Gaussian 09 GINC-KIMIK2068 CBGUSER 000154316 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1253999999999 0 1 AuxInfo=1/0/N:17,9,11,15,13,12,16,14,8,10,6,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOOO1CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s6;s2s8;s7;s8;s10;s4s12;s13s14;s4s5;s16;s9;s9;s9;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13233.inp" -scrdir="/scratch/" chk=000154316.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154316 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 17 3 6 7 10 7 14 16 16 7 8 9 11 10 12 18 19 20 13 21 22 23 14 24 15 25 15 26 17 27 28 29 1.4809 1.446 1.465 1.3898 1.4461 1.363 1.4037 1.2239 1.5442 1.5397 1.5008 1.5038 1.4082 1.388 1.0956 1.0955 1.0954 1.3809 1.0949 1.095 1.0953 1.4001 1.086 1.3933 1.0837 1.4043 1.0872 1.4999 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 1 14 1 1 1 7 7 8 2 2 2 3 3 6 6 6 10 6 6 6 18 18 19 2 2 8 7 7 7 21 21 22 8 8 14 10 10 15 4 4 12 13 13 14 4 4 5 16 16 16 27 27 28 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 10 7 16 7 8 9 8 9 9 3 6 11 6 11 11 10 12 12 18 19 20 19 20 20 8 13 13 21 22 23 22 23 23 14 24 24 15 25 25 12 15 15 14 26 26 5 17 17 27 28 29 28 29 29 91.3505 108.009 91.1555 114.0437 88.6558 116.8663 112.1125 100.9348 119.9457 115.3956 115.2147 109.2815 111.2182 88.8313 111.0277 119.7732 109.4847 132.189 118.3263 111.1693 111.6139 111.7206 107.6818 106.8552 107.5614 112.2897 124.1311 123.5791 111.9701 111.1096 110.7715 107.9084 107.2812 107.6039 119.3146 120.2418 120.4435 117.331 121.6314 121.0376 119.5891 119.5402 120.8707 120.5782 119.4405 119.9812 125.8306 109.9553 124.214 109.7334 109.3782 109.7301 108.6296 110.6674 108.6726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 10 10 10 7 7 1 1 1 16 16 14 14 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 1 7 7 7 8 8 8 2 2 2 3 3 3 6 6 6 6 6 12 12 6 6 10 10 2 2 8 8 8 8 24 24 10 10 25 25 4 4 12 12 4 4 4 5 5 5 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 3 6 6 6 7 7 7 10 10 7 7 7 14 14 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 9 3 6 11 8 13 2 6 11 12 15 5 17 2 3 11 2 3 11 2 3 11 10 12 10 12 10 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 13 2 13 14 24 14 24 15 25 15 25 4 15 4 15 14 26 14 26 13 26 13 26 27 28 29 27 28 29 -0.6607 0.6188 -100.9659 122.5853 -98.2699 -0.1732 134.266 0.1702 -179.9581 111.44 0.6187 -121.0 -90.0261 89.9971 -0.1087 -179.9956 -117.0112 -0.6336 113.0573 0.1091 116.4866 -129.8225 128.0896 -115.5328 -1.8419 94.0662 -85.9143 -0.0103 -179.9908 -130.8931 49.1264 72.9193 -166.8303 -46.3537 174.7399 -65.0097 55.4669 -64.2073 56.0431 176.5197 177.632 -61.6262 57.9222 47.9265 168.6684 -71.7833 -53.3034 67.4385 -173.0132 -0.0992 -179.9717 179.8844 0.0119 179.9787 0.116 -0.0004 -179.8631 -179.8744 0.0878 -0.0169 179.9454 -179.9816 -0.0051 -0.1192 179.8573 0.0107 179.9514 -179.9518 -0.0111 179.9763 0.036 -0.0001 -179.9404 -60.6092 -179.6826 61.1936 119.5017 0.4283 -118.6955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7188 LenP2D= 24016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.17D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00172 0.00199 0.00308 0.00545 0.01264 0.01483 0.01777 0.02101 0.02112 0.02196 0.02244 0.02286 0.02310 0.02529 0.03108 0.03992 0.04219 0.04332 0.05737 0.05782 0.05943 0.05988 0.07227 0.07491 0.07550 0.08501 0.12613 0.13219 0.15258 0.15807 0.15877 0.15984 0.16003 0.16014 0.16025 0.16065 0.16086 0.16270 0.16293 0.16522 0.17126 0.19039 0.22485 0.23020 0.23984 0.24768 0.25033 0.25307 0.26432 0.27214 0.28645 0.30497 0.32203 0.32817 0.33018 0.34167 0.34202 0.34209 0.34223 0.34255 0.34324 0.34442 0.34497 0.34658 0.35046 0.35154 0.35314 0.35639 0.36606 0.39139 0.42089 0.43939 0.44564 0.45051 0.46092 0.47819 0.48455 0.50534 0.77673 0.96511 RFO step: Lambda=-4.82280777D-08. 1 2 3 0.00097024 0.00000115 0.00000000 0.00000112 0.00000011 0.00000011 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 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 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 2.98082 2.91785 2.79967 2.67404 2.83115 2.70480 2.66828 2.35843 2.97334 2.85229 2.86729 2.85298 2.66974 2.65636 2.08791 2.08752 2.08322 2.65088 2.08231 2.08438 2.08605 2.67907 2.06042 2.66814 2.06474 2.67690 2.06701 2.85723 2.08599 2.07722 2.08552 1.55786 1.86641 1.57992 2.18090 1.55351 1.94009 1.91691 1.79887 2.12548 2.06340 1.93889 1.87596 1.89867 1.58968 1.94925 2.18851 1.89834 2.27217 2.11249 1.92019 1.93611 1.93210 1.88103 1.88497 1.90800 1.97781 2.17068 2.13382 1.92534 1.93485 1.90670 1.91380 1.89262 1.88966 2.04171 2.13124 2.11022 2.04431 2.11827 2.12061 2.18956 1.96834 2.12503 2.10893 2.10775 2.06650 2.17469 1.89971 2.20878 1.92164 1.91176 1.92414 1.91567 1.87236 1.91798 -0.04774 0.04546 -1.76337 2.20309 -1.60478 0.10922 2.52587 -0.11658 3.06898 1.95328 0.04685 -2.20665 -0.15014 3.01538 -0.00515 3.13536 -2.01201 -0.04787 2.00853 -0.06587 1.89827 -2.32852 2.30145 -2.01759 0.03881 1.64038 -1.48065 -0.00129 -3.12232 -2.40251 0.75965 1.14954 -3.05395 -0.93253 2.92355 -1.27994 0.84148 -1.10158 0.97812 3.09954 -3.13213 -1.00883 1.07219 1.00473 3.12803 -1.07413 -0.87855 1.24475 -2.95741 0.07391 -3.11060 -3.08602 0.01266 3.10849 -0.02905 -0.01038 3.13526 3.08937 -0.05164 -0.00447 3.13770 -3.11490 0.00074 0.02270 3.13834 -0.00524 3.13608 3.13577 -0.00610 3.12586 -0.01546 0.00720 -3.13413 -1.04645 3.12859 1.01601 2.09404 -0.01411 -2.12669 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00009 -0.00006 0.00008 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00021 0.00013 -0.00004 -0.00017 -0.00015 -0.00015 0.00006 0.00011 -0.00004 -0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00006 -0.00002 0.00000 0.00006 0.00023 -0.00010 -0.00005 -0.00007 0.00001 0.00014 0.00004 -0.00003 -0.00006 -0.00009 0.00007 0.00014 -0.00001 0.00003 -0.00004 0.00001 -0.00012 0.00000 0.00004 0.00003 -0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00007 0.00003 0.00001 0.00007 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00016 -0.00003 -0.00015 0.00022 -0.00006 -0.00015 -0.00002 0.00002 0.00006 0.00011 0.00003 0.00007 -0.00007 -0.00003 -0.00001 -0.00002 0.00002 -0.00005 -0.00013 -0.00009 0.00033 0.00054 -0.00001 -0.00002 0.00021 -0.00008 -0.00010 0.00014 0.00011 0.00010 0.00033 -0.00005 -0.00014 0.00007 -0.00001 -0.00017 -0.00025 -0.00117 -0.00121 -0.00111 -0.00129 -0.00132 -0.00122 -0.00106 -0.00110 -0.00100 -0.00102 -0.00107 -0.00111 -0.00102 -0.00107 -0.00111 -0.00124 -0.00128 -0.00133 -0.00003 -0.00004 0.00005 0.00003 0.00003 0.00007 -0.00006 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00010 0.00005 0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00005 -0.00006 -0.00001 -0.00002 0.00316 0.00280 0.00309 0.00338 0.00302 0.00331 0.00000 0.00005 0.00007 -0.00002 -0.00002 -0.00006 -0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 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0.00001 0.00006 -0.00006 0.00016 0.00015 0.00021 0.00031 -0.00001 -0.00006 0.00028 -0.00008 -0.00013 0.00020 0.00016 0.00011 0.00044 -0.00011 -0.00011 0.00002 0.00002 -0.00025 -0.00024 -0.00130 -0.00134 -0.00124 -0.00145 -0.00149 -0.00139 -0.00119 -0.00122 -0.00112 -0.00169 -0.00174 -0.00181 -0.00165 -0.00170 -0.00177 -0.00195 -0.00200 -0.00207 0.00007 0.00000 0.00007 0.00000 -0.00006 0.00010 -0.00006 0.00010 -0.00004 -0.00007 0.00004 0.00000 0.00008 0.00009 -0.00008 -0.00006 0.00000 -0.00004 0.00003 0.00000 -0.00005 -0.00002 -0.00006 -0.00003 0.00294 0.00262 0.00287 0.00305 0.00273 0.00298 2.98083 2.91812 2.79986 2.67399 2.83096 2.70460 2.66808 2.35852 2.97341 2.85224 2.86727 2.85299 2.66974 2.65636 2.08792 2.08751 2.08322 2.65092 2.08231 2.08440 2.08603 2.67910 2.06044 2.66811 2.06475 2.67693 2.06702 2.85723 2.08595 2.07722 2.08558 1.55782 1.86639 1.57998 2.18108 1.55340 1.94004 1.91680 1.79889 2.12561 2.06346 1.93882 1.87589 1.89854 1.58977 1.94945 2.18851 1.89836 2.27216 2.11248 1.92007 1.93613 1.93215 1.88105 1.88496 1.90805 1.97783 2.17066 2.13383 1.92534 1.93478 1.90673 1.91379 1.89270 1.88963 2.04172 2.13135 2.11010 2.04433 2.11821 2.12065 2.18945 1.96846 2.12503 2.10891 2.10777 2.06650 2.17465 1.89988 2.20865 1.92176 1.91180 1.92399 1.91585 1.87232 1.91783 -0.04780 0.04551 -1.76329 2.20321 -1.60470 0.10934 2.52583 -0.11670 3.06893 1.95329 0.04691 -2.20671 -0.14998 3.01553 -0.00494 3.13568 -2.01202 -0.04792 2.00880 -0.06596 1.89814 -2.32832 2.30161 -2.01748 0.03925 1.64027 -1.48075 -0.00127 -3.12229 -2.40276 0.75940 1.14824 -3.05528 -0.93376 2.92210 -1.28142 0.84010 -1.10277 0.97689 3.09841 -3.13383 -1.01057 1.07038 1.00307 3.12633 -1.07591 -0.88051 1.24275 -2.95948 0.07398 -3.11060 -3.08595 0.01266 3.10843 -0.02896 -0.01044 3.13536 3.08933 -0.05171 -0.00443 3.13771 -3.11482 0.00084 0.02262 3.13828 -0.00525 3.13604 3.13580 -0.00610 3.12581 -0.01548 0.00714 -3.13416 -1.04351 3.13121 1.01888 2.09709 -0.01138 -2.12371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.005536 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.266606e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 17 3 6 7 10 7 14 16 16 7 8 9 11 10 12 18 19 20 13 21 22 23 14 24 15 25 15 26 17 27 28 29 1.5774 1.5441 1.4815 1.415 1.4982 1.4313 1.412 1.248 1.5734 1.5094 1.5173 1.5097 1.4128 1.4057 1.1049 1.1047 1.1024 1.4028 1.1019 1.103 1.1039 1.4177 1.0903 1.4119 1.0926 1.4166 1.0938 1.512 1.1039 1.0992 1.1036 -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 = -0.0001|-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|-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 3 7 1 14 1 1 1 7 7 8 2 2 2 3 3 6 6 6 10 6 6 6 18 18 19 2 2 8 7 7 7 21 21 22 8 8 14 10 10 15 4 4 12 13 13 14 4 4 5 16 16 16 27 27 28 