 -45.8995 -104.0771 76.6425 14.8996 -164.3808 174.1623 54.229 -64.7736 -59.5781 -179.5114 61.486 59.7163 -60.217 -179.2196 -63.8325 56.4719 176.4383 176.2423 -63.4532 56.5131 59.1315 179.4359 -60.5977 -174.9142 -55.5117 65.8961 64.3952 -176.2023 -54.7945 -60.0303 59.3721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:9,11,8,6,10,5,4,7,1,3,2/CRV:8.3,10.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s2;s10;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297410 0.000000 2.859890 2.261982 0.000000 2.453498 2.357774 2.457707 0.000000 1.425480 3.613135 2.943954 1.555080 0.000000 2.914218 3.219804 3.229971 1.541516 2.544006 0.000000 2.966277 1.371104 1.213002 1.513219 2.515359 2.488729 0.000000 2.423563 3.862001 3.288520 2.553142 1.525449 3.908156 2.997133 0.000000 4.386360 3.186199 3.942056 2.546143 3.905774 1.523481 3.065989 5.092151 0.000000 5.335889 1.464448 2.722283 3.739805 4.859744 4.495428 2.434812 4.914903 4.303193 0.000000 5.827070 2.437582 3.165370 4.388540 5.612399 4.674275 3.107097 5.972765 4.233901 1.513990 0.000000 3.404201 2.394134 3.286905 1.120254 2.191100 2.182178 2.157466 2.795884 2.720133 3.849441 4.691841 0.000000 1.987968 4.468825 4.008525 2.200084 1.116274 2.754976 3.481521 2.193863 4.126669 5.811094 6.527780 2.554813 0.000000 3.088043 4.185987 4.166554 2.173407 2.678466 1.109123 3.441775 4.125625 2.168764 5.532776 5.773811 2.583319 2.417899 0.000000 2.628556 3.651005 3.006889 2.178476 2.831167 1.111035 2.683962 4.232512 2.180859 4.716160 4.668585 3.099761 3.164451 1.762503 0.000000 3.383757 3.914554 3.948988 2.833058 2.189324 4.253984 3.391180 1.094097 5.241204 5.015261 6.221086 2.622778 2.580750 4.411453 4.811879 0.000000 2.657191 4.936457 4.093399 3.506915 2.165681 4.705210 3.992226 1.099141 6.008220 5.929069 6.959651 3.800490 2.513482 4.763959 4.914019 1.770557 0.000000 2.739253 3.503320 2.706553 2.841429 2.190951 4.260958 2.688670 1.097397 5.330439 4.286909 5.384299 3.193026 3.119086 4.719144 4.450217 1.771652 1.756943 0.000000 4.698639 2.537771 3.525777 2.770221 4.260906 2.184640 2.715371 5.257973 1.098628 3.407267 3.183738 2.967807 4.724812 3.095574 2.604339 5.417931 6.249476 5.274821 0.000000 4.983482 3.445014 4.639563 2.871682 4.224266 2.182897 3.587916 5.278978 1.096372 4.637174 4.773242 2.600059 4.297143 2.498791 3.099894 5.204096 6.217546 5.622368 1.762463 0.000000 4.980562 4.174568 4.708650 3.499647 4.712078 2.173988 3.994344 6.016873 1.096134 5.151929 4.815045 3.765969 4.823038 2.550248 2.475899 6.235609 6.865539 6.277983 1.770090 1.767807 0.000000 0.993632 3.974449 2.135947 2.652428 2.007739 3.208740 2.612203 2.670875 4.532752 4.792875 5.218461 3.679652 2.853011 3.669894 2.760360 3.685080 3.004874 2.570093 4.618429 5.238531 5.144419 0.000000 5.216136 2.095501 2.514143 4.047416 4.863901 4.997273 2.621311 4.670899 5.089667 1.104538 2.190659 4.277522 5.908561 6.011328 5.097439 4.870557 5.583839 3.848134 4.277715 5.490112 5.954897 4.554252 0.000000 6.172269 1.992918 3.729470 4.330840 5.500816 5.134688 3.244253 5.430092 4.759868 1.105190 2.200067 4.159509 