Gaussian 09 GINC-KIMIK2065 CBGUSER 000262468 EM64L-G09RevD.01 7-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 176.13049999999993 0 1 AuxInfo=1/0/N:11,12,13,6,7,9,10,4,8,14,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.3,14.1/rA:36O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s6s8;s7s8;s5;s5;s5;s1s2s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30515.inp" -scrdir="/scratch/" chk=000262468.chk nprocshared=4 mem=3GB #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 000262468 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 8 14 34 14 35 36 5 6 7 15 11 12 13 9 16 17 10 18 19 9 10 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.222 1.4968 1.4127 1.0201 1.4214 1.0079 1.0148 1.5644 1.5423 1.5422 1.1185 1.5432 1.5395 1.5434 1.5334 1.1059 1.1074 1.5317 1.1075 1.1059 1.5408 1.542 1.1261 1.108 1.1078 1.1085 1.1075 1.0944 1.0948 1.0951 1.0942 1.0946 1.0951 1.0947 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 14 35 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 9 9 16 4 4 4 10 10 18 2 2 2 9 9 10 6 6 6 8 8 21 7 7 7 8 8 23 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 34 34 35 36 36 6 7 15 7 15 15 11 12 13 12 13 13 9 16 17 16 17 17 10 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 3 3 117.5023 114.1621 118.5692 120.0004 115.0097 113.1208 112.3534 112.3682 106.9633 109.2927 107.8237 107.8137 109.4019 111.6405 109.4655 109.1118 108.0376 109.1103 111.6295 110.0418 110.0215 110.1304 109.169 105.6737 111.3439 110.0841 110.1878 109.2777 110.1275 105.6617 108.5217 112.0382 106.7709 111.3604 109.3951 108.627 113.1729 109.6987 109.8205 108.2526 109.82 105.8009 112.8776 110.1748 109.8437 109.6503 108.6546 105.3552 111.5984 111.2209 111.7749 107.3149 107.5466 107.1408 111.6194 111.5699 111.1907 107.7116 107.2818 107.238 111.8183 111.1749 111.5752 107.1372 107.6061 107.2858 123.6191 120.6535 115.7211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 34 34 34 8 8 34 34 35 35 36 36 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 10 20 9 10 20 1 3 1 3 1 2 1 2 11 12 13 11 12 13 11 12 13 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 -159.1576 77.4736 -41.3348 55.3066 -68.0621 173.1295 14.3064 -166.6024 158.2985 -22.6102 153.5283 -25.5921 13.2033 -165.917 177.1164 -62.0078 58.9089 -59.1363 61.7395 -177.3438 58.9881 179.8639 -59.2194 -177.3389 60.0631 -55.9771 57.2171 -65.381 178.5788 -59.7202 177.6817 61.6415 176.672 55.3207 -60.8271 -57.8924 -179.2438 64.6084 59.0512 -62.3002 -178.448 -57.1976 -177.0064 63.2869 -179.598 60.5932 -59.1135 61.8971 -57.9117 -177.6184 60.3127 -60.2555 -179.927 -178.6425 60.7893 -58.8822 -60.8108 178.6211 58.9496 -63.717 176.583 56.8579 177.2287 57.5287 -62.1964 58.7228 -60.9772 179.2977 -54.1947 66.8108 -177.3099 68.3527 -170.6418 -54.7626 -176.0496 -55.044 60.8352 55.5085 178.457 -65.9154 177.3289 -59.7225 55.9051 -67.0271 55.9215 171.549 -74.0284 164.1518 49.0871 49.7467 -72.0731 172.8622 169.8319 48.0121 -67.0526 71.3437 -51.8963 -166.5616 -50.412 -173.6521 71.6826 -170.95 65.81 -48.8553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7719 LenP2D= 25796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.40D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00228 0.00243 0.00274 0.00376 0.00443 0.00506 0.00548 0.00579 0.00837 0.01384 0.01484 0.01775 0.01941 0.03519 0.03583 0.03779 0.04366 0.04390 0.04630 0.04729 0.04843 0.04901 0.05006 0.05291 0.05302 0.05320 0.05324 0.05401 0.05488 0.05501 0.05517 0.05552 0.05763 0.06027 0.06321 0.07430 0.08203 0.08227 0.08279 0.08377 0.08475 0.09377 0.12072 0.13502 0.14553 0.14787 0.15015 0.15743 0.15792 0.15961 0.15989 0.16000 0.16000 0.16000 0.16008 0.16013 0.16063 0.16117 0.16235 0.16861 0.20681 0.21263 0.21989 0.24763 0.25497 0.26999 0.27528 0.27897 0.28186 0.28344 0.28572 0.28723 0.28911 0.29913 0.31095 0.31369 0.31951 0.32022 0.32781 0.32811 0.32866 0.32884 0.32995 0.33041 0.33309 0.33426 0.34241 0.34262 0.34287 0.34299 0.34312 0.34334 0.34494 0.34893 0.35286 0.40935 0.43099 0.44356 0.45366 0.47092 0.79577 RFO step: Lambda=-1.18997224D-07. 1 2 0.00091797 0.00000047 0.00000541 0.00000540 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.40148 2.79587 2.62870 1.92799 2.64580 1.92277 1.92067 2.98369 2.93811 2.93805 2.10802 2.93909 2.93591 2.93888 2.93047 2.10005 2.08918 2.92226 2.08824 2.09632 2.92165 2.93198 2.08856 2.09404 2.09256 2.08845 2.09716 2.09226 2.09070 2.08739 2.08994 2.08891 2.09115 2.08767 2.09090 2.09226 2.11296 2.06379 2.10333 2.16529 2.03360 2.08075 1.98992 1.99040 1.84562 1.90172 1.86186 1.86478 1.91389 1.95776 1.91637 1.89759 1.87775 1.89864 1.95315 1.90700 1.93310 1.92490 1.89320 1.84974 1.95605 1.92774 1.91482 1.89997 1.90203 1.86057 1.91993 1.95718 1.85190 1.92061 1.92039 1.89242 1.97222 1.89393 1.92933 1.88046 1.91708 1.86702 1.96129 1.93561 1.90947 1.89968 1.88667 1.86816 1.93817 