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 10 7 16 7 8 9 8 9 9 3 6 11 6 11 11 10 12 12 18 19 20 19 20 20 8 13 13 21 22 23 22 23 23 14 24 24 15 25 25 12 15 15 14 26 26 5 17 17 27 28 29 28 29 29 89.2589 106.9376 90.523 124.9563 89.0096 111.1588 109.8307 103.0677 121.7812 118.2241 111.09 107.4845 108.7858 91.0821 111.6838 125.3922 108.7668 130.186 121.037 110.0187 110.9312 110.7014 107.7749 108.0007 109.3206 113.3201 124.3711 122.2592 110.3136 110.8589 109.246 109.6525 108.4394 108.2696 116.9813 122.1113 120.907 117.1304 121.3678 121.5018 125.4528 112.7774 121.7552 120.8327 120.7654 118.402 124.6005 108.8454 126.5541 110.1018 109.5357 110.2449 109.7598 107.2786 109.892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 6 3 3 3 10 10 10 7 7 1 1 1 16 16 14 14 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 1 7 7 7 8 8 8 2 2 2 3 3 3 6 6 6 6 6 12 12 6 6 10 10 2 2 8 8 8 8 24 24 10 10 25 25 4 4 12 12 4 4 4 5 5 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 3 6 6 6 7 7 7 10 10 7 7 7 14 14 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 7 7 8 9 3 6 11 8 13 2 6 11 12 15 5 17 2 3 11 2 3 11 2 3 11 10 12 10 12 10 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 13 2 13 14 24 14 24 15 25 15 25 4 15 4 15 14 26 14 26 13 26 13 26 27 28 29 27 28 -2.7353 2.6046 -101.0336 126.2277 -91.9468 6.2578 144.7219 -6.6795 175.8397 111.9144 2.6844 -126.4318 -8.6025 172.7688 -0.2951 179.6431 -115.2799 -2.7427 115.0802 -3.7743 108.7629 -133.4142 131.8636 -115.5992 2.2236 93.9869 -84.835 -0.0737 -178.8955 -137.6537 43.5245 65.8637 -174.9783 -53.4299 167.507 -73.335 48.2134 -63.1161 56.0419 177.5904 -179.4581 -57.8016 61.4319 57.5667 179.2231 -61.5433 -50.3374 71.3191 -169.4473 4.2348 -178.2242 -176.8157 0.7254 178.1033 -1.6646 -0.5947 179.6373 177.008 -2.9587 -0.2561 179.7772 -178.4705 0.0426 1.3005 179.8135 -0.3004 179.6839 179.6663 -0.3494 179.0988 -0.8859 0.4125 -179.5722 -59.9572 179.2552 58.213 119.9794 -0.8082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1253999999999 AuxInfo=1/0/N:17,9,11,15,13,12,16,14,8,10,6,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOOO1CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s6;s2s8;s7;s8;s10;s4s12;s13s14;s4s5;s16;s9;s9;s9;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.129489 0.000000 1.480907 2.458126 0.000000 5.795138 5.488462 6.590483 0.000000 6.685623 5.929292 7.380669 2.340912 0.000000 1.445971 2.454543 2.094004 5.059104 5.541937 0.000000 2.090631 1.464954 1.446126 5.998993 6.402523 1.544237 0.000000 2.544366 2.323634 3.096777 3.649156 4.302754 1.539714 2.378538 0.000000 2.444816 3.678939 3.244666 5.560298 5.591257 1.500830 2.636473 2.570078 0.000000 3.280269 1.389780 3.203067 4.104775 4.688802 2.408391 2.310083 1.408240 3.605036 0.000000 3.219585 2.449915 2.431726 7.189783 7.205395 2.636725 1.503790 3.631627 3.040444 3.499523 0.000000 3.507160 3.607985 4.348593 2.388073 3.319035 2.677290 3.757573 1.388026 3.282917 2.400982 4.962566 0.000000 4.555579 2.447892 4.470829 3.667040 4.316525 3.739387 3.644733 2.457908 4.847810 1.380941 4.731495 2.831528 0.000000 4.712402 4.125774 5.351341 1.363037 2.687439 3.903134 4.694632 2.406239 4.599533 2.741800 5.900574 1.400127 2.429854 0.000000 5.138625 3.680470 5.401510 2.391120 3.319398 4.315334 4.650947 2.800277 5.241472 2.369627 5.805980 2.439308 1.393313 1.404320 0.000000 6.664272 6.195178 7.464444 1.403745 1.223897 5.718113 6.678026 4.384848 5.927992 4.849408 7.678599 3.166189 4.400388 2.321099 3.168425 0.000000 7.896281 7.647609 8.798271 2.378539 2.410837 7.056531 8.101373 5.763185 7.197286 6.283753 9.133737 4.456346 5.776561 3.626700 4.458235 1.499926 0.000000 2.826988 4.496846 3.966715 5.240934 5.363969 2.154186 3.559732 2.877356 1.095626 4.153473 4.123018 3.138567 5.276731 4.500365 5.402342 5.577087 6.702831 0.000000 3.388879 3.768873 3.941058 5.560178 5.149840 2.159569 2.972020 2.822578 1.095461 3.660585 3.078152 3.463894 4.778223 4.614877 5.164994 5.699310 7.014408 1.769044 0.000000 2.636925 4.202379 3.263843 6.635900 6.661448 2.160845 2.906702 3.518969 1.095409 4.422088 2.925692 4.333559 5.737734 5.663915 6.252860 7.015179 8.263063 1.759631 1.767509 0.000000 3.224599 3.411485 2.632942 7.780494 7.798989 2.895637 2.166148 4.194609 2.924518 4.350798 1.094907 5.456411 5.657159 6.551338 6.635393 8.255881 9.666043 3.957495 3.118340 2.419687 0.000000 3.928396 2.734872 3.378130 7.041207 6.713418 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13272 0.85880 0.98829 0.94543 1.04333 1.08101 1.17536 0.26304 0.30863 0.34392 1.13235 0.85927 0.94882 0.90780 1.00421 1.13159 1.29709 0.19825 0.30879 0.44746 1.13273 0.85878 0.99072 0.93624 1.14126 1.06017 1.09623 0.34404 0.29254 0.27348 1.13228 0.85934 0.94557 0.89450 1.05491 1.25228 1.16123 0.19352 0.43125 0.33986 1.13251 0.85915 0.97869 0.84402 1.27302 1.03719 1.07841 0.39250 0.37211 0.22488 1.17436 