Gaussian 09 GINC-KIMIK2030 CBGUSER 000283808 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2444999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,9,13,15,14,16,8,12,10,11,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:40SOOO1O1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3s6;s6;s8;s7;s7;s2s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s6;s8;s8;s9;s9;s12;s12;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21477.inp" -scrdir="/scratch/" chk=000283808.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 000283808 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 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 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 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 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 4 5 6 12 7 30 7 8 23 10 11 9 24 25 12 26 27 13 15 14 16 28 29 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.7005 1.4492 1.4294 1.7856 1.4317 1.4426 0.9964 1.5531 1.533 1.1186 1.5283 1.5234 1.5331 1.112 1.1103 1.5305 1.1094 1.1085 1.4031 1.401 1.4015 1.4031 1.1076 1.108 1.3963 1.0893 1.398 1.0925 1.3987 1.0947 1.3968 1.0905 1.3995 1.0883 1.3976 1.0895 1.3971 1.0892 1.3989 1.089 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 4 4 5 1 7 1 1 1 7 7 8 3 3 3 6 6 10 6 6 6 9 9 24 8 8 8 12 12 26 7 7 13 7 7 14 2 2 2 9 9 28 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 12 30 7 8 23 8 23 23 6 10 11 10 11 11 9 24 25 24 25 25 12 26 27 26 27 27 13 15 15 14 16 16 9 28 29 28 29 29 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 105.3621 102.6166 100.653 123.7147 107.9129 113.5038 114.4678 113.0393 107.3864 106.935 110.1299 114.7371 109.007 108.5879 104.8855 104.3176 110.2926 111.2295 115.4482 109.9762 112.1646 110.3593 110.1314 110.2791 108.6632 104.9855 112.4273 110.0842 109.6131 109.4506 109.4908 105.5425 120.3181 120.0149 119.6662 119.6839 120.9202 119.3495 109.7955 103.1582 109.2458 112.2075 112.7495 109.2297 120.1003 120.4124 119.4856 120.2722 119.9498 119.7659 120.0523 119.8346 120.1089 120.2794 120.0577 119.658 120.1527 119.9012 119.946 120.1751 119.7516 120.0719 120.1972 119.658 120.1435 120.1587 119.886 119.9542 119.8313 120.0364 120.132 119.7471 120.1512 120.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 4 5 6 2 2 2 4 4 4 5 5 5 1 1 1 30 30 30 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 3 3 6 6 11 11 3 3 6 6 10 10 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 6 6 6 6 6 6 6 6 6 12 12 12 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 12 12 12 7 8 23 7 8 23 7 8 23 9 28 29 6 10 11 3 10 11 3 10 11 3 10 11 9 24 25 9 24 25 9 24 25 13 15 13 15 13 15 14 16 14 16 14 16 12 26 27 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 -51.8757 177.48 60.2252 -179.3513 -55.7295 62.0775 -69.2245 54.3973 172.2043 71.7335 -164.6447 -46.8378 -63.0862 177.1336 61.0375 66.6311 -176.3342 -58.2813 23.8155 -88.3801 145.4102 -94.8918 152.9125 26.7029 143.1089 30.9132 -95.2964 60.865 -62.5265 -177.9802 179.8256 56.434 -59.0196 -57.9478 178.6606 63.207 -174.6621 5.6738 -62.1071 118.2289 67.0683 -112.5958 -8.9068 173.5867 -127.5449 54.9486 105.6094 -71.8971 -61.8915 60.4167 176.0854 61.5451 -176.1467 -60.478 176.1126 -61.5793 54.0894 59.8772 173.9729 -62.1826 -62.7886 51.3071 175.1516 -178.0304 -63.9347 59.9099 -179.6424 -0.113 0.0229 179.5522 179.7048 -1.0414 0.0385 179.2923 -179.0283 -0.294 -1.4823 177.2519 178.9319 -0.2616 1.4172 -177.7763 -0.0612 -179.9613 -179.5949 0.505 0.5419 -179.8877 -178.1947 1.3757 -0.0619 179.5218 -179.3136 0.2701 -0.4105 179.9823 178.7862 -0.8209 0.0379 -179.7564 179.9379 0.1436 0.4769 179.9775 -179.0921 0.4084 0.0237 179.8178 -179.558 0.2361 -0.5421 179.9571 179.0648 -0.4361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 13431 LenP2D= 42719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.25D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00347 0.00603 0.00757 0.01010 0.01157 0.01445 0.01702 0.01884 0.01993 0.02083 0.02089 0.02093 0.02109 0.02110 0.02111 0.02114 0.02115 0.02118 0.02120 0.02121 0.02136 0.02164 0.02289 0.02358 0.02809 0.03109 0.03582 0.04409 0.04580 0.04962 0.05340 0.05734 0.06022 0.06501 0.07710 0.07829 0.08284 0.08491 0.08873 0.09065 0.10242 0.10654 0.11569 0.11858 0.12611 0.14670 0.15243 0.15824 0.15955 0.15970 0.15999 0.16001 0.16003 0.16005 0.16034 0.16103 0.16323 0.16837 0.17925 0.20212 0.21149 0.21198 0.21830 0.22002 0.22015 0.22097 0.22284 0.23458 0.24209 0.25735 0.27226 0.28294 0.28690 0.29182 0.29789 0.30920 0.31309 0.32057 0.32310 0.32599 0.32705 0.32792 0.32849 0.32917 0.33102 0.34436 0.34562 0.34875 0.34899 0.34922 0.34942 0.34967 0.34992 0.35016 0.35233 0.35886 0.38030 0.41795 0.41847 0.42088 0.42304 0.44095 0.44928 0.45614 0.45664 0.45887 0.45996 0.46115 0.46245 0.46562 0.48313 0.50763 0.93068 RFO step: Lambda=-5.27439438D-07. 