1.92474 1.95709 1.88133 1.88498 1.87465 1.95042 1.94945 1.92187 1.88803 1.87467 1.87627 1.95765 1.92506 1.93813 1.87334 1.88539 1.88134 2.14607 2.12414 2.01297 -2.68679 1.45294 -0.61018 0.53900 -1.60446 2.61560 0.00461 -3.14100 3.06011 -0.08550 3.05289 -0.08474 0.00277 -3.13486 3.07017 -1.10277 1.01051 -1.01333 1.09691 -3.07299 1.03033 3.14058 -1.02932 -3.07015 1.07602 -0.95525 0.96754 -1.16947 3.08244 -1.03974 3.10644 1.07516 3.05622 0.93444 -1.11159 -0.98175 -3.10352 1.13363 1.02365 -1.09813 3.13903 -0.93117 -3.01550 1.17947 -3.07741 1.12145 -0.96677 1.15236 -0.93197 -3.02018 1.06512 -1.05275 -3.13610 -3.09844 1.06687 -1.01648 -1.05834 3.10697 1.02362 -1.17129 3.02476 0.94024 3.02994 0.94281 -1.14171 0.97721 -1.10993 3.08874 -0.96788 1.11647 -3.12441 1.15889 -3.03995 -0.99764 -3.10568 -1.02134 1.02097 0.98619 3.11688 -1.10955 3.12382 -1.02867 1.02808 -1.13654 0.99415 3.05090 -1.24306 2.94803 0.92022 0.92177 -1.17033 3.08504 3.00597 0.91387 -1.11394 1.21506 -0.93590 -2.95923 -0.92801 -3.07897 1.18089 -3.02918 1.10305 -0.92027 0.00016 -0.00007 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00025 -0.00010 -0.00007 -0.00001 -0.00014 -0.00005 -0.00008 0.00000 -0.00004 -0.00006 0.00001 0.00003 0.00002 0.00003 0.00007 -0.00001 -0.00002 0.00008 -0.00002 0.00000 0.00006 0.00007 0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00017 -0.00031 -0.00036 0.00010 0.00014 0.00014 0.00004 -0.00002 0.00003 -0.00011 -0.00012 -0.00002 0.00011 0.00006 -0.00007 -0.00003 -0.00006 -0.00009 0.00001 0.00002 0.00003 0.00000 0.00005 -0.00006 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0.00002 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00009 0.00004 0.00003 0.00003 0.00001 -0.00007 0.00003 0.00004 0.00022 -0.00003 0.00008 0.00061 0.00036 0.00047 0.00006 0.00033 -0.00034 -0.00007 0.00162 0.00135 -0.00059 -0.00086 -0.00030 -0.00021 -0.00027 -0.00034 -0.00025 -0.00031 -0.00023 -0.00014 -0.00020 0.00001 -0.00002 -0.00005 0.00007 0.00004 0.00001 -0.00001 -0.00004 -0.00007 -0.00007 -0.00012 -0.00013 -0.00014 -0.00019 -0.00020 -0.00015 -0.00020 -0.00021 -0.00026 -0.00022 -0.00020 -0.00023 -0.00018 -0.00016 -0.00028 -0.00023 -0.00021 -0.00125 -0.00125 -0.00125 -0.00121 -0.00121 -0.00121 -0.00119 -0.00118 -0.00118 -0.00036 -0.00032 -0.00030 -0.00036 -0.00032 -0.00030 -0.00048 -0.00044 -0.00042 0.00019 0.00025 0.00016 0.00028 0.00034 0.00025 0.00019 0.00024 0.00015 -0.00004 0.00002 -0.00015 0.00013 0.00019 0.00002 -0.00002 0.00004 -0.00012 -0.00045 -0.00041 -0.00042 -0.00028 -0.00025 -0.00026 -0.00010 -0.00006 -0.00007 0.00037 0.00039 0.00036 0.00019 0.00021 0.00017 0.00004 0.00005 0.00002 0.00032 -0.00023 0.00006 0.00003 -0.00010 -0.00002 -0.00005 -0.00021 0.00004 0.00006 0.00002 -0.00002 0.00003 -0.00001 0.00017 -0.00004 -0.00002 0.00001 0.00003 -0.00005 0.00014 0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00003 0.00005 0.00014 -0.00026 -0.00035 0.00029 0.00024 0.00010 0.00001 0.00002 0.00004 -0.00016 -0.00003 0.00000 0.00001 0.00006 0.00004 -0.00006 -0.00005 -0.00013 0.00010 0.00007 0.00002 -0.00006 0.00001 -0.00010 0.00019 -0.00002 -0.00007 0.00004 -0.00005 0.00007 0.00014 -0.00049 0.00023 -0.00002 0.00003 0.00005 -0.00030 0.00002 0.00001 0.00005 0.00016 0.00003 -0.00001 -0.00030 0.00016 0.00002 0.00010 -0.00006 -0.00005 -0.00004 0.00003 0.00006 0.00007 -0.00009 -0.00001 0.00004 0.00005 0.00002 -0.00001 -0.00008 -0.00005 -0.00001 0.00006 0.00007 0.00003 -0.00011 -0.00004 0.00015 0.00016 -0.00029 -0.00010 0.00106 0.00061 0.00080 0.00035 0.00022 -0.00055 -0.00068 0.00150 0.00163 -0.00073 -0.00061 -0.00011 -0.00005 -0.00007 0.00005 0.00011 0.00009 0.00003 0.00009 0.00007 0.00041 0.00041 0.00030 0.00028 0.00027 0.00017 0.00038 0.00037 0.00027 -0.00056 -0.00054 -0.00059 -0.00038 -0.00036 -0.00041 -0.00057 -0.00055 -0.00059 -0.00037 -0.00034 -0.00036 -0.00041 -0.00038 -0.00040 -0.00034 -0.00030 -0.00033 -0.00155 -0.00154 -0.00155 -0.00152 -0.00151 -0.00152 -0.00160 -0.00159 -0.00159 -0.00071 -0.00069 -0.00069 -0.00071 -0.00069 -0.00069 -0.00070 -0.00068 -0.00068 0.00022 0.00006 0.00010 0.00027 0.00011 0.00015 0.00025 0.00010 0.00013 -0.00006 0.00016 0.00010 0.00007 0.00029 0.00023 0.00000 0.00022 0.00016 -0.00083 -0.00050 -0.00073 -0.00045 -0.00012 -0.00034 -0.00028 0.00006 -0.00017 0.00073 0.00061 0.00039 0.00038 0.00026 0.00003 0.00024 0.00012 -0.00011 2.40180 2.79564 2.62876 1.92802 2.64571 1.92275 1.92063 2.98348 2.93816 2.93811 2.10804 2.93906 2.93595 2.93887 2.93065 2.10001 2.08917 2.92227 2.08827 2.09627 2.92179 2.93202 2.08854 2.09400 2.09252 2.08844 2.09713 2.09223 2.09065 2.08737 2.08992 2.08886 2.09111 2.08765 2.09085 2.09222 2.11301 2.06393 2.10307 2.16493 2.03388 2.08098 1.99002 1.99042 1.84564 1.90176 1.86169 1.86474 1.91389 1.95777 1.91643 1.89763 1.87769 1.89859 1.95303 1.90709 1.93317 1.92492 1.89314 1.84975 1.95595 1.92793 