6.376293 6.106428 5.528821 5.314713 6.470202 4.860166 3.876674 4.861576 5.639622 5.718196 1.821071 0.000000 6.795983 3.398419 4.030181 5.454418 6.626640 5.766141 4.116283 6.874175 5.279580 2.169916 1.096608 5.728251 7.575849 6.867056 5.715864 7.110175 7.835914 6.188442 4.205845 5.787902 5.796851 6.116037 2.588353 2.572097 0.000000 6.137320 2.660085 3.766740 4.440496 5.834552 4.453610 3.437217 6.378967 3.678423 2.173971 1.097196 4.634597 6.622974 5.509258 4.553710 6.549816 7.409051 5.950734 2.580069 4.145034 4.146098 5.662272 3.105467 2.563565 1.771920 0.000000 5.260497 2.765617 2.657008 4.228858 5.305555 4.375713 2.924430 5.794317 4.162398 2.169223 1.100953 4.783222 6.240550 5.480771 4.120361 6.228301 6.699684 5.200407 3.213448 4.912948 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1.05642 1.08046 1.09413 1.11099 1.11857 1.12305 1.14970 1.17342 1.19241 1.21093 1.23898 1.29272 1.32880 1.34604 1.43643 1.69618 1.70646 1.76940 22.39989 22.48770 22.53349 22.59056 22.61673 22.64808 22.66770 22.68219 41.51855 41.53081 41.56468 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80553 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0.02642 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13226 0.85957 0.93904 0.89768 1.17228 1.32277 0.97492 0.40345 0.52074 0.21866 1.13236 0.85928 0.94980 0.88571 0.99477 1.23762 1.20757 0.14215 0.45468 0.38707 1.13242 0.85925 0.96815 0.83923 1.29608 1.04478 1.08079 0.44030 0.36592 0.21115 1.17428 0.81401 0.72502 0.59704 0.85553 0.88232 0.90829 0.01373 0.02302 0.15632 1.17444 0.81410 0.74190 0.55099 0.90877 0.89685 0.74005 0.17572 0.07489 0.03290 1.17428 0.81422 0.72447 0.61986 0.90082 0.83505 0.92753 0.13626 0.05889 0.19104 1.17458 0.81383 0.80695 0.25432 0.87289 0.74319 0.85176 0.03884 0.15725 0.07272 1.17421 0.81427 0.72640 0.68556 0.93196 0.87571 0.92560 0.23466 0.13907 0.23492 1.17420 0.81431 0.72347 0.68867 0.90148 0.91014 0.91395 0.17998 0.19750 0.21073 1.17441 0.81419 0.75224 0.59352 0.71996 0.93022 0.94051 0.06790 0.11880 0.15500 1.17419 0.81439 0.72765 0.67291 0.92631 0.88843 0.92163 0.21383 0.14914 0.19879 0.50509 0.26776 0.51475 0.26111 0.51275 0.27320 0.50931 0.26015 0.51385 0.27321 0.51048 0.24762 0.51346 0.25805 0.51493 0.24975 0.51444 0.27049 0.51468 0.26533 0.47460 0.16508 0.51144 0.26128 0.51504 0.26246 0.51050 0.26369 0.51117 0.26157 0.50887 0.23375 2.6443 -0.0048 1.9067 3.2600 -66.7374 -66.1005 -70.5811 1.0006 -5.3020 1.1787 1.0689 1.7058 -2.7748 1.0006 -5.3020 1.1787 45.0753 -11.4762 -24.0701 -2.1848 -0.1601 6.5010 -2.3435 -5.1043 -8.8681 1.1995 -1531.9884 -796.1299 -325.8714 107.2976 -25.0527 89.5362 55.1991 32.2487 57.4362 -385.2291 -328.2233 -192.3748 23.8698 10.9253 28.5346 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 0 144.0838 AuxInfo=1/0/N:9,11,8,6,10,5,4,7,1,3,2/CRV:8.3,10.