0.81368 0.74803 0.52477 0.88079 0.91900 0.75868 0.03760 0.06322 0.01428 1.17452 0.81373 0.77339 0.42029 0.86346 0.78210 0.82731 0.02615 0.09269 0.05451 1.17428 0.81390 0.74895 0.39960 0.91216 0.89044 0.82994 -0.10160 -0.17136 0.21992 1.17415 0.81428 0.72687 0.69188 0.94820 0.88930 0.91611 0.21943 0.15304 0.19315 1.17439 0.81378 0.77695 0.31135 0.79199 0.95553 0.82055 -0.03834 -0.02962 0.18166 1.17414 0.81430 0.72814 0.68000 0.91440 0.94926 0.89416 0.18648 0.21440 0.15868 1.17431 0.81395 0.75056 0.54785 0.91865 0.94438 0.78449 0.14136 0.22770 0.22525 1.17427 0.81411 0.74805 0.52616 0.91071 0.94779 0.80626 0.01291 0.15621 0.23408 1.17428 0.81399 0.76828 0.29072 0.78856 0.94241 0.85943 -0.06370 -0.14131 0.17894 1.17436 0.81404 0.75435 0.53956 0.93738 0.91899 0.77364 0.11572 0.08035 0.22281 1.17465 0.81402 0.81266 0.22532 0.88366 0.73407 0.82666 0.08278 0.14550 0.07806 1.17413 0.81430 0.72875 0.70436 0.87111 0.93759 0.95576 0.14645 0.20599 0.21386 0.51066 0.25259 0.50916 0.24983 0.51076 0.24987 0.50959 0.25315 0.50962 0.25746 0.50792 0.23594 0.51588 0.22464 0.51445 0.22085 0.51525 0.23377 0.50714 0.24301 0.50780 0.24246 0.50703 0.24271 2.2219 1.1743 -1.8680 3.1314 -89.4375 -90.0260 -107.0478 -2.3637 16.3980 -0.9971 6.0663 5.4778 -11.5441 -2.3637 16.3980 -0.9971 86.0065 -15.9811 8.2490 16.3801 7.9283 -18.2098 -16.0464 -4.8538 2.0469 11.0324 -4088.3422 -807.4274 -467.9405 56.4517 133.3875 -18.5388 13.2942 -16.9282 5.9395 -869.5665 -915.2887 -233.5512 -6.0214 0.1003 4.2542 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 0 224.1253999999999 AuxInfo=1/0/N:17,9,11,15,13,12,16,14,8,10,6,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOOO1CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s6;s2s8;s7;s8;s10;s4s12;s13s14;s4s5;s16;s9;s9;s9;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195448 0.000000 1.577380 2.456991 0.000000 5.808732 5.612673 6.641115 0.000000 5.760706 6.555342 7.001267 2.356401 0.000000 1.544061 2.464002 2.192999 5.157332 5.179311 0.000000 2.185361 1.481522 1.498177 6.142690 6.569565 1.573426 0.000000 2.518881 2.362419 3.097977 3.765079 4.255656 1.509369 2.414082 0.000000 2.505175 3.745976 3.367637 5.722544 5.165233 1.517306 2.700487 2.597413 0.000000 3.238394 1.415041 3.135870 4.201168 5.291757 2.376163 2.327819 1.412765 3.662000 0.000000 3.372062 2.432029 2.489026 7.426536 7.750567 2.739805 1.509730 3.733998 3.247852 3.563485 0.000000 3.433874 3.679966 4.344846 2.532300 2.887078 2.644292 3.805058 1.405685 3.268091 2.453504 5.089412 0.000000 4.490721 2.492272 4.386896 3.697364 5.356847 3.720979 3.685751 2.465623 4.927473 1.402787 4.825401 2.886358 0.000000 4.612636 4.185673 5.302207 1.431319 2.944378 3.869805 4.738102 2.407101 4.620340 2.777838 6.027253 1.417703 2.459745 0.000000 5.042477 3.737822 5.323403 2.371761 4.322356 4.288130 4.697408 2.801398 5.299176 2.401608 5.925645 2.475959 1.411919 1.416557 0.000000 6.245690 6.589529 7.323135 1.411991 1.248026 5.647632 6.871038 4.461723 5.900917 5.220157 8.119497 3.067542 4.958634 2.521562 3.717675 0.000000 7.691360 7.939979 8.748517 2.378868 2.468068 7.143700 8.324571 5.910733 7.407259 6.540108 9.585402 4.536222 6.067521 3.765869 4.706756 1.511979 0.000000 2.794191 4.555830 4.028167 5.408741 4.458370 2.161190 3.605450 2.899390 1.104874 4.198012 4.319010 3.111313 5.339229 4.510913 5.444378 5.347293 6.825180 0.000000 3.477494 3.888460 4.114045 5.716496 5.210417 2.172574 3.094035 2.862668 1.104666 3.775026 3.383748 3.441791 4.923882 4.650175 5.270286 5.905453 7.380665 1.785001 0.000000 2.701324 4.222120 3.368225 6.798992 6.169071 2.167963 2.915163 3.527205 1.102394 4.442405 3.075705 4.317919 5.787001 5.677378 6.291583 6.955811 8.459307 1.785727 1.800381 0.000000 3.383128 3.398197 2.728532 7.998549 8.025631 2.980095 2.156049 4.266484 3.090238 4.391951 1.101910 5.542678 5.730343 6.643488 6.726716 8.541686 10.039782 4.116640 3.359317 2.552554 0.000000 4.128476 2.674203 3.449950 7.369514 7.716732 3.126969 2.163745 3.890181 3.396016 3.668720 1.103008 5.154922 4.808375 6.004926 5.868708 8.062077 9.502609 4.494200 3.163050 3.369118 1.802320 0.000000 4.000197 2.679771 2.744568 8.116081 8.642851 3.621508 2.143955 4.480334 4.309866 4.027366 1.103887 5.878065 5.155046 6.690259 6.396481 8.920904 10.356335 5.355908 4.479809 4.096778 1.789486 1.788463 0.000000 3.612237 4.551272 4.814517 2.817496 2.219568 2.968260 4.386943 2.189561 3.156051 3.452257 5.599297 1.090327 3.976624 2.187839 3.463496 2.817027 4.320012 2.640270 3.401864 4.181325 5.865438 5.685945 6.483773 0.000000 5.256236 2.780863 4.864137 4.562509 6.386626 4.553469 4.186176 3.457683 5.806045 2.181114 5.152001 3.978937 1.092615 3.457107 2.190778 5.893858 6.884479 6.318933 5.763717 6.585556 6.154066 5.105335 5.272209 5.069222 0.000000 6.093942 4.660127 6.329130 2.516564 4.775235 5.381354 5.729618 3.894523 6.374220 3.406860 