1 2 0.00088492 0.00000076 0.00000056 0.00000035 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 R37 R38 R39 R40 R41 R42 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.53726 3.09891 3.03517 3.80792 2.80546 2.76590 1.90426 2.96413 2.90964 2.08351 2.92182 2.93406 2.92083 2.08914 2.09225 2.90081 2.09187 2.09253 2.67781 2.67978 2.67486 2.67876 2.08755 2.09439 2.66858 2.07019 2.67024 2.06497 2.66519 2.06743 2.66801 2.07052 2.66827 2.06984 2.67185 2.07082 2.67259 2.07055 2.67278 2.07053 2.07044 2.07057 1.92027 1.77972 1.75810 2.10213 1.82304 2.04823 1.96583 1.88656 1.88180 1.86332 1.74927 1.98391 1.98664 1.97622 1.89915 1.93183 1.86121 1.99787 1.84805 1.91918 2.03779 1.89318 1.83878 1.92428 1.90775 1.85170 1.96640 1.93553 1.88656 1.90303 1.89820 1.87132 2.15416 2.05285 2.07437 2.09427 2.10367 2.08516 1.93225 1.79106 1.92166 1.95764 1.95382 1.90068 2.10329 2.11913 2.06041 2.09642 2.06917 2.11748 2.10544 2.07131 2.10642 2.09927 2.10207 2.08135 2.10023 2.08553 2.09731 2.10101 2.08787 2.09431 2.09817 2.08968 2.09533 2.09808 2.08933 2.09572 2.08487 2.09848 2.09980 2.08636 2.09948 2.09731 -1.01649 3.01623 0.90061 -2.90894 -0.77103 1.29233 -0.91708 1.22084 -2.99899 1.46107 -2.68420 -0.62085 -1.13173 3.05942 1.03809 -0.97139 1.23839 -2.95766 1.18012 -0.99116 -3.10819 -0.88180 -3.05308 1.11308 3.10401 0.93272 -1.18430 0.95567 -1.23036 3.07615 3.02822 0.84218 -1.13449 -0.95251 -3.13855 1.16797 -2.69112 0.51595 -0.53729 2.66978 1.54014 -1.53598 0.11096 -3.04458 -1.90987 1.21777 2.20627 -0.94928 -1.16510 0.97352 3.02016 1.00521 -3.13936 -1.09272 3.03424 -1.11033 0.93631 1.19174 -3.10233 -0.95961 -0.96502 1.02410 -3.11637 -3.00022 -1.01111 1.13161 -3.07912 0.09171 -0.00375 -3.11612 3.08177 -0.06398 0.00256 3.13999 3.13170 -0.02637 0.00391 3.12903 -3.12209 0.05367 0.00562 -3.10181 0.00486 -3.11999 3.11819 -0.00666 -0.01207 3.12844 -3.13673 0.00378 -0.00245 3.13718 -3.13979 -0.00017 -0.00707 -3.13703 3.10076 -0.02920 -0.00466 -3.13681 3.12007 -0.01208 0.01060 -3.13958 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-0.00014 -0.00041 -0.00031 -0.00028 -0.00142 -0.00172 -0.00154 -0.00210 -0.00202 -0.00185 0.00053 0.00026 0.00000 0.00070 0.00043 0.00017 0.00011 -0.00015 -0.00041 0.00055 -0.00005 0.00053 0.00042 -0.00018 0.00040 0.00092 0.00032 0.00090 0.00036 0.00025 0.00039 0.00028 0.00055 0.00044 0.00104 0.00001 0.00138 0.00036 0.00127 0.00024 0.00010 -0.00008 0.00001 0.00050 0.00031 0.00040 0.00033 0.00015 0.00024 -0.00006 0.00003 0.00009 -0.00005 0.00004 0.00010 -0.00013 -0.00003 0.00003 0.00014 -0.00033 0.00025 -0.00023 -0.00020 -0.00014 -0.00030 -0.00024 -0.00039 -0.00044 0.00064 0.00059 0.00045 0.00057 -0.00057 -0.00044 -0.00006 -0.00017 0.00040 0.00029 -0.00037 -0.00004 -0.00032 0.00000 0.00016 -0.00007 0.00010 -0.00012 0.00022 0.00003 0.00009 -0.00010 -0.00008 -0.00024 0.00003 -0.00013 0.00002 0.00026 -0.00031 -0.00007 0.00003 0.00019 0.00026 0.00042 0.00005 -0.00018 0.00025 0.00001 3.53699 3.09904 3.03473 3.80893 2.80524 2.76642 1.90439 2.96376 2.90936 2.08368 2.92196 2.93379 2.92072 2.08911 2.09236 2.90081 2.09186 2.09250 2.67793 2.67967 2.67474 2.67874 2.08758 2.09443 2.66851 2.07014 2.67026 2.06490 2.66519 2.06741 2.66793 2.07057 2.66831 2.06983 2.67178 2.07080 2.67244 2.07054 2.67277 2.07050 2.07041 2.07054 1.92139 1.77933 1.75713 2.10150 1.82282 2.04932 1.96593 1.88640 1.88169 1.86313 1.74896 1.98413 1.98669 1.97644 1.89901 1.93212 1.86081 1.99786 1.84807 1.91938 2.03792 1.89315 1.83848 1.92467 1.90786 1.85134 1.96624 1.93569 1.88648 1.90289 1.89840 1.87136 2.15412 2.05286 2.07440 2.09498 2.10299 2.08512 1.93178 1.79118 1.92174 1.95802 1.95394 1.90044 2.10318 2.11923 2.06044 2.09637 2.06941 2.11729 2.10547 2.07096 2.10675 2.09938 2.10185 2.08146 2.10029 2.08553 2.09725 2.10110 2.08774 2.09434 2.09815 2.08959 2.09544 2.09803 2.08927 2.09583 2.08487 2.09843 2.09985 2.08630 2.09951 2.09734 -1.01455 3.01855 0.90225 -2.91000 -0.77199 1.29141 -0.91735 1.22065 -2.99913 1.46066 -2.68452 -0.62112 -1.13315 3.05770 1.03655 -0.97349 1.23637 -2.95951 1.18065 -0.99090 -3.10818 -0.88110 -3.05265 1.11325 3.10412 0.93257 -1.18472 0.95622 -1.23041 3.07668 3.02863 0.84200 -1.13410 -0.95159 -3.13822 1.16887 -2.69076 0.51620 -0.53689 2.67006 1.54069 -1.53554 0.11201 -3.04457 -1.90849 1.21812 2.20754 -0.94904 -1.16500 0.97344 3.02016 1.00571 -3.13904 -1.09232 3.03457 -1.11018 0.93655 1.19168 -3.10229 -0.95952 -0.96507 1.02414 -3.11627 -3.00035 -1.01114 1.13164 -3.07897 0.09137 -0.00350 -3.11634 3.08157 -0.06413 0.00226 3.13975 3.13131 -0.02680 0.00455 3.12962 -3.12164 0.05424 0.00505 -3.10225 0.00480 -3.12016 3.11859 -0.00637 -0.01244 3.12839 -3.13705 0.00378 -0.00229 3.13711 -3.13969 -0.00029 -0.00684 -3.13700 3.10086 -0.02930 -0.00475 -3.13705 3.12010 -0.01221 0.01062 -3.13932 -3.13020 0.00304 0.00350 3.13580 -3.13590 -0.00360 -0.00099 -3.13424 3.12913 -0.00412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000032 