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s2;s10;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.346991 0.000000 2.840232 2.327271 0.000000 2.508512 2.420755 2.469329 0.000000 1.469345 3.615311 2.962312 1.566200 0.000000 2.991279 3.386039 3.209238 1.559377 2.572885 0.000000 3.009665 1.387729 1.263376 1.520893 2.523144 2.534075 0.000000 2.484673 3.828228 3.441343 2.593034 1.541397 3.960109 3.055349 0.000000 4.446684 3.399324 3.851019 2.604311 3.973527 1.542150 3.079997 5.192352 0.000000 5.350195 1.501453 2.764337 3.815088 4.861438 4.669968 2.463243 4.892690 4.510437 0.000000 6.038274 2.495990 3.332402 4.525929 5.747907 4.918928 3.225689 6.088956 4.387972 1.530596 0.000000 3.447112 2.423748 3.309015 1.105853 2.190533 2.183272 2.137943 2.801290 2.828769 3.920707 4.752867 0.000000 2.042811 4.454701 3.995773 2.166476 1.106080 2.730418 3.459081 2.176048 4.172367 5.805915 6.639102 2.514437 0.000000 3.263266 4.275975 4.176637 2.159887 2.735566 1.108020 3.466437 4.156487 2.179979 5.651911 5.976096 2.498378 2.426805 0.000000 2.605799 3.891910 3.014585 2.179178 2.776670 1.105520 2.791512 4.239068 2.194331 4.977896 5.095742 3.086653 3.033233 1.771970 0.000000 3.446385 3.884064 4.128380 2.860751 2.200731 4.273997 3.454005 1.106382 5.342162 5.027453 6.308288 2.619568 2.532984 4.361873 4.795196 0.000000 2.689730 4.902996 4.230763 3.537318 2.171823 4.740845 4.046014 1.103190 6.093113 5.895759 7.087124 3.807247 2.503197 4.798479 4.881515 1.793774 0.000000 2.804269 3.419016 2.905117 2.875262 2.200169 4.328324 2.744024 1.105988 5.415330 4.205265 5.474611 3.176959 3.105657 4.769109 4.514273 1.793770 1.785096 0.000000 4.693889 2.964843 3.412481 2.916141 4.357559 2.205351 2.806939 5.447229 1.105402 3.780789 3.407628 3.249495 4.796240 3.111420 2.556323 5.671415 6.399040 5.446160 0.000000 5.064569 3.389881 4.436110 2.854729 4.291400 2.201475 3.429318 5.328009 1.105933 4.577185 4.586537 2.631683 4.405529 2.561254 3.119039 5.246696 6.285786 5.600746 1.783556 0.000000 5.058526 4.477585 4.718199 3.553635 4.758384 2.188749 4.095805 6.097094 1.105119 5.501271 5.183722 3.820828 4.804858 2.501819 2.545867 6.285249 6.920399 6.386265 1.783591 1.788180 0.000000 0.998647 3.915267 2.031137 2.600877 2.004342 3.167763 2.556260 2.768872 4.434489 4.701094 5.331925 3.622046 2.860768 3.733443 2.678938 3.769247 3.124670 2.687662 4.440404 5.120074 5.108366 0.000000 5.089300 2.125098 2.447756 4.060143 4.799214 5.040130 2.591179 4.665008 5.153320 1.104010 2.189713 4.346116 5.841547 6.028434 5.173223 4.965831 5.554170 3.799843 4.446660 5.364471 6.135121 4.330038 0.000000 6.161783 2.055876 3.753816 4.451628 5.486115 5.410910 3.279996 5.311098 5.171041 1.101364 2.198183 4.302803 6.375507 6.307982 5.864155 5.239353 6.324851 4.631754 4.519843 5.019499 6.185270 5.588451 1.811254 0.000000 6.945991 3.449030 4.145584 5.575605 6.720403 6.009070 4.205754 6.939578 5.466292 2.168009 1.105785 5.794744 7.655848 7.074352 6.128834 7.165267 7.904308 6.217211 4.455117 5.652368 6.214202 6.169628 2.554511 2.537246 0.000000 6.491334 2.728040 4.008069 4.658315 6.055393 4.861105 3.615453 6.510307 4.021639 2.184264 1.103669 4.718867 6.824086 5.850056 5.192269 6.602073 7.561770 6.039223 3.063093 4.049204 4.747027 5.902408 3.107304 2.553360 1.789356 0.000000 5.532111 2.807912 2.866492 4.337578 5.484660 4.515110 