6.920388 3.449181 2.184015 2.162654 1.093815 3.920711 4.583346 6.484685 6.297774 7.377716 7.764550 6.819581 7.324911 4.343455 2.542370 0.000000 7.865114 8.149466 8.877640 2.642690 3.171701 7.486466 8.598294 6.216094 7.920581 6.743442 9.943380 4.892417 6.173292 4.015538 4.803403 2.156808 1.103857 7.355455 8.005455 8.954730 10.429808 9.951079 10.641531 4.773998 6.922523 4.564717 0.000000 8.205010 8.735483 9.382097 3.329041 2.623102 7.692292 8.983500 6.585444 7.777945 7.362288 10.212848 5.182024 7.016472 4.630250 5.694183 2.146130 1.099216 7.076953 7.756596 8.791367 10.576202 10.130179 11.044343 4.755265 7.882941 5.648207 1.802001 0.000000 8.284250 8.137734 9.225053 2.631051 3.182359 7.580738 8.659303 6.268231 7.856118 6.739447 9.852849 4.957941 6.113380 4.009366 4.728551 2.158437 1.103612 7.376860 7.693363 8.939025 10.383703 9.663627 10.601024 4.894237 6.830621 4.430459 1.777677 1.803261 0.000000 1.0606380 0.2601649 0.2268062 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= 189 189 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7154 LenP2D= 23816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.78D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.118627504582 -839.105424275497 0.013203229085 -839.302155427616 -0.196731152119 -838.817600249133 0.484555178483 -839.406368524652 -0.588768275519 -839.444000318138 -0.037631793486 -839.445972285578 -0.001971967441 -839.446021700107 -0.000049414528 -839.446027469577 -0.000005769470 -839.446030731954 -0.000003262377 -839.446096844633 -0.000066112680 -839.446097251743 -0.000000407110 -839.446097115878 0.000000135865 -839.446097363716 -0.000000247838 -839.446097373221 -0.000000009505 -839.446097373510 -0.000000000289 -839.446097373555 -0.000000000045 -839.446097373575 -0.000000000020 -839.446097374 18 8.368183289015e+02 -4.411259785409e+03 1.511275125695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74165751e-01 4.62009965e-01 -7.34942211e-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 28 29 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010694358 0.037943752 0.049946103 -0.019437417 -0.010679599 -0.007235316 -0.038664747 -0.035040637 0.019602397 0.033814836 0.010704597 0.008553818 -0.019531699 -0.003419997 -0.025963719 0.039433425 -0.014183497 -0.032562537 -0.003595670 0.005823596 -0.032180704 -0.007047649 0.003432355 0.004523135 0.000184975 0.009873481 -0.004225984 -0.009442699 0.012570783 0.005382855 -0.003959484 -0.008787795 -0.006829628 -0.001182048 0.012745248 0.001963938 -0.000716478 -0.011568442 -0.001892283 -0.042521788 -0.017993710 -0.003327932 0.010111245 -0.000478430 0.002288016 0.032724621 0.009334233 0.013388119 0.002205818 0.001434854 -0.003740405 0.004665228 0.003397223 0.002838052 0.003893031 -0.002354877 -0.004261972 -0.005624731 0.000844911 0.001450332 -0.000734351 0.004275309 0.004015003 0.004083806 -0.001543916 -0.004549107 -0.003016729 -0.005467815 0.000350342 0.003952226 0.005931951 0.001778122 -0.002476126 -0.005693465 -0.001209143 0.005320132 -0.001904548 0.000427509 0.001775119 0.002451865 0.007958516 0.001566677 0.000875409 -0.003759930 0.003526118 -0.002522838 0.007272401 0.049946103 0.014793988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.471933220398 -839.471995996616 -0.000062776218 -839.471936507812 0.000059488804 -839.471906310112 0.000030197700 -839.471936997326 -0.000030687214 -839.471938867731 -0.000001870405 -839.471939059425 -0.000000191694 -839.471939067292 -0.000000007867 -839.471939067444 -0.000000000151 -839.471939067522 -0.000000000078 -839.471939067509 0.000000000013 -839.471939068 11 8.356941536593e+02 -4.368496293097e+03 1.490795678586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828176 -18.819852 -18.816691 -18.810691 -18.777813 -10.049780 -10.029280 -9.991404 -9.984499 -9.977507 -9.931862 -9.929262 -9.927704 -9.926997 -9.918603 -9.912484 -9.911927 -1.031169 -1.026382 -0.979913 -0.955966 -0.832172 -0.796081 -0.745010 -0.720835 -0.700356 -0.684002 -0.665552 -0.631198 -0.596659 -0.559266 -0.532243 -0.522314 -0.481497 -0.462245 -0.456374 -0.448955 -0.433854 -0.426204 -0.417951 -0.407949 -0.405757 -0.392393 -0.380372 -0.378711 -0.373553 -0.371461 -0.367271 -0.362087 -0.357016 -0.352139 -0.330592 -0.327693 -0.320196 -0.314689 -0.298740 -0.284402 -0.276091 -0.248391 -0.241292 -0.211098 -0.195206 -0.102317 -0.070011 -0.068098 -0.031889 0.021843 0.045975 0.056812 0.066204 0.083489 0.092240 0.101311 0.108749 0.110528 0.116688 0.124801 0.133411 0.137622 0.141285 0.143548 0.152192 0.158530 0.164967 0.169306 0.171745 0.174802 0.194383 0.202339 0.215312 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29.116857 15.958620 15.959170 15.956616 15.957157 15.953590 15.951691 15.954732 15.953323 15.954727 15.954778 15.955267 15.954788 2.276979 2.512491 2.594834 2.809463 2.555110 1.851714 1.778838 1.757457 1.621254 