0.003917 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.006412e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 4 5 6 12 7 30 7 8 23 10 11 9 24 25 12 26 27 13 15 14 16 28 29 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.8718 1.6399 1.6061 2.0151 1.4846 1.4637 1.0077 1.5686 1.5397 1.1025 1.5462 1.5526 1.5456 1.1055 1.1072 1.535 1.107 1.1073 1.417 1.4181 1.4155 1.4175 1.1047 1.1083 1.4121 1.0955 1.413 1.0927 1.4104 1.094 1.4119 1.0957 1.412 1.0953 1.4139 1.0958 1.4143 1.0957 1.4144 1.0957 1.0956 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 4 4 5 1 7 1 1 1 7 7 8 3 3 3 6 6 10 6 6 6 9 9 24 8 8 8 12 12 26 7 7 13 7 7 14 2 2 2 9 9 28 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 12 30 7 8 23 8 23 23 6 10 11 10 11 11 9 24 25 24 25 25 12 26 27 26 27 27 13 15 15 14 16 16 9 28 29 28 29 29 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 110.0235 101.9707 100.7316 120.4431 104.4523 117.3551 112.6336 108.0918 107.8194 106.7603 100.226 113.6694 113.826 113.2292 108.8135 110.6856 106.6397 114.4696 105.8855 109.9607 116.7568 108.4712 105.3544 110.2532 109.3063 106.0947 112.6664 110.8975 108.092 109.0357 108.7586 107.2189 123.4244 117.6194 118.8526 119.993 120.5313 119.471 110.7097 102.6202 110.1031 112.1644 111.9455 108.9011 120.5096 121.4175 118.0526 120.1159 118.5544 121.3228 120.633 118.6776 120.689 120.2795 120.4395 119.2525 120.3341 119.492 120.1669 120.3788 119.6263 119.9949 120.216 119.73 120.0538 120.211 119.7099 120.0757 119.454 120.2341 120.3097 119.5396 120.2914 120.1671 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 4 5 6 2 2 2 4 4 4 5 5 5 1 1 1 30 30 30 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 3 3 6 6 11 11 3 3 6 6 10 10 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 6 6 6 6 6 6 6 6 6 12 12 12 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 12 12 12 7 8 23 7 8 23 7 8 23 9 28 29 6 10 11 3 10 11 3 10 11 3 10 11 9 24 25 9 24 25 9 24 25 13 15 13 15 13 15 14 16 14 16 14 16 12 26 27 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 -58.2407 172.8171 51.6013 -166.6699 -44.1765 74.0452 -52.5445 69.9488 -171.8294 83.713 -153.7936 -35.5718 -64.8432 175.2917 59.4783 -55.6566 70.9546 -169.4616 67.6161 -56.7894 -178.0859 -50.5232 -174.9288 63.7747 177.8465 53.4409 -67.8556 54.756 -70.4946 176.2504 173.504 48.2534 -65.0017 -54.5748 -179.8254 66.9195 -154.1896 29.5615 -30.7842 152.9669 88.2435 -88.0054 6.3578 -174.4418 -109.4276 69.7728 126.41 -54.3896 -66.7553 55.7785 173.0421 57.5943 -179.872 -62.6083 173.8491 -63.6171 53.6465 68.2817 -177.7502 -54.9817 -55.2916 58.6765 -178.555 -171.9002 -57.9321 64.8364 -176.4204 5.2544 -0.2151 -178.5403 176.5724 -3.6661 0.1466 179.9081 179.4329 -1.5109 0.224 179.2803 -178.8825 3.0751 0.322 -177.7204 0.2785 -178.762 178.659 -0.3816 -0.6916 179.2461 -179.7212 0.2165 -0.1402 179.7472 -179.8969 -0.0096 -0.4049 -179.7387 177.6606 -1.6732 -0.2672 -179.726 178.7668 -0.692 0.6076 -179.8846 -179.3299 0.1779 0.1983 179.6567 -179.6886 -0.2302 -0.0598 -179.5683 179.2716 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 300.2444999999998 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5.670628 4.345510 7.572005 0.000000 7.002815 7.821268 5.858894 7.838798 7.421365 5.135440 4.752978 5.566883 6.564830 5.082466 3.443976 7.850408 5.116346 3.921494 5.856493 2.174206 5.911059 3.438475 6.560784 1.095675 6.588375 2.180412 4.724941 6.214626 4.765899 6.263213 6.957071 8.638547 8.340257 6.696984 4.928118 5.013974 6.186000 2.490447 6.291140 4.346526 7.340927 0.000000 6.290137 7.992925 6.136176 6.651709 5.492310 6.358356 5.483491 7.845714 8.909031 3.940286 6.138361 9.016404 3.443053 7.172922 3.442634 6.108436 2.179921 8.043446 2.182789 7.118863 1.095629 8.028355 6.268625 8.067106 8.142960 8.926345 9.890935 9.935160 9.177022 6.166578 4.327280 7.463310 4.352579 5.542043 2.514117 8.916654 2.515948 7.385837 0.000000 8.076210 8.885068 6.067696 8.506687 8.875097 6.094711 5.486539 6.049151 7.175852 6.199016 3.934000 8.552566 6.740264 3.446196 6.677589 3.443159 7.646078 2.182299 7.589199 2.181411 8.037311 1.095696 6.090676 6.358411 5.064511 7.170948 7.251991 9.377876 8.803861 7.043673 6.751099 4.359706 6.589244 4.340024 8.262214 2.514384 8.160293 2.514082 8.892003 0.000000 0.3186880 0.2528405 0.1703157 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= 256 256 257 257 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 13363 LenP2D= 42173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.75D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 256 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1355.34456197752 -1355.36062563969 -0.016063662172 -1355.77623332271 -0.415607683017 -1355.82408170163 -0.047848378923 -1355.98022032741 -0.156138625774 -1355.98783260258 -0.007612275172 -1355.98941998953 -0.001587386953 -1355.99010749080 -0.000687501269 -1355.99013072020 -0.000023229397 -1355.99013268353 -0.000001963326 -1355.99030087317 -0.000168189646 -1355.99030165027 -0.000000777102 -1355.99030147680 0.000000173479 -1355.99030170707 -0.000000230272 -1355.99030171832 -0.000000011251 -1355.99030171914 -0.000000000818 -1355.99030171929 -0.000000000151 -1355.99030171928 0.000000000006 -1355.99030172 18 1.352483739271e+03 -7.378481825856e+03 2.570895033945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85391705e+00 -1.49045984e+00 -1.34618148e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028008952 -0.048195417 -0.088943138 -0.040778299 -0.004642200 -0.030432772 0.015202298 0.007370445 0.025608521 0.022041034 -0.093995475 0.156455813 -0.078056599 0.180249946 -0.003585188 0.047991214 -0.009348400 -0.051086975 0.002347290 0.007758984 0.007809117 0.008802691 -0.012062127 -0.000656908 -0.001076371 -0.013179107 -0.007246886 -0.000915636 -0.003272272 -0.000087469 -0.006345380 0.001698716 -0.003084392 -0.005286866 -0.024621501 -0.005401884 -0.000938235 -0.003619682 -0.002850351 -0.003319028 0.001098942 0.009475906 -0.001495115 -0.000070348 0.012750311 -0.001527949 -0.001188457 -0.005989468 0.001240589 0.001783051 -0.009435056 0.005994124 -0.001352305 0.007144585 -0.000771833 0.005224084 0.005536139 0.002472248 -0.001228603 -0.009764890 0.000171650 0.010219777 -0.003764890 0.010287025 -0.004255044 -0.000377251 -0.007099365 -0.003077861 0.010731088 -0.001986424 0.001237905 -0.001437839 -0.004384991 0.004006313 0.002116566 -0.000712270 0.001771065 0.001572104 -0.000118322 0.000438319 0.002312697 0.003742366 -0.002255078 0.001660550 0.001998131 -0.002830060 -0.001017036 -0.003135231 0.003675472 -0.003345401 -0.000501912 -0.000625649 -0.004151193 -0.000211494 0.000917821 0.000546324 0.000256347 -0.001009487 -0.002956103 -0.000115346 -0.002140875 -0.002796129 0.000686965 0.000919253 -0.004956337 0.002420811 -0.000517975 0.003326586 -0.000691654 0.003181929 0.002745767 0.001520197 -0.001042398 -0.004203200 -0.000045502 0.004698391 -0.001751659 0.004329891 -0.001720092 -0.000469660 0.180249946 0.028086171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1356.09296670065 -1356.09301831005 -0.000051609396 -1356.09298890557 0.000029404477 -1356.09301893367 -0.000030028102 -1356.09302050476 -0.000001571088 -1356.09302055159 -0.000000046829 -1356.09302055777 -0.000000006178 -1356.09302055850 -0.000000000728 -1356.09302055868 -0.000000000182 -1356.09302055875 -0.000000000074 -1356.09302055872 0.000000000031 -1356.09302056 11 1.350263726157e+03 -7.251314205692e+03 2.509108176849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74112 1.22724 0.97927 1.00415 1.15996 0.57596 1.79778 1.79567 1.79529 0.20985 0.20975 0.20844 0.69983 0.67332 0.68692 0.50495 0.42865 0.26074 1.13273 0.85899 0.97194 0.94474 1.18769 0.93090 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1.17438 0.81400 0.75197 0.56168 0.75712 0.91623 0.93981 0.22313 0.01773 0.22673 1.17437 0.81399 0.75112 0.54732 0.90144 0.80389 0.91405 0.07776 0.20811 0.16910 1.17440 0.81410 0.75468 0.53664 0.76509 0.91389 0.92868 0.22978 0.00114 0.13528 1.17442 0.81412 0.75453 0.53331 0.89782 0.78804 0.91734 0.05430 0.22971 0.06242 1.17441 0.81413 0.75495 0.53139 0.76190 0.92682 0.91640 0.23589 0.06055 0.04659 1.17441 0.81411 0.75429 0.53582 0.89388 0.78729 0.92420 0.05639 0.18823 0.11920 1.17442 0.81415 0.75622 0.54167 0.75896 0.93830 0.90399 0.22602 0.13428 -0.00917 1.17443 0.81416 0.75587 0.54106 0.91361 0.78644 0.90054 0.15409 0.20691 -0.01066 0.50919 0.19549 0.50574 0.23960 0.50607 0.22985 0.51011 0.26972 0.50956 0.27624 0.51063 0.24870 0.51004 0.26016 0.45885 0.17070 0.51922 0.25202 0.50980 0.19380 0.51173 0.21300 0.51673 0.23892 0.51608 0.25385 0.51562 0.25467 0.51583 0.25713 0.51573 0.25503 0.51566 0.25383 0.51550 0.25290 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 38 39 40 S O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.041114 -0.364013 -0.476856 -0.546869 -0.479718 -0.495398 0.049306 -0.388099 -0.383414 0.396769 0.364915 -0.312901 -0.364680 -0.382732 -0.382775 -0.361143 -0.253678 -0.225999 -0.223027 -0.247829 -0.238845 -0.236444 0.295328 0.254664 0.264085 0.220165 0.214199 0.240674 0.229796 0.370445 0.228752 0.296400 0.275272 0.244349 0.230072 0.229714 0.227038 0.229244 0.230509 0.231608 0.00000 1.68962237e+00 -1.52019640e+00 -5.10066649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2946 -3.8640 -1.2965 5.9207 -151.1637 -117.0616 -134.1706 6.6925 -2.5164 -0.9156 -17.0317 17.0704 -0.0386 6.6925 -2.5164 -0.9156 178.4175 39.1508 11.3114 -3.2473 -48.9999 18.0429 48.2392 19.1994 11.5355 -0.1516 -4417.6545 -3196.5570 -919.7663 -199.7602 -177.1446 34.4652 71.9028 -100.2004 71.3672 -1271.2033 -909.4343 -715.7430 16.3347 0.1215 -61.9355 0 -1356.0930206 3.752E-9 5.83E-5 -12.6626879,12.6913945,-0.0287066,4.9757384,-1.870913,-0.6807257 C01 [X(C17H18O4S1)] 1.6896224 -1.5201964 -0.5100666 @ -0.000216393 