3.050536 6.020387 4.074968 2.181745 1.102797 4.801464 6.375784 5.614528 4.472369 6.408605 6.954441 5.443788 3.038339 4.533649 4.761175 4.774261 2.511338 3.110874 1.787547 1.797465 0.000000 1.4107263 0.7375944 0.5898234 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4655 LenP2D= 15967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.50D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.121296606496 -539.233210138518 -0.111913532022 -539.342137594571 -0.108927456053 -538.501490282188 0.840647312383 -539.336357757545 -0.834867475357 -539.434913181602 -0.098555424057 -539.435856579553 -0.000943397951 -539.436090198822 -0.000233619269 -539.436113673689 -0.000023474867 -539.436114771874 -0.000001098185 -539.436207861199 -0.000093089325 -539.436208014358 -0.000000153160 -539.436207940510 0.000000073849 -539.436208055588 -0.000000115078 -539.436208057282 -0.000000001695 -539.436208057402 -0.000000000119 -539.436208057416 -0.000000000014 -539.436208057418 -0.000000000002 -539.436208057 18 5.373586126289e+02 -2.641080054375e+03 8.741377957846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04032982e+00 -1.87642079e-03 7.50140799e-01 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 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011092748 -0.006610387 -0.030217432 -0.001340946 -0.003313082 0.018946441 -0.002500650 0.018250243 -0.068511009 -0.011302234 0.001526982 0.009506710 0.001357052 0.001571849 0.011355723 -0.005430663 -0.006492694 -0.005597775 -0.006068432 -0.012463197 0.059759552 -0.006252818 0.008606854 0.002700811 0.004769343 -0.006437814 0.000250573 0.006264357 0.006215525 0.006355082 0.002826630 -0.005807912 -0.008878286 0.000604548 -0.001336399 -0.009356473 0.008397993 0.002930214 0.003300676 0.000709370 0.001986988 0.000736572 0.000360558 0.001663736 0.002805641 0.001364106 0.000884932 0.008005099 -0.003836613 0.000374117 -0.000716830 0.005367911 -0.000536626 -0.003004078 0.003004134 0.000390005 -0.001320734 -0.000589648 0.001107307 0.006256860 -0.001125372 -0.006043456 -0.001402808 0.002062823 0.000517966 0.003026426 0.002820396 0.000063342 -0.000951557 0.004602325 0.001697005 -0.005639757 0.005396025 0.002308982 -0.000763358 0.000733144 -0.002447407 0.004869062 -0.001100592 0.001392926 -0.001515132 0.068511009 0.012010528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.446679397178 -539.446689136639 -0.000009739460 -539.446687049943 0.000002086696 -539.446689379570 -0.000002329627 -539.446689453356 -0.000000073786 -539.446689456772 -0.000000003416 -539.446689457226 -0.000000000454 -539.446689457238 -0.000000000013 -539.446689457249 -0.000000000010 -539.446689457 9 5.368025483075e+02 -2.618209776612e+03 8.630630212637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814728 -18.770800 -18.736907 -10.035540 -9.963685 -9.951253 -9.920766 -9.900928 -9.900472 -9.885667 -9.883038 -1.015637 -0.938315 -0.908184 -0.742567 -0.704737 -0.677083 -0.634846 -0.598265 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85949 0.94380 0.91358 1.13972 1.33650 0.96435 0.38239 