1.702813 1.648620 1.538165 1.846006 1.663339 1.511464 1.829175 1.543419 1.703828 1.480750 1.655288 1.337245 1.655747 1.472042 1.456370 1.766907 1.347460 1.253397 1.209776 1.247599 1.524181 1.344599 1.294386 1.884868 1.519101 2.021909 1.743599 2.102636 2.129972 2.092410 2.108224 2.108361 1.266643 2.437814 2.075768 2.518411 3.189256 1.982215 1.723962 1.966142 2.294103 2.424829 2.300070 1.175905 1.989161 1.740619 1.895070 1.281874 1.845771 1.116941 1.179065 1.737739 1.360426 1.615518 1.280766 1.436516 1.412610 1.123749 1.616147 1.498454 1.860847 1.485554 1.469553 1.209424 1.352194 1.343118 1.427926 1.436874 1.798725 1.534080 1.611688 1.655797 1.648089 1.331579 1.339141 2.041093 1.900279 1.608646 2.153329 1.648429 1.942009 1.978770 1.905130 2.081737 1.770371 2.365634 2.070061 1.623897 2.219107 1.836509 2.304566 2.062293 2.355401 1.782707 1.859931 2.780587 1.985246 2.017542 1.913247 2.379969 2.160052 2.243213 3.111148 2.387702 2.514136 2.575829 2.181317 2.624487 2.572181 2.281005 2.343941 2.319033 2.505520 2.365403 2.686777 2.604240 2.813425 2.852356 3.014321 2.830194 2.790650 2.972444 2.855602 2.811106 2.802735 2.850382 2.666102 2.779624 2.626714 2.554273 2.675546 2.738574 2.651857 2.787277 2.886371 2.811951 2.955295 2.659027 2.921971 2.692483 3.010241 2.927922 3.061102 3.135850 2.954275 2.992418 5.310975 4.986161 5.361763 5.446977 5.368163 57.409726 57.404723 57.414913 57.410565 57.408885 57.395192 57.387396 57.390090 57.399121 57.395740 57.394265 57.385973 105.840011 105.850105 105.842661 105.845133 105.842092 8.356941536593D+02 PT5895.200S Fri Sep 1 05:15:57 2017 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 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.140530 -0.235616 -0.126192 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82818 -18.81985 -18.81669 -18.81069 -18.77781 -10.04978 -10.02928 -9.99140 -9.98450 -9.97751 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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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13291 0.85868 0.99979 0.95787 1.04883 1.06267 1.11003 0.31572 0.33662 0.33881 1.13242 0.85920 0.95321 0.91616 1.00087 1.11095 1.29648 0.21722 0.29659 0.46025 1.13287 0.85870 0.99805 0.94552 1.11739 1.03324 1.08998 0.35776 0.30642 0.30805 1.13234 0.85934 0.94737 0.89195 1.04849 1.14879 1.24078 0.24863 0.29296 0.47053 1.13253 0.85916 0.97719 0.85807 1.26795 1.10097 1.00901 0.38112 0.27189 0.37288 1.17448 0.81363 0.74289 0.59747 0.88490 0.88751 0.73940 0.03593 0.05351 0.01820 1.17465 0.81370 0.77100 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0.22779 0.50213 0.24361 0.50499 0.24703 0.50259 0.24491 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 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.161925 -0.243360 -0.147979 -0.281188 -0.230791 0.052085 0.189798 0.325098 -0.722319 0.227518 -0.706200 -0.477432 -0.326423 0.352092 -0.380880 0.259704 -0.749136 0.243663 0.230863 0.237202 0.232171 0.233421 0.256574 0.310742 0.260465 0.261495 0.254263 0.247975 0.252503 0.00000 8.56299173e-01 -3.99128528e-01 -1.24949426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1765 -1.0145 -3.1759 3.9815 -83.2452 -98.6462 -101.4237 -5.2332 13.6370 -3.0261 11.1932 -4.2078 -6.9853 -5.2332 13.6370 -3.0261 79.0388 -63.0988 2.9865 -10.6511 -13.6189 -21.6274 4.7422 -11.4067 1.9349 13.0481 -3991.8003 -1054.0053 -344.7469 -43.9319 25.7446 -181.6643 10.8622 -115.9222 22.6983 -1010.8594 -844.0516 -255.3343 6.3139 -25.4880 -28.4220 0 -839.4719391 5.944E-9 2.965E-5 8.3218386,-3.1284127,-5.1934259,-3.8907923,10.1388105,-2.2498437 C01 [X(C12H12O5)] 0.8562992 -0.3991285 -1.2494943 @ 0.000003527 0.000008657 0.000021364 0.000029132 -0.000036776 -0.000000237 0.000001909 -0.000003618 0.000008037 -0.000081736 0.000089015 -0.000027176 -0.000042744 0.000069660 -0.000018278 0.000039595 -0.000007900 -0.000026045 -0.000049107 0.000047178 -0.000000853 -0.000001846 0.000013003 0.000002827 -0.000011829 0.000008686 -0.000011896 -0.000015542 -0.000000211 0.000011156 -0.000006761 -0.000015510 0.000000319 -0.000027781 0.000009462 -0.000021658 0.000014133 -0.000004491 0.000001539 0.000101461 -0.000041292 0.000030237 -0.000010413 0.000002515 -0.000002998 0.000027503 -0.000155000 0.000021694 -0.000001343 0.000046858 0.000002379 -0.000001319 0.000000105 0.000004649 0.000005655 -0.000007040 0.000001516 -0.000000457 -0.000005684 -0.000002405 -0.000002581 -0.000004258 0.000005499 0.000002998 -0.000000864 0.000001146 0.000006566 -0.000009603 0.000001271 0.000022403 0.000006654 0.000003828 -0.000005329 -0.000000391 0.000006145 0.000002032 0.000000524 0.000002999 0.000000919 -0.000004846 -0.000006391 0.000000124 0.000001442 -0.000005403 0.000000831 -0.000006275 -0.000003264 224.1253999999999 