0.000086874 -0.000122164 0.000122969 0.000002481 -0.000046222 -0.000025777 -0.000082103 0.000105398 0.000026566 0.000056526 0.000011848 0.000008931 -0.000124933 0.000129157 0.000201667 -0.000163353 0.000090840 0.000076906 0.000011427 -0.000233544 -0.000097059 0.000051614 -0.000030389 0.000014206 0.000030054 -0.000012268 -0.000018186 0.000039601 -0.000026862 -0.000041105 -0.000011136 0.000250723 -0.000012510 0.000038654 -0.000027950 -0.000037918 -0.000011179 -0.000041547 -0.000055903 -0.000000206 -0.000053178 0.000007588 0.000053137 0.000006655 0.000029175 -0.000042830 -0.000033784 0.000004768 -0.000009442 0.000012916 0.000037392 0.000013873 -0.000038840 0.000005586 0.000011088 -0.000057587 -0.000024397 0.000013243 -0.000004058 0.000008967 -0.000004147 0.000036624 0.000001805 -0.000013724 0.000044445 -0.000014742 0.000042204 -0.000039745 0.000031100 0.000008764 0.000007470 0.000028017 0.000004797 0.000009442 -0.000011218 0.000000930 -0.000000579 0.000005414 0.000015462 -0.000000024 -0.000025513 -0.000000986 0.000027211 -0.000020990 -0.000002606 0.000006854 0.000001831 0.000045971 0.000036822 0.000028945 0.000025677 0.000002203 0.000031294 -0.000013755 -0.000006828 -0.000013474 -0.000045327 -0.000018445 -0.000033511 0.000004694 0.000004370 0.000006006 0.000000802 -0.000001220 -0.000017429 -0.000001570 0.000007982 -0.000001909 -0.000009036 0.000002182 -0.000008279 -0.000002437 0.000008052 0.000007466 -0.000010487 -0.000011069 -0.000010288 -0.000008615 0.000005111 300.2444999999998 AuxInfo=1/0/N:21,22,17,19,18,20,9,13,15,14,16,8,12,10,11,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:40SOOO1O1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3s6;s6;s8;s7;s7;s2s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s6;s8;s8;s9;s9;s12;s12;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283808 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2444999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,9,13,15,14,16,8,12,10,11,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:40SOOO1O1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3s6;s6;s8;s7;s7;s2s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s6;s8;s8;s9;s9;s12;s12;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22953.inp" -scrdir="/scratch/" chk=000283808-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 000283808 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 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 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 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| 0.000258 0.000066 0.023399 0.006459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.024338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2035.8492505407 264 612 264 84 84 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 40 40 40 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 0 0 0 300.2444999999998 AuxInfo=1/0/N:21,22,17,19,18,20,9,13,15,14,16,8,12,10,11,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:40SOOO1O1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3s6;s6;s8;s7;s7;s2s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s6;s8;s8;s9;s9;s12;s12;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.871837 0.000000 3.261319 4.698329 0.000000 1.639871 2.880109 2.789449 0.000000 1.606141 2.707508 4.398425 2.817434 0.000000 2.015063 2.994822 2.466451 2.898114 3.100729 0.000000 2.907803 4.363839 1.463651 3.209763 3.775091 1.568553 0.000000 2.867158 3.090208 2.914192 3.364109 4.266608 1.539714 2.601964 0.000000 3.238482 2.484378 4.336258 3.938485 4.529348 2.627268 4.014769 1.545638 0.000000 3.269178 4.992528 2.476224 3.664671 3.476546 2.619178 1.546163 3.989392 5.237787 0.000000 4.295321 5.474889 2.419596 4.668300 5.139059 2.490834 1.552638 3.029572 4.487222 2.537783 0.000000 2.801182 1.484585 4.701130 3.325206 4.040571 3.220324 4.593080 2.563980 1.535042 5.601874 5.462361 0.000000 3.470774 5.023848 3.778397 4.337156 3.091603 3.065118 2.610046 4.586463 5.574042 1.417037 3.403483 5.893103 0.000000 5.247950 6.321470 2.689084 5.283993 6.302843 3.499001 2.571286 3.508159 4.983886 3.674658 1.415475 6.025191 4.732193 0.000000 4.272832 6.102267 2.803980 4.205796 4.426560 3.867033 2.536633 5.083441 6.415432 1.418078 3.324679 6.683171 2.440964 4.101081 0.000000 4.973382 6.013698 3.756611 5.693762 5.522086 3.129606 2.579975 3.794950 5.021745 3.062630 1.417537 6.123456 3.383792 2.446895 3.981212 0.000000 4.567144 6.137430 4.902076 5.320969 3.808179 4.459816 3.897867 5.988022 6.938996 2.456414 4.608943 7.147178 1.412149 5.869755 2.818381 4.464054 0.000000 6.542334 7.485415 4.099056 6.674284 7.548433 4.670801 3.873364 4.542194 5.881779 4.839394 2.450986 7.096078 5.742219 1.413030 5.223027 2.821895 6.799119 0.000000 5.203057 7.047408 4.196692 5.214780 4.954434 5.044148 3.848514 6.375831 7.630575 2.457275 4.549917 7.811005 2.820646 5.372586 