1.91480 1.89991 1.90207 1.86053 1.92000 1.95732 1.85142 1.92084 1.92037 1.89245 1.97227 1.89363 1.92936 1.88048 1.91713 1.86718 1.96132 1.93560 1.90917 1.89985 1.88670 1.86826 1.93811 1.92470 1.95705 1.88136 1.88504 1.87472 1.95033 1.94944 1.92191 1.88808 1.87469 1.87626 1.95757 1.92500 1.93813 1.87339 1.88546 1.88137 2.14596 2.12410 2.01312 -2.68663 1.45266 -0.61029 0.54005 -1.60384 2.61640 0.00496 -3.14078 3.05956 -0.08618 3.05439 -0.08311 0.00204 -3.13547 3.07006 -1.10282 1.01044 -1.01328 1.09702 -3.07290 1.03036 3.14066 -1.02926 -3.06974 1.07643 -0.95495 0.96782 -1.16919 3.08261 -1.03936 3.10681 1.07543 3.05566 0.93390 -1.11218 -0.98212 -3.10388 1.13323 1.02308 -1.09867 3.13843 -0.93155 -3.01584 1.17910 -3.07782 1.12107 -0.96717 1.15202 -0.93227 -3.02051 1.06357 -1.05429 -3.13765 -3.09996 1.06536 -1.01799 -1.05994 3.10539 1.02203 -1.17200 3.02407 0.93955 3.02923 0.94212 -1.14240 0.97651 -1.11061 3.08806 -0.96766 1.11653 -3.12432 1.15916 -3.03983 -0.99750 -3.10543 -1.02124 1.02110 0.98613 3.11704 -1.10946 3.12389 -1.02838 1.02831 -1.13655 0.99437 3.05106 -1.24390 2.94753 0.91949 0.92132 -1.17044 3.08470 3.00569 0.91393 -1.11411 1.21579 -0.93529 -2.95884 -0.92763 -3.07871 1.18093 -3.02894 1.10317 -0.92038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000017 0.004555 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287719e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 8 14 34 14 35 36 5 6 7 15 11 12 13 9 16 17 10 18 19 9 10 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.2708 1.4795 1.391 1.0202 1.4001 1.0175 1.0164 1.5789 1.5548 1.5547 1.1155 1.5553 1.5536 1.5552 1.5507 1.1113 1.1055 1.5464 1.105 1.1093 1.5461 1.5515 1.1052 1.1081 1.1073 1.1052 1.1098 1.1072 1.1063 1.1046 1.1059 1.1054 1.1066 1.1047 1.1065 1.1072 -DE/DX = 0.0002|-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 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 8 8 14 14 14 35 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 9 9 16 4 4 4 10 10 18 2 2 2 9 9 10 6 6 6 8 8 21 7 7 7 8 8 23 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 34 34 35 36 36 6 7 15 7 15 15 11 12 13 12 13 13 9 16 17 16 17 17 10 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 3 3 121.0638 118.2465 120.5117 124.0618 116.5165 119.2181 114.0143 114.0418 105.7463 108.9605 106.6766 106.8437 109.6579 112.1712 109.7998 108.7238 107.587 108.784 111.9074 109.263 110.7585 110.2886 108.4726 105.9823 112.0734 110.4513 109.7111 108.8604 108.9783 106.603 110.0038 112.1384 106.1063 110.043 110.03 108.4274 113.0 108.5141 110.5425 107.7427 109.8404 106.9722 112.3736 110.9025 109.4045 108.8439 108.0984 107.0375 111.0488 110.2797 112.1332 107.7924 108.0013 107.4097 111.7506 111.6952 110.1148 108.1763 107.4106 107.5022 112.1651 110.2977 111.047 107.3343 108.0249 107.7928 122.9607 121.7041 115.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 34 34 34 8 8 34 34 35 35 36 36 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 10 20 9 10 20 1 3 1 3 1 2 1 2 11 12 13 11 12 13 11 12 13 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 -153.9416 83.2476 -34.9609 30.8823 -91.9285 149.863 0.2641 -179.9659 175.3314 -4.8987 174.9177 -4.8554 0.1587 -179.6144 175.908 -63.1841 57.8982 -58.0595 62.8484 -176.0693 59.0338 179.9418 -58.9759 -175.9068 61.6516 -54.7321 55.4362 -67.0054 176.6108 -59.5726 177.9858 61.6021 175.1084 53.5396 -63.6894 -56.2499 -177.8187 64.9524 58.6508 -62.9181 179.853 -53.3524 -172.7755 67.5785 -176.3226 64.2543 -55.3918 66.0254 -53.3978 -173.0438 61.0269 -60.3181 -179.6852 -177.5278 61.1273 -58.2399 -60.6386 178.0165 58.6493 -67.1099 173.3061 53.8721 173.6029 54.0189 -65.4151 55.99 -63.594 176.9719 -55.4554 63.9689 -179.0157 66.3995 -174.1762 -57.1608 -177.9425 -58.5182 58.4972 56.5044 178.584 -63.5727 178.9817 -58.9386 58.9046 -65.1192 56.9605 174.8037 -71.2222 168.9097 52.7245 52.8133 -67.0548 176.76 172.2291 52.361 -63.8241 69.6175 -53.6231 -169.5512 -53.1712 -176.4118 67.6601 -173.5591 63.2003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85929 0.96793 0.83392 1.19024 1.16697 1.06358 0.36933 0.36743 0.31204 1.15923 0.83110 0.82744 0.72871 0.96086 1.00924 1.11940 0.14236 0.21590 0.39993 1.15919 0.83122 0.82986 0.74062 1.02341 1.04799 1.05392 0.29921 0.33442 0.31163 1.17435 0.81406 0.72019 0.58910 0.86520 0.88101 0.86366 -0.01627 0.06556 0.00410 1.17438 0.81400 0.72501 0.48897 0.85871 0.85320 0.85531 0.00665 -0.05563 -0.07689 1.17425 0.81415 0.71957 0.64326 0.88557 0.89966 0.88692 0.15270 0.20003 0.14405 1.17425 0.81415 0.71895 0.64491 0.87651 0.88905 0.90779 0.11068 0.15943 0.21097 1.17439 0.81415 0.72928 0.60320 0.89150 0.82378 0.85970 0.08537 0.06195 0.02743 1.17426 0.81415 0.71991 0.65318 0.87676 0.89246 0.90088 0.07726 0.16577 0.18236 1.17427 0.81414 0.72084 0.64368 0.88890 0.90105 0.87983 0.11935 0.17768 0.13140 1.17423 0.81422 0.72518 0.70604 