AuxInfo=1/0/N:17,9,11,15,13,12,16,14,8,10,6,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOOO1CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s6;s2s8;s7;s8;s10;s4s12;s13s14;s4s5;s16;s9;s9;s9;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000154316 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:17,9,11,15,13,12,16,14,8,10,6,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOOO1CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s6;s2s8;s7;s8;s10;s4s12;s13s14;s4s5;s16;s9;s9;s9;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21326.inp" -scrdir="/scratch/" chk=000154316-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 000154316 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000197 0.000050 0.042986 0.008531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.976708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.5344995226 194 456 194 62 62 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 29 29 29 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 0 224.1253999999999 AuxInfo=1/0/N:17,9,11,15,13,12,16,14,8,10,6,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOOO1CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s6;s2s8;s7;s8;s10;s4s12;s13s14;s4s5;s16;s9;s9;s9;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195449 0.000000 1.577380 2.456992 0.000000 5.808733 5.612673 6.641115 0.000000 5.760706 6.555342 7.001267 2.356401 0.000000 1.544061 2.464002 2.192998 5.157332 5.179311 0.000000 2.185362 1.481521 1.498178 6.142690 6.569564 1.573426 0.000000 2.518881 2.362419 3.097977 3.765080 4.255656 1.509368 2.414081 0.000000 2.505174 3.745977 3.367636 5.722544 5.165233 1.517307 2.700487 2.597413 0.000000 3.238394 1.415042 3.135870 4.201168 5.291757 2.376163 2.327819 1.412766 3.662001 0.000000 3.372062 2.432029 2.489025 7.426537 7.750567 2.739805 1.509730 3.733997 3.247851 3.563485 0.000000 3.433873 3.679965 4.344846 2.532301 2.887079 2.644292 3.805057 1.405685 3.268091 2.453504 5.089412 0.000000 4.490721 2.492272 4.386896 3.697364 5.356847 3.720979 3.685751 2.465623 4.927473 1.402787 4.825401 2.886358 0.000000 4.612636 4.185673 5.302207 1.431320 2.944378 3.869805 4.738102 2.407101 4.620340 2.777838 6.027253 1.417703 2.459745 0.000000 5.042478 3.737822 5.323404 2.371761 4.322356 4.288130 4.697408 2.801398 5.299176 2.401608 5.925645 2.475959 1.411919 1.416558 0.000000 6.245690 6.589529 7.323135 1.411991 1.248026 5.647632 6.871038 4.461724 5.900917 5.220157 8.119497 3.067542 4.958634 2.521562 3.717675 0.000000 7.691359 7.939979 8.748517 2.378868 2.468068 7.143700 8.324571 5.910733 7.407259 6.540108 9.585402 4.536223 6.067521 3.765869 4.706756 1.511979 0.000000 2.794190 4.555830 4.028167 5.408742 4.458370 2.161190 3.605450 2.899391 1.104875 4.198012 4.319010 3.111313 5.339229 4.510913 5.444379 5.347293 6.825180 0.000000 3.477494 3.888460 4.114045 5.716497 5.210417 2.172574 3.094034 2.862668 1.104666 3.775026 3.383748 3.441791 4.923882 4.650175 5.270286 5.905453 7.380665 1.785002 0.000000 2.701324 4.222120 3.368225 6.798993 6.169071 2.167964 2.915163 3.527205 1.102394 4.442405 3.075705 4.317919 5.787002 5.677378 6.291583 6.955811 8.459307 1.785727 1.800381 0.000000 3.383128 3.398197 2.728532 7.998549 8.025631 2.980096 2.156049 4.266483 3.090238 4.391951 1.101910 5.542677 5.730344 6.643488 6.726716 8.541686 10.039782 4.116640 3.359317 2.552554 0.000000 4.128475 2.674202 3.449949 7.369515 7.716732 3.126968 2.163745 3.890180 3.396016 3.668720 1.103008 5.154922 4.808376 6.004926 5.868708 8.062077 9.502609 4.494200 3.163050 3.369118 1.802320 0.000000 4.000197 2.679771 2.744568 8.116081 8.642851 3.621508 2.143955 4.480334 4.309865 4.027366 1.103887 5.878065 5.155047 6.690259 6.396481 8.920904 10.356335 5.355908 4.479809 4.096778 1.789486 1.788463 0.000000 3.612237 4.551272 4.814516 2.817497 2.219568 2.968259 4.386943 2.189562 3.156051 3.452257 5.599297 1.090327 3.976624 2.187839 3.463496 2.817027 4.320012 2.640270 3.401863 4.181325 5.865438 5.685945 6.483773 0.000000 5.256236 2.780863 4.864137 4.562509 6.386626 4.553469 4.186175 3.457683 5.806045 2.181113 5.152001 3.978937 1.092615 3.457107 2.190777 5.893858 6.884479 6.318933 5.763717 6.585557 6.154066 5.105335 5.272210 5.069222 0.000000 6.093942 4.660127 6.329130 2.516565 4.775235 5.381354 5.729618 3.894524 6.374220 3.406860 6.920387 3.449181 2.184014 2.162655 1.093815 3.920712 4.583347 6.484686 6.297774 7.377716 7.764550 6.819580 7.324910 4.343455 2.542369 0.000000 7.865114 8.149466 8.877640 2.642689 3.171701 7.486466 8.598293 6.216094 7.920581 6.743442 9.943380 4.892417 6.173292 4.015538 4.803404 2.156808 1.103857 7.355455 8.005455 8.954730 10.429808 9.951079 10.641531 4.773998 6.922523 4.564717 0.000000 8.205011 8.735483 9.382098 3.329041 2.623103 7.692292 8.983500 6.585445 7.777946 7.362288 10.212848 5.182025 7.016472 4.630250 5.694184 2.146130 1.099215 7.076953 7.756597 8.791367 10.576202 10.130179 11.044343 4.755266 7.882941 5.648207 