1.410357 4.931126 2.440850 6.365135 0.000000 6.321610 7.222185 4.866208 7.000837 6.908996 4.397806 3.879609 4.761012 5.906225 4.396757 2.453768 7.172821 4.697980 2.825847 5.135239 1.411852 5.636787 2.443640 6.004647 0.000000 5.333466 7.069066 5.076874 5.708796 4.695997 5.290128 4.388061 6.764277 7.863170 2.844672 5.085374 8.020672 2.449880 6.144991 2.448858 5.138719 1.411987 7.075876 1.414271 6.229708 0.000000 7.005659 7.885253 5.008372 7.427187 7.814743 5.040838 4.390844 5.082594 6.295020 5.139576 2.838308 7.612574 5.735877 2.452837 5.670349 2.450182 6.708100 1.413882 6.650548 1.414374 7.121697 0.000000 2.462708 3.164305 3.450997 3.738284 3.064294 1.102546 2.252374 2.219333 2.905411 2.890071 2.839045 3.597204 2.830468 4.043299 4.284822 2.951129 4.191523 5.023411 5.283119 4.191869 5.251689 5.088290 0.000000 3.094734 3.482140 2.454656 3.009702 4.645131 2.161368 2.739730 1.105527 2.189570 4.183629 3.285266 2.803093 5.042732 3.433295 5.033182 4.354020 6.398457 4.572942 6.390116 5.293544 6.981587 5.390005 3.107347 0.000000 3.847216 4.097665 3.269941 4.363378 5.124365 2.121161 2.823422 1.107169 2.178619 4.270775 2.634889 3.508218 4.878892 2.927024 5.348068 3.241869 6.284559 3.709988 6.654232 3.956091 7.058493 4.161134 2.541830 1.768238 0.000000 3.579351 2.688907 5.000088 4.632262 4.564493 2.880401 4.371995 2.198860 1.106972 5.441090 4.718327 2.165683 5.516640 5.394766 6.741906 4.940707 6.844630 6.169991 7.864897 5.769432 7.915415 6.337802 2.721194 3.112494 2.553641 0.000000 4.261022 3.427593 4.911452 4.726748 5.614446 3.541380 4.764695 2.162903 1.107319 6.115541 5.019265 2.162348 6.558886 5.246880 7.228178 5.586437 7.946234 5.989618 8.506117 6.280400 8.827527 6.467184 3.873962 2.518343 2.446097 1.782487 0.000000 3.720697 2.034934 5.804124 4.283606 4.741941 4.233776 5.664077 3.533596 2.203671 6.635246 6.475274 1.104683 6.813118 7.029305 7.746992 7.039648 8.030064 8.027820 8.835835 8.029281 8.967954 8.484697 4.453502 3.815056 4.358854 2.525436 2.516616 0.000000 2.988045 2.136210 4.423832 2.916549 4.388999 3.551532 4.665272 2.807966 2.203706 5.722393 5.617038 1.108304 6.230751 6.000748 6.623654 6.494556 7.465290 7.142317 7.795858 7.555357 8.174537 7.847087 4.195807 2.592588 3.796656 3.104839 2.560096 1.800518 0.000000 2.698142 4.184598 1.007691 1.868653 3.865191 2.593602 2.018354 3.083252 4.282513 2.738747 3.296363 4.308125 3.909914 3.677685 3.038668 4.546096 4.968310 5.088717 4.316177 5.746868 5.141524 5.975863 3.615997 2.543274 3.728942 5.009777 4.931583 5.395467 3.919617 0.000000 3.246238 4.482021 4.186144 4.463650 2.815642 2.762315 2.863711 4.241943 5.007606 2.196930 3.555733 5.383502 1.095497 4.959824 3.446730 3.321638 2.156232 5.904242 3.915451 4.617009 3.427483 5.770247 2.170543 4.904819 4.527922 4.769489 6.022233 6.210687 5.897972 4.297865 0.000000 5.179282 6.272975 2.247376 4.884559 6.375546 3.696497 2.741270 3.539344 5.017982 3.918327 2.162475 5.883777 5.155857 1.092735 4.148857 3.428910 6.284935 2.190004 5.487908 3.918385 6.430358 3.450424 4.475396 3.121528 3.177456 5.630556 5.215021 6.911019 5.660177 3.182916 5.472094 0.000000 4.628444 6.418443 2.408647 4.213128 5.075942 4.149013 2.692312 5.108544 6.522989 2.167223 3.363406 6.802612 3.427065 3.766282 1.094035 4.299226 3.912356 4.912854 2.181977 5.337515 3.444305 5.601746 4.779131 4.839749 5.340100 7.000836 7.218150 7.896626 6.586174 2.728827 4.348516 3.573776 0.000000 4.717927 5.756722 4.177673 5.678342 4.970276 3.100086 2.789827 4.069092 5.125605 2.864715 2.187155 6.103426 2.714190 3.443985 3.950357 1.095671 3.728544 3.916987 4.704467 2.169252 4.617440 3.436963 2.602109 4.772171 3.713650 4.878857 5.843263 6.972083 6.595154 4.802369 2.473955 4.337079 4.526108 0.000000 5.098914 6.473536 5.876598 6.046262 4.081272 5.099087 4.778888 6.626931 7.415038 3.443803 5.430566 7.592084 2.171821 6.753452 3.913549 5.082626 1.095313 7.611644 3.436449 6.183609 2.178941 7.373426 4.632999 7.152887 6.923282 7.177490 8.454795 8.381165 8.024466 5.905364 2.466611 7.241484 5.007468 4.189580 0.000000 7.355344 8.250263 4.701334 7.315530 8.457793 5.548212 4.744764 5.231856 6.525797 5.754562 3.441077 7.725683 6.751348 2.174491 5.994207 3.917680 7.788876 1.095830 7.140954 3.438157 7.965609 2.179230 5.996715 5.097015 4.399815 6.909037 6.484868 8.636357 7.666043 5.672412 6.956002 2.522886 5.526142 5.012650 8.639148 0.000000 6.095702 7.961966 4.811249 5.889246 5.885296 5.994192 4.709083 7.246051 8.544131 3.446529 5.338952 8.685796 3.916319 5.968704 2.173092 5.795796 3.435754 6.906136 1.095690 6.765247 2.180097 7.273064 6.317178 7.144238 7.514623 8.848864 9.378953 9.725439 8.573992 4.915650 5.011100 5.976988 2.512118 5.670627 4.345510 7.572005 0.000000 7.002815 7.821268 5.858894 7.838798 7.421365 5.135440 4.752978 5.566883 6.564831 5.082467 3.443976 7.850407 5.116346 3.921495 5.856493 2.174206 5.911058 3.438475 6.560784 1.095675 6.588374 2.180413 4.724941 