0.53697 0.24088 1.13243 0.85923 0.95428 0.89742 0.98984 1.22783 1.19119 0.16653 0.45052 0.38784 1.13251 0.85918 0.97045 0.86534 1.28703 1.04800 1.04710 0.45676 0.39540 0.21915 1.17430 0.81403 0.72552 0.60587 0.84689 0.87718 0.91242 0.03550 0.03267 0.16678 1.17449 0.81409 0.74089 0.56150 0.90190 0.88928 0.73369 0.16922 0.06092 0.04223 1.17430 0.81423 0.72452 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0.236129 0.206106 0.241503 0.221996 0.225062 0.212946 0.219486 0.358142 0.236316 0.225920 0.220764 0.228057 0.250024 0.00000 1.15448099e+00 -4.82214772e-02 8.99932935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9344 -0.1226 2.2874 3.7226 -66.2168 -65.6990 -71.4940 2.2617 -6.3246 0.9919 1.5865 2.1043 -3.6907 2.2617 -6.3246 0.9919 52.1130 -12.3122 -20.3884 -0.8212 0.3290 8.1507 -1.1047 -5.6133 -7.8160 -1.1806 -1581.6892 -838.2902 -323.0208 107.0119 -31.8759 84.2885 45.8229 30.0040 50.4671 -399.5184 -339.5986 -197.4651 24.0256 9.0800 27.0860 0 -539.4466895 4.908E-9 5.39E-5 1.1795129,1.5644604,-2.7439734,1.681502,-4.7021737,0.7374305 C01 [X(C8H16O3)] 1.154481 -0.0482215 0.8999329 @ -0.000015036 0.000002566 0.000102637 0.000151453 0.000042910 0.000100383 0.000011717 0.000014267 -0.000128249 -0.000029695 -0.000213903 0.000105017 -0.000106033 0.000046473 -0.000222389 -0.000011776 0.000079602 -0.000041365 0.000005943 -0.000068187 0.000011702 -0.000032004 0.000067369 0.000024917 0.000031932 0.000003732 0.000023401 -0.000083608 -0.000024682 0.000026224 -0.000029230 -0.000037064 -0.000078835 0.000010419 0.000014153 -0.000029948 0.000024647 0.000003150 0.000009609 0.000001901 0.000009523 -0.000007170 0.000005985 -0.000014672 0.000019019 0.000004216 -0.000022721 0.000018445 -0.000006964 -0.000003153 0.000004329 0.000012109 -0.000003515 -0.000008338 0.000017235 0.000023005 -0.000023074 -0.000005187 -0.000003011 0.000013688 -0.000012200 -0.000010638 -0.000010171 0.000017289 0.000023189 0.000041244 -0.000002543 0.000024648 0.000007381 0.000022783 0.000027721 -0.000025158 0.000012204 0.000035402 0.000038446 -0.000005890 -0.000013970 0.000026726 0.000010335 -0.000002194 0.000001527 144.0838 AuxInfo=1/0/N:9,11,8,6,10,5,4,7,1,3,2/CRV:8.3,10.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s2;s10;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000231986 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,11,8,6,10,5,4,7,1,3,2/CRV:8.3,10.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s2;s10;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-353.inp" -scrdir="/scratch/" chk=000231986-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231986 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000226 0.000059 0.093913 0.033335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.859767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.8975613415 142 328 142 44 44 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 27 27 27 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 0 144.0838 AuxInfo=1/0/N:9,11,8,6,10,5,4,7,1,3,2/CRV:8.3,10.