0.91283 0.92116 0.88552 0.22229 0.24405 0.15954 1.17422 0.81423 0.72427 0.70752 0.92236 0.88688 0.91454 0.24150 0.17176 0.22276 1.17423 0.81422 0.72521 0.70585 0.90110 0.90862 0.90969 0.20319 0.21319 0.21145 1.17449 0.81444 0.79654 0.14430 0.85492 0.82804 0.81562 0.13113 0.09636 0.12176 0.51354 0.29465 0.51829 0.28858 0.51652 0.26136 0.51643 0.26582 0.51689 0.28198 0.50597 0.23969 0.51333 0.28524 0.51247 0.27139 0.51187 0.25018 0.51350 0.28507 0.51609 0.26852 0.51554 0.27076 0.51746 0.26187 0.51782 0.26373 0.51731 0.25908 0.51504 0.26832 0.51784 0.26282 0.51548 0.27019 0.51612 0.26814 0.50121 0.21451 0.50374 0.20847 0.49447 0.18407 -2.3712 -1.5558 2.4331 3.7367 -96.1283 -84.6826 -87.4656 -9.0325 10.2678 -3.7710 -6.7028 4.7429 1.9599 -9.0325 10.2678 -3.7710 18.3889 11.7765 -1.7059 24.1526 -44.2091 40.1505 14.4457 -2.8315 3.7267 -9.7951 -3749.2063 -680.8448 -574.7076 -216.6149 182.9182 -24.7011 -27.4878 18.7374 -17.7797 -672.5066 -742.4168 -197.9793 -48.1203 30.8946 -27.2488 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 0 176.13049999999993 AuxInfo=1/0/N:11,12,13,6,7,9,10,4,8,14,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.3,14.1/rA:36O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s6s8;s7s8;s5;s5;s5;s1s2s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339551 0.000000 2.333525 2.358404 0.000000 5.612633 3.765461 5.904695 0.000000 6.967050 5.027320 6.941443 1.578900 0.000000 5.264959 3.123838 5.312112 1.554783 2.628374 0.000000 4.576320 3.136165 5.035971 1.554749 2.628754 2.530896 0.000000 2.852964 1.479513 3.741278 3.042680 4.547482 2.582387 2.573937 0.000000 4.283827 2.478764 4.788703 2.573192 3.999418 1.550740 2.965395 1.546069 0.000000 3.419139 2.515223 4.499483 2.572078 3.996743 2.974815 1.546392 1.551538 2.538080 0.000000 7.647321 6.013810 7.851519 2.562043 1.555298 3.973816 3.073094 5.421151 5.129585 4.460380 0.000000 7.057458 5.025287 6.536465 2.599628 1.553618 3.173618 3.170763 5.002648 4.616046 4.615604 2.526658 0.000000 8.075650 6.007902 8.029437 2.564189 1.555190 3.073827 3.975591 5.426814 4.471730 5.130189 2.509832 2.527521 0.000000 1.270806 1.391047 1.400099 5.020813 6.260429 4.509409 4.117548 2.499573 3.751354 3.289666 7.108487 6.160593 7.340800 0.000000 6.018431 4.399500 6.654982 1.115516 2.166393 2.158045 2.160259 3.347166 2.770250 2.765639 2.731839 3.521760 2.734034 5.616117 0.000000 5.182163 2.872610 4.751037 2.189147 2.884034 1.111297 2.818807 2.894234 2.198841 3.408077 4.317906 2.837901 3.462405 4.216001 3.083440 0.000000 6.242357 4.094493 6.238503 2.204095 2.851462 1.105548 3.503828 3.518992 2.171050 3.975097 4.264874 3.497079 2.690277 5.483040 2.509571 1.770249 0.000000 5.231890 4.114084 5.830666 2.199774 2.838027 3.501435 1.105049 3.517561 3.973029 2.171929 2.675743 3.473221 4.256454 4.927350 2.516257 3.829114 4.364814 0.000000 4.408319 2.848801 4.392137 2.193462 2.907032 2.806640 1.109327 2.851522 3.369261 2.176626 3.493827 2.860782 4.335553 3.735686 3.087489 2.639102 3.828662 1.775470 0.000000 2.509755 2.077917 3.948505 4.008772 5.559153 3.529413 3.510262 1.105219 2.186864 2.170918 6.352150 6.097861 6.364743 2.596719 4.106675 3.914253 4.337703 4.323799 3.861074 0.000000 4.860335 3.411448 5.724030 2.831680 4.272145 2.173486 3.368362 2.159269 1.108118 2.806004 5.229359 5.193385 4.561712 4.564821 2.569430 3.099122 2.475565 4.199594 4.045088 2.443696 0.000000 4.460125 2.675619 4.722001 3.534764 4.818610 2.199118 3.973146 2.186011 1.107336 3.501634 6.080443 5.258979 5.111854 3.843344 3.783848 2.528527 2.506131 5.022321 4.198548 2.549708 1.780588 0.000000 2.892500 2.711672 4.185069 3.534303 4.817935 3.976886 2.198222 2.176305 3.490198 1.105158 5.106562 5.257653 6.081688 3.010962 3.782864 4.232747 5.020793 2.515104 2.506404 2.510455 3.808401 4.333104 0.000000 4.089353 3.443173 5.477022 2.841817 4.279187 3.385470 2.182484 2.169940 2.818484 1.109768 4.558677 5.201471 5.239637 4.181413 2.576081 4.085638 4.205350 2.494389 3.092362 2.432171 2.631523 3.826672 1.780917 0.000000 7.817672 6.327477 8.318751 2.759559 2.209466 4.213947 3.324484 5.493804 5.163326 4.456176 1.107177 3.503992 2.809070 7.422486 2.464531 4.800839 4.434033 2.837970 4.027677 6.301309 5.028711 6.167303 5.148724 4.280161 0.000000 8.679261 6.975371 8.733023 3.528428 2.199037 4.804428 4.124751 6.461894 6.080607 5.551509 1.106349 2.802986 2.691056 8.080540 3.709065 5.050929 4.941446 3.718684 4.409597 7.418744 6.192212 6.970561 6.177641 5.662588 1.788421 0.000000 7.247643 5.826188 7.461220 2.891414 2.221176 4.355862 2.808301 5.354422 5.376987 4.214311 1.104597 2.757464 3.495212 6.764288 3.207005 4.574531 4.876968 2.139593 3.085786 6.273421 5.573818 6.367471 4.641903 4.426218 1.789378 1.781975 0.000000 6.898917 4.703616 6.142126 2.878875 2.215916 2.865193 3.568101 4.853696 4.317034 4.817316 3.509002 1.105949 2.795040 5.880689 3.868776 2.248240 