6.214626 4.765899 6.263213 6.957071 8.638547 8.340257 6.696984 4.928117 5.013975 6.186000 2.490446 6.291140 4.346526 7.340927 0.000000 6.290137 7.992925 6.136176 6.651709 5.492310 6.358356 5.483491 7.845714 8.909032 3.940286 6.138361 9.016404 3.443054 7.172922 3.442634 6.108436 2.179921 8.043447 2.182789 7.118863 1.095630 8.028355 6.268625 8.067106 8.142960 8.926345 9.890935 9.935160 9.177022 6.166578 4.327281 7.463310 4.352579 5.542043 2.514117 8.916654 2.515948 7.385837 0.000000 8.076211 8.885067 6.067696 8.506687 8.875097 6.094711 5.486539 6.049150 7.175853 6.199016 3.934000 8.552565 6.740264 3.446196 6.677589 3.443159 7.646078 2.182299 7.589199 2.181411 8.037310 1.095697 6.090676 6.358411 5.064511 7.170948 7.251991 9.377876 8.803861 7.043672 6.751099 4.359707 6.589244 4.340023 8.262214 2.514384 8.160294 2.514083 8.892003 0.000000 C17H18O4S 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 0 0 0 300.2444999999998 AuxInfo=1/0/N:21,22,17,19,18,20,9,13,15,14,16,8,12,10,11,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:40SOOO1O1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3s6;s6;s8;s7;s7;s2s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s6;s8;s8;s9;s9;s12;s12;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3186880 0.2528405 0.1703157 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= 14878 NPrTT= 75206 LenC2= 13363 LenP2D= 42173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.75D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1355.40373728188 -1354.98395807180 0.419779210083 -1355.06111178864 -0.077153716836 -1354.90828578091 0.152826007729 -1355.94148536653 -1.033199585625 -1355.84116385409 0.100321512444 -1356.01103481776 -0.169870963666 -1356.08856698710 -0.077532169341 -1356.09155593443 -0.002988947335 -1356.09299903966 -0.001443105232 -1356.09306839077 -0.000069351102 -1356.09307255609 -0.000004165322 -1356.09299003787 0.000082518214 -1356.09299046689 -0.000000429015 -1356.09299016912 0.000000297772 -1356.09299067688 -0.000000507765 -1356.09299088686 -0.000000209982 -1356.09299088856 -0.000000001697 -1356.09299089141 -0.000000002849 -1356.09299089163 -0.000000000224 -1356.09299089165 -0.000000000015 -1356.09299089162 0.000000000025 -1356.09299089 22 1.350263832844e+03 -7.251314152272e+03 2.509108077996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134232. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.72D+02 8.81D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.40D+02 3.64D+00. 120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.16D+00 1.70D-01. 120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.50D-04 2.69D-03. 93 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.27D-07 2.00D-05. 8 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.18D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.03D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.971 -8.804 243.900 3.234 -9.570 185.464 389.694 -29.147 468.566 23.270 -49.749 474.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4759.800S 2018-03-27T01:00:09.000+02:00 -88.30683 -18.80536 -18.78684 -18.78529 -18.76661 -10.00180 -9.98797 -9.96606 -9.93318 -9.93254 -9.92645 -9.92357 -9.91918 -9.91861 -9.91784 -9.91697 -9.91258 -9.91200 -9.90892 -9.90862 -9.90781 -9.90525 -7.89784 -5.91797 -5.91639 -5.91438 -0.99845 -0.94687 -0.92351 -0.89920 -0.79699 -0.78059 -0.76940 -0.72714 -0.70051 -0.68641 -0.68186 -0.67763 -0.63341 -0.62131 -0.59362 -0.56281 -0.55008 -0.54720 -0.53584 -0.52390 -0.48265 -0.47598 -0.46938 -0.46744 -0.45980 -0.43276 -0.42975 -0.42221 -0.41521 -0.40972 -0.40444 -0.39921 -0.39137 -0.38910 -0.38349 -0.38151 -0.37621 -0.36839 -0.34245 -0.34204 -0.33418 -0.32819 -0.32168 -0.32075 -0.31582 -0.31162 -0.30437 -0.29108 -0.27273 -0.26252 -0.25781 -0.25221 -0.24765 -0.24610 -0.23735 -0.23257 -0.22672 -0.22099 -0.12550 -0.08005 -0.05651 -0.04955 -0.04211 -0.03815 -0.02337 0.00709 0.05109 0.06510 0.06882 0.07490 0.08259 0.08944 0.09560 0.09856 0.10479 0.11560 0.12134 0.12357 0.13116 0.13275 0.13503 0.14193 0.14503 0.15346 0.16245 0.16730 0.16924 0.17110 0.17342 0.17825 0.19073 0.20103 0.20802 0.21228 0.22163 0.22807 0.23831 0.25204 0.25277 0.25771 0.26478 0.26724 0.27153 0.27466 0.28379 0.29032 0.29756 0.30390 0.30746 0.31955 0.32582 0.32877 0.33944 0.34202 0.34434 0.35359 0.35952 0.36029 0.36476 0.37033 0.37722 0.38343 0.38615 0.39195 0.39805 0.39930 0.40317 0.41039 0.41918 0.42356 0.43188 0.44629 0.44919 0.45721 0.46613 0.47125 0.47627 0.48424 0.49000 0.50289 0.51439 0.52709 0.54304 0.54845 0.55900 0.58086 0.59519 0.59696 0.61351 0.61484 0.61851 0.62191 0.63577 0.64180 0.64597 0.65733 0.66826 0.68922 0.70935 0.72383 0.73384 0.73762 0.75009 0.77740 0.78636 0.80911 0.83017 0.83682 0.83894 0.87716 0.88648 0.89664 0.90814 0.91003 0.91400 0.92326 0.93537 0.93960 0.95624 0.96950 0.98262 0.99896 1.00734 1.02695 1.03082 1.04659 1.05221 1.06159 