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s2;s10;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.346991 0.000000 2.840232 2.327270 0.000000 2.508511 2.420755 2.469329 0.000000 1.469344 3.615311 2.962312 1.566200 0.000000 2.991279 3.386039 3.209238 1.559377 2.572884 0.000000 3.009664 1.387729 1.263376 1.520892 2.523143 2.534075 0.000000 2.484673 3.828228 3.441343 2.593034 1.541397 3.960109 3.055349 0.000000 4.446683 3.399324 3.851019 2.604311 3.973526 1.542150 3.079996 5.192352 0.000000 5.350194 1.501452 2.764336 3.815088 4.861438 4.669968 2.463244 4.892690 4.510437 0.000000 6.038273 2.495990 3.332401 4.525929 5.747906 4.918928 3.225689 6.088956 4.387972 1.530596 0.000000 3.447111 2.423748 3.309015 1.105853 2.190533 2.183271 2.137942 2.801290 2.828769 3.920707 4.752867 0.000000 2.042811 4.454701 3.995773 2.166476 1.106080 2.730417 3.459080 2.176049 4.172367 5.805915 6.639101 2.514436 0.000000 3.263266 4.275975 4.176637 2.159886 2.735565 1.108020 3.466437 4.156487 2.179979 5.651911 5.976096 2.498378 2.426804 0.000000 2.605799 3.891911 3.014585 2.179177 2.776670 1.105520 2.791512 4.239069 2.194331 4.977896 5.095742 3.086653 3.033233 1.771970 0.000000 3.446385 3.884064 4.128380 2.860751 2.200731 4.273997 3.454004 1.106382 5.342162 5.027453 6.308288 2.619568 2.532984 4.361873 4.795197 0.000000 2.689730 4.902996 4.230763 3.537318 2.171823 4.740845 4.046014 1.103190 6.093112 5.895759 7.087124 3.807247 2.503197 4.798479 4.881516 1.793773 0.000000 2.804269 3.419016 2.905117 2.875263 2.200169 4.328324 2.744024 1.105988 5.415330 4.205265 5.474611 3.176959 3.105657 4.769109 4.514274 1.793770 1.785096 0.000000 4.693888 2.964843 3.412480 2.916140 4.357558 2.205350 2.806938 5.447229 1.105402 3.780790 3.407628 3.249494 4.796239 3.111419 2.556323 5.671415 6.399039 5.446159 0.000000 5.064568 3.389882 4.436110 2.854729 4.291399 2.201475 3.429317 5.328010 1.105934 4.577185 4.586537 2.631683 4.405529 2.561254 3.119039 5.246696 6.285786 5.600747 1.783556 0.000000 5.058526 4.477586 4.718199 3.553635 4.758384 2.188749 4.095805 6.097094 1.105120 5.501271 5.183723 3.820828 4.804858 2.501819 2.545867 6.285250 6.920399 6.386266 1.783591 1.788181 0.000000 0.998647 3.915267 2.031138 2.600877 2.004342 3.167764 2.556260 2.768873 4.434489 4.701094 5.331925 3.622046 2.860768 3.733443 2.678939 3.769247 3.124670 2.687663 4.440404 5.120075 5.108367 0.000000 5.089300 2.125097 2.447756 4.060143 4.799214 5.040129 2.591180 4.665008 5.153320 1.104009 2.189713 4.346116 5.841546 6.028434 5.173223 4.965831 5.554170 3.799844 4.446659 5.364471 6.135122 4.330039 0.000000 6.161782 2.055876 3.753815 4.451628 5.486116 5.410910 3.279996 5.311098 5.171041 1.101364 2.198183 4.302803 6.375507 6.307982 5.864156 5.239354 6.324851 4.631754 4.519843 5.019499 6.185271 5.588452 1.811253 0.000000 6.945991 3.449029 4.145583 5.575605 6.720402 6.009070 4.205754 6.939577 5.466291 2.168009 1.105785 5.794744 7.655848 7.074352 6.128834 7.165267 7.904308 6.217211 4.455117 5.652368 6.214202 6.169628 2.554510 2.537246 0.000000 6.491333 2.728039 4.008068 4.658314 6.055392 4.861105 3.615453 6.510306 4.021639 