1.802002 0.000000 8.284250 8.137734 9.225054 2.631051 3.182360 7.580738 8.659303 6.268232 7.856119 6.739448 9.852849 4.957941 6.113380 4.009367 4.728551 2.158437 1.103613 7.376861 7.693363 8.939025 10.383704 9.663628 10.601025 4.894238 6.830621 4.430460 1.777677 1.803262 0.000000 C12H12O5 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 0 224.1253999999999 AuxInfo=1/0/N:17,9,11,15,13,12,16,14,8,10,6,7,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOOO1CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;;s1;s2s3s6;s6;s6;s2s8;s7;s8;s10;s4s12;s13s14;s4s5;s16;s9;s9;s9;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0606380 0.2601649 0.2268062 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= 8001 NPrTT= 41434 LenC2= 7154 LenP2D= 23816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.78D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.159070541721 -839.122812400444 0.036258141276 -839.330684149124 -0.207871748680 -839.338632459698 -0.007948310574 -839.436866646820 -0.098234187121 -839.470793125071 -0.033926478251 -839.471557276627 -0.000764151556 -839.471925600002 -0.000368323374 -839.472019850343 -0.000094250341 -839.472023722625 -0.000003872282 -839.471944757877 0.000078964748 -839.471944786748 -0.000000028871 -839.471945078734 -0.000000291985 -839.471945136959 -0.000000058225 -839.471945162233 -0.000000025274 -839.471945164551 -0.000000002318 -839.471945164635 -0.000000000083 -839.471945164700 -0.000000000066 -839.471945164694 0.000000000007 -839.471945165 19 8.356940437613e+02 -4.368496078896e+03 1.490795590447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 3.56D+02 7.64D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.60D+02 3.06D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 8.11D-01 6.94D-02. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 3.79D-04 1.58D-03. 65 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 3.59D-08 1.87D-05. 12 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 6.01D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.49D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.977 1.145 147.109 -1.729 -0.408 87.594 341.487 13.796 317.999 4.775 -9.206 150.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1557S Fri Sep 1 05:22:36 2017 -18.82818 -18.81985 -18.81670 -18.81068 -18.77783 -10.04979 -10.02928 -9.99141 -9.98450 -9.97750 -9.93187 -9.92926 -9.92771 -9.92700 -9.91861 -9.91249 -9.91192 -1.03117 -1.02638 -0.97991 -0.95597 -0.83217 -0.79608 -0.74501 -0.72084 -0.70036 -0.68400 -0.66555 -0.63120 -0.59666 -0.55927 -0.53224 -0.52231 -0.48150 -0.46225 -0.45638 -0.44896 -0.43386 -0.42620 -0.41795 -0.40795 -0.40576 -0.39239 -0.38037 -0.37871 -0.37355 -0.37146 -0.36727 -0.36209 -0.35701 -0.35214 -0.33059 -0.32769 -0.32020 -0.31469 -0.29874 -0.28440 -0.27609 -0.24839 -0.24130 -0.21110 -0.19521 -0.10232 -0.07002 -0.06810 -0.03189 0.02184 0.04598 0.05682 0.06620 0.08350 0.09224 0.10131 0.10875 0.11053 0.11669 0.12480 0.13341 0.13761 0.14128 0.14355 0.15218 0.15853 0.16496 0.16931 0.17175 0.17480 0.19438 0.20234 0.21532 0.22612 0.23385 0.23650 0.23817 0.24744 0.25509 0.26136 0.26931 0.27514 0.28690 0.29776 0.29860 0.31418 0.33308 0.33709 0.34038 0.34135 0.36338 0.36732 0.36912 0.38139 0.38700 0.39076 0.39412 0.40239 0.40335 0.41881 0.42788 0.43542 0.46626 0.48293 0.48755 0.50347 0.51111 0.53571 0.54997 0.56440 0.57390 0.60670 0.61790 0.63112 0.64528 0.65347 0.68323 0.69266 0.70799 0.72132 0.73794 0.76194 0.78934 0.80955 0.81550 0.84158 0.84753 0.85316 0.87660 0.88940 0.90815 0.91660 0.94569 0.95994 0.97727 1.00686 1.01496 1.03743 1.04199 1.05147 1.07611 1.08558 1.09687 1.10899 1.11975 1.13057 1.14454 1.15572 1.17871 1.21394 1.24584 1.26981 1.32383 1.36814 1.42037 1.55596 1.63563 1.68923 1.77848 1.88035 22.26992 22.35787 22.47497 22.51248 22.55842 22.59340 22.59937 22.62051 22.62953 22.67208 22.70507 22.77693 41.45189 41.49573 41.50830 41.51676 41.57603 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 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.161885 -0.243429 -0.147992 -0.281194 -0.230744 0.051758 0.189968 0.325131 -0.722220 0.227597 -0.706195 -0.477523 -0.326456 0.352148 -0.380830 0.259651 -0.749174 0.243678 0.230870 0.237218 0.232182 0.233404 0.256556 0.310768 0.260464 0.261471 0.254276 0.247983 0.252518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C C C C C C C C C -0.161885 -0.243429 -0.147992 -0.281194 -0.230744 0.051758 0.189968 0.325131 -0.010455 0.227597 0.015947 -0.166755 -0.065992 0.352148 -0.119359 0.259651 0.005603 0.00000 -7.61613444e-01 3.61807134e-01 -1.32018676e+00 2.08977074e+02 1.14450486e+00 1.47108794e+02 -1.72882613e+00 -4.08483043e-01 8.75935435e+01 -7.7509 -0.0008 -0.0006 -0.0004 1.1047 6.8325 28.8019 36.3529 61.8782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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