3.082569 4.143037 3.144477 5.945568 5.027340 4.749648 5.507386 5.486009 4.383107 3.807410 3.802314 0.000000 6.532921 4.700579 5.967843 2.872166 2.214805 3.562782 2.854789 4.841085 4.803862 4.307638 2.796892 1.105401 3.508841 5.664958 3.863295 3.124958 4.157179 3.051336 2.268376 5.927898 5.465286 5.497303 4.740406 5.026484 3.801918 3.197614 2.571126 1.791017 0.000000 8.130858 6.114275 7.521931 3.557692 2.195620 4.175614 4.170227 6.104791 5.664146 5.660202 2.749498 1.106588 2.754011 7.222382 4.345824 3.850533 4.325784 4.296273 3.874035 7.197030 6.185682 6.278983 6.273764 6.190148 3.789642 2.567872 3.052046 1.783267 1.783872 0.000000 8.013570 5.811900 7.782834 2.890568 2.221593 2.805400 4.355060 5.358864 4.222301 5.377929 3.496096 2.763836 1.104748 7.181068 3.203943 3.048365 2.153006 4.866784 4.584484 6.289289 4.425149 4.643073 6.367121 5.583083 3.850310 3.701847 4.382493 2.574290 3.804995 3.066606 0.000000 9.041045 6.967847 8.882251 3.530718 2.199252 4.123588 4.806236 6.465811 5.561220 6.080475 2.696336 2.798719 1.106456 8.274037 3.714273 4.371723 3.732883 4.931947 5.072325 7.429022 5.666302 6.180748 6.971633 6.202995 3.100907 2.403319 3.702645 3.185653 3.805964 2.566587 1.781322 0.000000 8.267526 6.328863 8.503312 2.766384 2.209345 3.332152 4.220153 5.507179 4.478687 5.167735 2.803716 3.504894 1.107174 7.664930 2.471645 4.008340 2.851466 4.433210 4.819274 6.322496 4.295285 5.164200 6.172873 5.042414 2.649601 3.084967 3.847554 3.804155 4.382408 3.790856 1.789765 1.788508 0.000000 3.246538 1.020249 2.539354 3.611655 4.647931 2.813015 3.218961 2.158386 2.623644 3.073693 5.784912 4.408588 5.570842 2.101674 4.428069 2.227636 3.720605 4.248885 2.710892 2.955363 3.697696 2.708665 3.405350 4.045915 6.242575 6.651298 5.659695 3.934297 4.140825 5.461581 5.269072 6.470303 6.040366 0.000000 3.263908 2.599927 1.017486 5.864527 6.741777 5.159605 5.169986 4.077327 4.863121 4.893025 7.763831 6.159264 7.755955 2.142740 6.720066 4.422751 6.008493 6.021251 4.406169 4.470101 5.893215 4.707819 4.739471 5.921081 8.331469 8.565157 7.433948 5.642711 5.643047 7.088618 7.418601 8.553234 8.330529 2.364556 0.000000 2.527556 3.269973 1.016376 6.833391 7.880578 6.298700 5.860784 4.553291 5.698819 5.228930 8.714372 7.463033 9.011744 2.064929 7.550080 5.763277 7.235549 6.571749 5.225383 4.599458 6.578581 5.619544 4.752652 6.161486 9.167514 9.602599 8.252529 7.105254 6.827672 8.429524 8.790491 9.857526 9.473425 3.549067 1.754396 0.000000 1.3673191 0.3154623 0.3104374 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= 181 181 181 181 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7697 LenP2D= 25679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.50D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -615.862939307832 -615.882866206408 -0.019926898576 -616.182616491301 -0.299750284893 -616.100044293932 0.082572197369 -616.275592453975 -0.175548160043 -616.296825929847 -0.021233475872 -616.297275156379 -0.000449226532 -616.297327889229 -0.000052732850 -616.297339890766 -0.000012001537 -616.297221318795 0.000118571971 -616.297221830558 -0.000000511763 -616.297221962063 -0.000000131505 -616.297222111469 -0.000000149406 -616.297222154437 -0.000000042968 -616.297222155117 -0.000000000679 -616.297222155222 -0.000000000106 -616.297222155245 -0.000000000023 -616.297222155 17 6.135015853469e+02 -3.390247936573e+03 1.182498726938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.32895031e-01 -6.12112401e-01 9.57242468e-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 30 31 32 33 34 35 36 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029997545 0.035365813 -0.042901731 0.004107239 -0.000309114 -0.012846313 -0.003901135 0.008498490 0.001660045 -0.002964140 -0.003598065 0.001385782 -0.004649838 0.003195327 -0.002113739 -0.003857775 0.004666967 0.002262310 -0.002798457 0.000635311 -0.005718036 0.013705085 0.007931137 0.005406883 0.003806643 0.008299789 0.003204335 0.006181372 -0.000555563 -0.008596356 0.000332914 -0.002122287 0.000093607 0.000568736 -0.000935980 0.000122004 -0.000045436 -0.001638584 0.001241197 -0.025267141 -0.034327480 0.041395332 0.001066130 -0.002193785 0.001302550 0.000772029 -0.002309586 0.000282353 0.002568225 0.000227498 -0.000264343 0.002298547 0.001014349 0.000658680 0.001216773 -0.000970616 0.001705286 -0.007295431 -0.010908583 0.004166828 -0.001870494 -0.000522886 -0.001569185 0.001843614 -0.000588451 -0.001414506 0.000957351 0.001127639 0.001945892 -0.001845868 0.001570487 0.000969626 -0.000952141 0.007767240 -0.003237879 -0.006394179 -0.003688405 0.002163800 0.002402495 -0.004121647 -0.003514745 0.002406931 0.000712756 0.006737071 0.003682971 -0.004439750 -0.003786280 -0.006698791 -0.002683361 0.000378018 0.001320846 0.000465364 0.006143539 -0.006144817 -0.004624112 0.000098772 -0.000800629 0.007291329 -0.004109378 0.001049142 -0.003519583 0.003634400 -0.008869928 -0.005115810 0.010436438 0.004071615 0.000404155 -0.007322256 0.042901731 0.009367581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.306999650883 -616.307026479737 -0.000026828853 -616.307023027349 0.000003452388 -616.307026883480 -0.000003856131 -616.307027020112 -0.000000136632 -616.307027023106 -0.000000002994 -616.307027023253 -0.000000000147 -616.307027023250 0.000000000004 -616.307027023260 -0.000000000011 -616.307027023 9 6.130593844316e+02 -3.374028149903e+03 1.174727545621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 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 -18.709663 -14.008268 -14.006984 -10.013324 -9.927876 -9.910862 -9.896515 -9.894278 -9.893043 -9.883295 -9.881235 -9.879973 -9.879051 -9.877865 -0.938738 -0.836084 -0.806536 -0.755538 -0.718020 -0.667053 -0.653961 -0.613333 -0.610926 -0.565257 -0.546193 -0.540808 -0.501345 -0.497256 -0.470233 -0.460336 -0.425690 -0.408632 -0.398510 -0.389585 -0.384582 -0.380199 -0.366351 -0.360937 -0.341627 -0.337481 -0.332503 -0.331284 -0.317922 -0.315437 -0.312451 -0.300006 -0.295698 -0.287072 -0.284656 -0.265638 -0.252135 -0.248813 -0.212192 -0.199722 -0.193535 0.023107 0.037895 0.072598 0.080693 0.087546 0.102955 0.104609 0.111457 0.111842 0.116074 0.122191 0.124885 0.129632 0.137667 0.149105 0.155961 0.158523 0.165684 0.167654 0.171872 0.177873 0.185313 0.187720 0.192468 0.193184 0.205798 0.209642 0.215640 0.222182 0.227849 0.229448 0.239337 0.242607 0.259915 0.267080 0.276016 0.290185 0.295751 0.303368 0.311439 0.319624 0.323652 0.327696 0.343841 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2.827735 2.835710 2.805442 3.178330 2.958728 3.167675 3.160917 2.880829 2.987374 2.899279 2.793487 2.947263 2.915460 2.726391 2.801263 2.653000 2.647321 2.725843 2.693598 2.615171 2.975333 2.704233 2.903253 2.758351 2.676806 2.670644 2.706647 2.885538 2.701901 2.812371 3.203305 3.152804 3.277426 3.001491 3.437510 5.078240 57.396784 57.419733 57.410605 57.412117 57.401913 57.397357 57.401027 57.367735 57.394749 57.383132 57.389850 80.073398 80.075447 105.846251 6.130593844316D+02 PT2195.400S Wed Mar 7 13:05:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.263141 -0.394160 -0.631485 0.039034 0.356306 -0.520158 -0.506680 -0.070755 -0.456973 -0.451143 -0.765060 -0.780034 -0.766750 0.222397 0.191805 0.193126 0.222124 0.217750 0.201126 0.254332 0.201430 0.216138 0.237950 0.201426 0.215393 0.213704 0.220666 0.218452 0.223611 0.216645 0.219338 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13250 0.85924 0.96973 0.85317 1.19150 1.14678 1.04828 0.39529 0.39886 0.31702 1.15912 0.83125 0.81965 0.70109 0.98712 1.05107 1.08425 0.18329 0.27937 0.31931 1.15909 0.83138 0.81895 0.72170 1.02540 1.05898 1.06608 0.29954 0.34339 0.33214 1.17438 0.81406 0.72047 0.59674 0.85919 0.88034 0.85717 -0.01410 0.05665 0.00234 1.17442 0.81400 0.72441 0.50481 0.85102 0.84683 0.84938 0.01986 -0.04748 -0.06789 1.17428 0.81416 0.71925 0.65242 0.87867 0.89383 0.88552 0.13886 0.20093 0.15424 1.17427 0.81417 0.71892 0.65510 0.87198 0.88728 0.90335 0.10374 0.17005 0.20240 1.17437 0.81416 0.73082 0.58924 0.89822 0.82003 0.86537 0.07175 0.04523 0.01668 1.17428 0.81416 0.71959 0.66289 0.87273 0.89056 0.89845 0.08918 0.17169 0.18098 1.17430 0.81415 0.72193 0.64639 0.88440 0.89718 0.87718 0.11656 0.17488 0.13521 1.17427 0.81424 0.72402 0.71336 0.90409 0.91499 0.87974 0.22003 0.24206 0.15910 1.17426 0.81425 0.72302 0.71477 0.91544 0.87868 0.90779 0.23415 0.17014 0.22708 1.17427 0.81424 0.72400 0.71302 0.89377 0.90231 0.90251 0.20290 0.21170 0.20852 1.17452 0.81452 0.79473 0.12282 0.84539 0.81824 0.82178 0.13926 0.10822 0.09569 0.51483 0.30684 0.51649 0.30123 0.51680 0.26155 0.51720 0.26782 0.51431 0.28122 0.51402 0.22643 0.51263 0.28562 0.51344 0.27229 0.51230 0.24761 0.51313 0.29338 0.51106 0.27813 0.51112 0.28129 0.51308 0.26854 0.51307 0.27507 0.51263 0.26599 0.51067 0.27864 0.51351 0.27115 0.51100 0.28014 0.51109 0.27784 0.49940 0.21565 0.49518 0.20841 0.48856 0.17463 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.312374 -0.415515 -0.656646 0.052752 0.330639 -0.512153 -0.501266 -0.025867 -0.474506 -0.442181 -0.745907 -0.759583 -0.747249 0.264837 0.178322 0.182283 0.221647 0.214980 0.204472 0.259551 0.201751 0.214267 0.240088 0.193494 0.210809 0.207597 0.218378 0.211859 0.221385 0.210694 0.215340 0.208856 0.211071 0.284958 0.296406 0.336808 0.00000 -1.03766359e+00 -6.91460301e-01 1.20505693e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6375 -1.7575 3.0629 4.4076 -99.3963 -82.8963 -87.4624 -9.8927 11.4729 -3.6260 -9.4780 7.0220 2.4559 -9.8927 11.4729 -3.6260 -4.1061 7.3719 3.4067 30.8018 -46.0635 42.0430 12.2728 -2.7507 4.1720 -9.2477 -3950.1376 -657.4737 -597.3927 -226.5548 175.7078 -57.8444 -17.3346 19.2505 -8.5600 -665.7799 -781.1503 -199.9129 -40.3943 