2.184264 1.103669 4.718866 6.824085 5.850055 5.192269 6.602072 7.561769 6.039222 3.063093 4.049203 4.747027 5.902408 3.107303 2.553359 1.789357 0.000000 5.532110 2.807912 2.866491 4.337577 5.484659 4.515110 3.050536 6.020387 4.074967 2.181745 1.102797 4.801463 6.375783 5.614527 4.472369 6.408605 6.954440 5.443788 3.038339 4.533648 4.761175 4.774260 2.511337 3.110874 1.787547 1.797465 0.000000 C8H16O3 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 0 144.0838 AuxInfo=1/0/N:9,11,8,6,10,5,4,7,1,3,2/CRV:8.3,10.1/rA:27OOO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s2;s10;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4107264 0.7375945 0.5898235 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= 4851 NPrTT= 24150 LenC2= 4655 LenP2D= 15967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.50D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.138302401088 -539.241148648037 -0.102846246949 -539.301040827354 -0.059892179317 -538.792661296918 0.508379530436 -539.401969718533 -0.609308421615 -539.432678114220 -0.030708395687 -539.446046872588 -0.013368758368 -539.446697874199 -0.000651001611 -539.446709588794 -0.000011714595 -539.446710855158 -0.000001266364 -539.446687102939 0.000023752219 -539.446687306521 -0.000000203583 -539.446687275179 0.000000031343 -539.446687312486 -0.000000037307 -539.446687314848 -0.000000002362 -539.446687314925 -0.000000000077 -539.446687314925 0.000000000000 -539.446687314932 -0.000000000006 -539.446687315 18 5.368025060407e+02 -2.618209640157e+03 8.630628854596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016718. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 9.85D+01 4.15D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 1.30D+01 8.05D-01. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 3.37D-02 1.80D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 1.03D-05 2.91D-04. 38 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 5.65D-10 2.48D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 2.74D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.822 -2.104 93.385 -1.259 -0.456 85.102 159.782 -8.468 134.534 -10.752 -10.718 166.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.700S 2017-12-20T19:35:34.000+01:00 -18.81475 -18.77081 -18.73691 -10.03555 -9.96369 -9.95125 -9.92076 -9.90093 -9.90046 -9.88566 -9.88304 -1.01564 -0.93832 -0.90819 -0.74257 -0.70474 -0.67708 -0.63485 -0.59826 -0.54697 -0.54210 -0.49750 -0.46161 -0.43688 -0.43328 -0.40638 -0.40559 -0.38993 -0.38092 -0.37010 -0.36797 -0.35384 -0.34629 -0.34406 -0.33450 -0.31523 -0.31045 -0.30195 -0.29457 -0.29031 -0.26597 -0.26419 -0.23144 -0.20438 -0.05677 0.04551 0.07180 0.08243 0.08611 0.10172 0.10542 0.11206 0.12501 0.13434 0.14127 0.14460 0.15341 0.15511 0.16001 0.16680 0.17849 0.18178 0.18294 0.18843 0.19160 0.20173 0.20860 0.21885 0.22503 0.23585 0.25511 0.26345 0.26886 0.28014 0.28437 0.28795 0.29447 0.31043 0.31919 0.34069 0.35981 0.37100 0.37954 0.38896 0.40910 0.41877 0.43525 0.44873 0.47366 0.49402 0.49898 0.51634 0.54307 0.56234 0.60987 0.65821 0.69858 