1.09362 1.09873 1.11701 1.12841 1.13709 1.15651 1.17782 1.18814 1.21000 1.22540 1.25436 1.29610 1.30295 1.33355 1.35105 1.36742 1.40170 1.42033 1.45283 1.48624 1.51840 1.55198 1.67146 1.81914 5.08039 5.12591 5.14435 7.33281 22.29368 22.38301 22.47607 22.51618 22.54876 22.55242 22.55661 22.58033 22.62024 22.63724 22.65057 22.67067 22.67943 22.68932 22.70455 22.76621 22.79058 41.40522 41.42984 41.48130 41.58985 191.55946 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 38 39 40 S O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.041549 -0.364111 -0.476768 -0.547000 -0.479795 -0.495311 0.048750 -0.388236 -0.383343 0.396546 0.365174 -0.312854 -0.364465 -0.382745 -0.382786 -0.361125 -0.253649 -0.225999 -0.222963 -0.247882 -0.238881 -0.236375 0.295268 0.254700 0.264139 0.220155 0.214202 0.240675 0.229775 0.370448 0.228731 0.296396 0.275313 0.244328 0.230055 0.229712 0.227007 0.229261 0.230531 0.231571 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 18 19 20 21 22 S O O O O C C C C C C C C C C C C C C C C C 1.041549 -0.364111 -0.106320 -0.547000 -0.479795 -0.200042 0.048750 0.130604 0.051014 0.396546 0.365174 0.157595 -0.135733 -0.086349 -0.107472 -0.116797 -0.023594 0.003713 0.004044 -0.018621 -0.008350 -0.004804 0.00000 1.12528587e+00 -1.90205699e+00 -7.36622117e-01 2.25971150e+02 -8.80396576e+00 2.43899690e+02 3.23419433e+00 -9.57002670e+00 1.85463610e+02 -7.1133 -6.5591 -0.0010 -0.0009 -0.0007 5.8208 36.6500 40.9975 45.2846 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 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|A|A|A|A|A|A|A|A|A 36.5723 40.9556 45.2026 59.0777 68.0630 76.7508 109.1911 143.6307 158.9006 178.9096 186.1105 214.8974 247.5606 253.7933 274.3089 280.9612 309.1683 328.1724 346.3216 360.7926 368.9665 399.9238 402.3546 408.4358 446.4036 464.0857 484.4337 517.2546 526.0700 559.6168 614.7609 616.0266 628.2101 637.6502 660.1230 702.5178 708.9001 725.2393 758.1502 774.3381 806.0561 809.9410 854.3124 858.2828 859.3376 876.8867 894.2400 919.9282 929.7267 937.2934 948.1468 965.6423 980.5022 983.6854 989.7054 991.0677 1000.9322 1003.6256 1008.0773 1026.6081 1028.2166 1032.7906 1071.4209 1082.6225 1099.7069 1113.4094 1130.5011 1153.9415 1170.1333 1173.1566 1175.9865 1190.4905 1195.3152 1203.8393 1217.7825 1246.6479 1277.7566 1310.3135 1321.0317 1336.7866 1353.6415 1358.3562 1376.5350 1382.2885 1399.0894 1434.1742 1437.4473 1442.1149 1446.9408 1454.9714 1475.6146 1480.5104 1589.6112 1592.2736 1605.1193 1611.7508 2987.5497 2990.6748 2997.6677 3047.8981 3060.5732 3069.9957 3082.5570 3125.2711 3125.9868 3132.9532 3133.9398 3145.8391 3146.4310 3160.6062 3162.2417 3171.8245 3180.8796 3253.4138 6.6090 4.1134 4.8601 5.1050 3.9543 4.4455 3.9924 3.8902 8.6331 7.5212 6.9133 5.0923 4.6517 3.7265 4.6552 7.6601 5.9034 3.0781 3.9196 6.2054 5.9822 3.8535 3.1369 3.7428 4.8558 4.9960 2.3718 3.6609 3.7922 4.4374 5.9415 6.3679 2.4907 3.0464 1.9649 1.9069 1.7860 3.5953 1.7449 2.0751 3.2069 10.7706 1.2647 1.2474 1.9382 2.6166 3.0891 2.0776 1.8755 1.7456 2.9830 4.4434 1.4657 1.4081 5.5860 4.7908 1.3240 1.3476 2.3732 2.5547 2.4629 2.9958 1.8532 1.5792 1.7155 2.2168 1.4635 2.4819 1.3722 1.0697 1.1464 1.1744 1.1253 1.5883 1.6527 1.3693 1.1940 1.3517 1.3388 1.2383 1.4155 1.4488 4.5810 7.3009 1.4906 2.1210 2.1673 1.0886 1.0878 1.0875 2.1818 2.1739 6.1637 6.1304 6.0319 6.0604 1.0605 1.0618 1.0622 1.1001 1.0982 1.1034 1.0880 1.0849 1.0849 1.0880 1.0884 1.0936 1.0934 1.0964 1.0990 1.0990 1.0952 1.0675 0.0052 0.0041 0.0059 0.0105 0.0108 0.0154 0.0280 0.0473 0.1284 0.1418 0.1411 0.1386 0.1680 0.1414 0.2064 0.3563 0.3325 0.1953 0.2770 0.4759 0.4798 0.3631 0.2992 0.3679 0.5701 0.6340 0.3279 0.5771 0.6183 0.8188 1.3230 1.4238 0.5791 0.7298 0.5045 0.5545 0.5288 1.1142 0.5909 0.7331 1.2276 4.1629 0.5439 0.5414 0.8433 1.1854 1.4554 1.0359 0.9552 0.9036 1.5800 2.4412 0.8302 0.8028 3.2238 2.7725 0.7816 0.7998 1.4210 1.5864 1.5341 1.8828 1.2534 1.0906 1.2223 1.6191 1.1020 1.9472 1.1069 0.8674 0.9341 0.9807 0.9473 1.3562 1.4441 1.2538 1.1486 1.3674 1.3766 1.3038 1.5282 1.5750 5.1143 8.2191 1.7191 2.5704 2.6385 1.3338 1.3418 1.3564 2.7990 2.8075 9.1765 9.1574 9.1562 9.2758 5.5768 5.5956 5.6239 6.0211 6.0609 6.1272 6.0913 6.2433 6.2459 6.2920 6.2981 6.3766 6.3778 6.4533 6.4751 6.5141 6.5290 6.6571 1.2531 0.3878 1.0244 0.6565 2.0496 0.3783 1.4441 0.8303 8.3965 3.7798 4.7816 0.6728 3.4320 3.6148 2.7663 5.7598 3.6730 2.2921 31.3567 3.5406 9.5704 11.3621 2.6950 7.9977 3.6402 16.2203 3.8717 92.9710 80.7247 11.6722 3.1455 0.3664 21.5928 57.6945 123.3411 46.3576 59.3340 20.2773 41.7677 23.9254 9.9628 68.5442 2.8600 1.8116 11.1448 17.0700 30.5326 9.9336 9.6463 5.0136 22.4297 64.6032 0.6154 0.3123 1.4272 2.4366 0.1666 2.5977 7.1229 18.6759 10.1844 27.5227 23.3359 3.2362 5.5805 3.0966 5.0417 16.0368 2.5106 0.7194 0.6158 5.5468 3.9772 7.1501 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