30.0242 -28.9963 0 -616.307027 3.012E-9 3.481E-5 -7.0466329,5.2207097,1.8259231,-7.3549612,8.529785,-2.6958173 C01 [X(C11H22N2O1)] -1.0376636 -0.6914603 1.2050569 @ 0.000069901 0.000060627 -0.000130626 -0.000017616 0.000122806 -0.000034651 0.000074042 0.000015297 -0.000009699 -0.000043419 -0.000032140 0.000015693 0.000036776 0.000035938 -0.000011266 -0.000038450 -0.000009561 0.000018446 -0.000006500 -0.000003660 -0.000009311 -0.000024363 -0.000063011 -0.000009112 0.000055754 0.000055488 0.000037739 0.000035353 0.000004421 -0.000007912 -0.000009730 0.000012183 -0.000008806 -0.000005275 -0.000018528 0.000008532 -0.000027165 0.000012065 0.000008328 -0.000072043 -0.000136720 0.000152663 0.000010863 0.000010591 0.000008910 -0.000001630 0.000015001 0.000001219 0.000015435 -0.000000102 0.000002628 -0.000001787 -0.000013521 -0.000017611 -0.000009206 0.000017799 -0.000012026 0.000024098 -0.000041296 0.000017676 -0.000009906 -0.000020674 0.000003740 -0.000000521 -0.000009995 -0.000004039 -0.000011035 -0.000013113 -0.000013049 -0.000016694 -0.000015701 0.000003041 0.000000367 0.000000218 0.000015840 0.000011248 0.000016295 0.000008092 0.000002564 0.000010017 0.000005921 -0.000000040 0.000009288 -0.000007276 -0.000022979 0.000009110 0.000005570 0.000008417 0.000012581 0.000005400 0.000004484 -0.000001716 -0.000003266 0.000015508 0.000014123 -0.000002691 0.000006742 -0.000001734 0.000007443 -0.000001208 -0.000029997 -0.000010113 -0.000031154 0.000001926 -0.000026434 -0.000020832 -0.000024309 -0.000008991 176.13049999999993 AuxInfo=1/0/N:11,12,13,6,7,9,10,4,8,14,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.3,14.1/rA:36O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s6s8;s7s8;s5;s5;s5;s1s2s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000262468 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:11,12,13,6,7,9,10,4,8,14,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.3,14.1/rA:36O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s6s8;s7s8;s5;s5;s5;s1s2s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8722.inp" -scrdir="/scratch/" chk=000262468-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 000262468 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000392 0.000098 0.085074 0.028533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.654782e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.9341941979 184 424 184 55 55 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 36 36 36 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 0 176.13049999999993 AuxInfo=1/0/N:11,12,13,6,7,9,10,4,8,14,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.3,14.1/rA:36O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s6s8;s7s8;s5;s5;s5;s1s2s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339551 0.000000 2.333525 2.358404 0.000000 5.612633 3.765461 5.904696 0.000000 6.967050 5.027320 6.941443 1.578901 0.000000 5.264959 3.123838 5.312113 1.554783 2.628374 0.000000 4.576320 3.136164 5.035971 1.554749 2.628755 2.530895 0.000000 2.852964 1.479513 3.741278 3.042680 4.547482 2.582387 2.573937 0.000000 4.283826 2.478764 4.788704 2.573192 3.999419 1.550740 2.965395 1.546069 0.000000 3.419139 2.515223 4.499484 2.572078 3.996743 2.974814 1.546392 1.551539 2.538081 0.000000 7.647321 6.013810 7.851519 2.562044 1.555298 3.973816 3.073094 5.421151 5.129585 4.460381 0.000000 7.057458 5.025288 6.536465 2.599628 1.553618 3.173619 3.170764 5.002648 4.616047 4.615605 2.526657 0.000000 8.075650 6.007902 8.029437 2.564189 1.555190 3.073827 3.975591 5.426814 4.471730 5.130189 2.509832 2.527521 0.000000 1.270806 1.391047 1.400100 5.020812 6.260429 4.509408 4.117547 2.499573 3.751354 3.289665 7.108486 6.160593 7.340799 0.000000 6.018430 4.399499 6.654982 1.115516 2.166393 2.158045 2.160259 3.347166 2.770250 2.765638 2.731839 3.521760 2.734034 5.616116 0.000000 5.182163 2.872610 4.751037 2.189148 2.884035 1.111297 2.818807 2.894234 2.198841 3.408077 4.317906 2.837901 3.462404 4.216001 3.083440 0.000000 6.242356 4.094492 6.238504 2.204096 2.851463 1.105548 3.503828 3.518992 2.171050 3.975097 4.264874 3.497079 2.690277 5.483039 2.509571 1.770248 0.000000 5.231890 4.114084 5.830666 2.199774 2.838028 3.501435 1.105050 3.517561 3.973030 2.171929 2.675743 3.473221 4.256454 4.927349 2.516256 3.829115 4.364814 0.000000 4.408319 2.848801 4.392138 2.193462 2.907032 2.806640 1.109326 2.851522 3.369261 2.176626 3.493827 2.860782 4.335553 3.735685 3.087488 2.639103 3.828662 1.775469 0.000000 2.509754 2.077917 3.948505 4.008772 5.559154 3.529413 3.510261 1.105220 2.186864 2.170918 6.352150 6.097861 6.364743 2.596718 4.106674 3.914254 4.337703 4.323799 3.861074 0.000000 4.860334 3.411448 5.724030 2.831679 4.272145 2.173486 3.368361 2.159269 1.108118 2.806004 5.229359 5.193385 4.561713 4.564820 2.569430 3.099122 2.475565 4.199594 4.045087 2.443696 0.000000 