0.70288 0.72099 0.79687 0.81715 0.82473 0.86021 0.86931 0.89835 0.90954 0.92283 0.95631 0.97970 1.00005 1.01871 1.03463 1.05317 1.05852 1.07130 1.07720 1.09848 1.10843 1.12446 1.13322 1.14997 1.16726 1.19880 1.22478 1.27269 1.29413 1.32761 1.42388 1.68728 1.70837 1.74014 22.38729 22.48259 22.53170 22.58824 22.60601 22.63885 22.65296 22.66690 41.50660 41.52549 41.55080 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 O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.450025 -0.257065 -0.280839 -0.191019 -0.088188 -0.360571 0.243226 -0.714162 -0.699852 -0.266675 -0.666393 0.226980 0.217412 0.204694 0.236124 0.206109 0.241495 0.221984 0.225069 0.212914 0.219468 0.358140 0.236287 0.225916 0.220795 0.228108 0.250070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.091886 -0.257065 -0.280839 0.035961 0.129224 0.080247 0.243226 -0.044573 -0.042401 0.195527 0.032580 0.00000 1.13241021e+00 5.67396569e-02 -9.26803913e-01 1.11821676e+02 -2.10404245e+00 9.33850123e+01 -1.25861144e+00 -4.55822392e-01 8.51018988e+01 -22.7696 -6.9896 -0.0008 -0.0008 -0.0007 8.8730 29.4560 53.8026 74.4164 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 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 28.2560 53.5293 74.3924 94.1142 107.1366 151.9402 171.0621 185.7232 219.6194 230.0484 257.2410 300.1784 319.7836 330.9773 389.1476 425.9619 469.7976 524.4641 549.6736 678.4986 718.2985 758.9650 793.1643 810.7198 827.9427 864.7430 910.4112 940.3268 1003.8041 1010.0102 1041.9622 1063.1578 1091.9328 1097.2844 1112.6441 1129.9480 1141.4507 1155.7621 1230.9795 1242.5817 1276.6003 1278.2591 1317.6208 1323.0285 1346.0158 1365.9598 1381.7994 1389.9776 1395.7544 1398.3621 1454.0550 1462.2040 1464.6159 1469.7807 1477.0376 1477.8671 1481.3877 1485.5485 1599.1313 2978.0033 2978.9786 2989.1814 2993.7679 3019.3362 3028.1261 3032.0799 3051.2399 3072.8617 3076.6108 3079.6762 3088.8752 3094.1477 3095.0344 3121.7898 3430.5334 3.5790 2.7983 2.4046 4.1817 2.5950 3.0775 3.2860 1.9035 1.1259 1.2196 1.4217 3.9289 3.2312 3.5069 2.8393 3.8146 2.8658 2.4331 1.2822 2.7969 4.4229 1.6149 3.0547 1.2876 2.7318 2.0942 2.0656 2.1940 1.8771 2.6503 1.7051 2.3497 1.9835 2.0449 2.0487 2.7449 2.3686 1.7167 1.4858 1.3438 1.1884 1.1285 1.4015 1.3875 1.2832 1.4583 1.2242 1.2303 1.2112 1.2266 1.1066 1.0598 1.0431 1.0640 1.0437 1.0494 1.0685 1.0501 7.1079 1.0362 1.0358 1.0633 1.0360 1.0856 1.0858 1.0596 1.0976 1.0991 1.0994 1.1001 1.0974 1.0989 1.1030 1.1066 1.0655 0.0017 0.0047 0.0078 0.0218 0.0175 0.0419 0.0567 0.0387 0.0320 0.0380 0.0554 0.2086 0.1947 0.2263 0.2533 0.4078 0.3727 0.3943 0.2283 0.7586 1.3445 0.5481 1.1323 0.4986 1.1033 0.9227 1.0087 1.1430 1.1144 1.5929 1.0907 1.5648 1.3934 1.4506 1.4943 2.0649 1.8183 1.3510 1.3265 1.2224 1.1411 1.0864 1.4336 1.4309 1.3697 1.6032 1.3771 1.4004 1.3903 1.4132 1.3784 1.3350 1.3183 1.3543 1.3415 1.3504 1.3816 1.3654 10.7093 5.4144 5.4156 5.5980 5.4705 5.8310 5.8661 5.7396 6.0206 6.1145 6.1314 6.1475 6.1690 6.1987 6.2251 6.3539 7.3883 0.2526 0.5052 0.6613 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