4.460125 2.675620 4.722001 3.534764 4.818610 2.199118 3.973146 2.186011 1.107335 3.501634 6.080443 5.258979 5.111854 3.843344 3.783848 2.528528 2.506131 5.022321 4.198548 2.549708 1.780587 0.000000 2.892500 2.711672 4.185069 3.534302 4.817935 3.976885 2.198221 2.176306 3.490198 1.105158 5.106562 5.257653 6.081688 3.010961 3.782864 4.232748 5.020793 2.515104 2.506404 2.510455 3.808401 4.333104 0.000000 4.089352 3.443173 5.477022 2.841817 4.279187 3.385469 2.182484 2.169940 2.818484 1.109768 4.558677 5.201471 5.239638 4.181411 2.576081 4.085638 4.205350 2.494389 3.092362 2.432171 2.631523 3.826672 1.780916 0.000000 7.817672 6.327477 8.318752 2.759559 2.209467 4.213947 3.324485 5.493804 5.163326 4.456176 1.107178 3.503992 2.809071 7.422485 2.464531 4.800839 4.434033 2.837970 4.027677 6.301309 5.028711 6.167303 5.148724 4.280161 0.000000 8.679261 6.975371 8.733023 3.528427 2.199036 4.804427 4.124751 6.461894 6.080607 5.551508 1.106349 2.802985 2.691056 8.080539 3.709065 5.050929 4.941446 3.718684 4.409596 7.418743 6.192211 6.970561 6.177641 5.662588 1.788421 0.000000 7.247643 5.826188 7.461221 2.891414 2.221176 4.355861 2.808301 5.354422 5.376987 4.214311 1.104597 2.757463 3.495211 6.764288 3.207005 4.574531 4.876968 2.139594 3.085786 6.273421 5.573818 6.367471 4.641903 4.426218 1.789379 1.781975 0.000000 6.898916 4.703616 6.142126 2.878875 2.215916 2.865193 3.568101 4.853696 4.317035 4.817317 3.509003 1.105949 2.795040 5.880688 3.868777 2.248240 3.082569 4.143037 3.144477 5.945568 5.027340 4.749649 5.507386 5.486009 4.383107 3.807411 3.802313 0.000000 6.532922 4.700580 5.967844 2.872167 2.214805 3.562782 2.854790 4.841086 4.803863 4.307638 2.796891 1.105402 3.508841 5.664959 3.863295 3.124959 4.157179 3.051336 2.268376 5.927898 5.465286 5.497304 4.740406 5.026485 3.801918 3.197614 2.571125 1.791018 0.000000 8.130857 6.114274 7.521931 3.557692 2.195619 4.175614 4.170227 6.104791 5.664146 5.660202 2.749498 1.106587 2.754011 7.222382 4.345824 3.850533 4.325784 4.296273 3.874035 7.197030 6.185682 6.278983 6.273764 6.190148 3.789642 2.567872 3.052045 1.783267 1.783871 0.000000 8.013569 5.811899 7.782834 2.890568 2.221592 2.805400 4.355060 5.358864 4.222301 5.377929 3.496096 2.763836 1.104747 7.181067 3.203944 3.048364 2.153006 4.866783 4.584483 6.289289 4.425149 4.643073 6.367121 5.583083 3.850310 3.701846 4.382493 2.574290 3.804995 3.066606 0.000000 9.041045 6.967846 8.882251 3.530718 2.199251 4.123587 4.806236 6.465811 5.561220 6.080474 2.696336 2.798718 1.106456 8.274037 3.714273 4.371723 3.732883 4.931947 5.072324 7.429022 5.666302 6.180747 6.971633 6.202995 3.100907 2.403319 3.702644 3.185653 3.805964 2.566587 1.781322 0.000000 8.267526 6.328863 8.503312 2.766384 2.209345 3.332152 4.220153 5.507179 4.478687 5.167735 2.803717 3.504894 1.107175 7.664929 2.471645 4.008340 2.851466 4.433210 4.819273 6.322496 4.295285 5.164200 6.172872 5.042414 2.649601 3.084966 3.847553 3.804156 4.382408 3.790856 1.789766 1.788509 0.000000 3.246538 1.020248 2.539355 3.611655 4.647931 2.813015 3.218960 2.158386 2.623643 3.073693 5.784911 4.408588 5.570842 2.101673 4.428068 2.227636 3.720605 4.248885 2.710892 2.955363 3.697695 2.708664 3.405350 4.045914 6.242574 6.651298 5.659695 3.934296 4.140825 5.461581 5.269072 6.470302 6.040365 0.000000 3.263908 2.599927 1.017486 5.864527 6.741778 5.159605 5.169985 4.077327 4.863121 4.893025 7.763832 6.159265 7.755955 2.142740 6.720066 4.422751 6.008493 6.021250 4.406169 4.470100 5.893214 4.707819 4.739471 5.921081 8.331470 8.565157 7.433948 5.642711 5.643048 7.088618 7.418601 8.553234 8.330530 2.364557 0.000000 2.527556 3.269974 1.016376 6.833391 7.880579 6.298700 5.860784 4.553291 5.698819 5.228931 8.714372 7.463033 9.011744 2.064930 7.550080 5.763278 7.235549 6.571750 5.225384 4.599458 6.578581 5.619545 4.752653 6.161486 9.167515 9.602599 8.252529 7.105254 6.827672 8.429524 8.790491 9.857526 9.473426 3.549068 1.754396 0.000000 C11H22N2O 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 0 176.13049999999993 AuxInfo=1/0/N:11,12,13,6,7,9,10,4,8,14,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.3,14.1/rA:36O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s6s8;s7s8;s5;s5;s5;s1s2s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3673190 0.3154623 0.3104374 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= 8256 NPrTT= 40830 LenC2= 7697 LenP2D= 25679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.50D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -615.880045110567 -615.843088344046 0.036956766521 -616.156553831407 -0.313465487361 -616.044891935468 0.111661895940 -616.261525452958 -0.216633517491 -616.306269985625 -0.044744532666 -616.306808424559 -0.000538438934 -616.307046086852 -0.000237662293 -616.307065046106 -0.000018959254 -616.306985856427 0.000079189679 -616.306985875089 -0.000000018662 -616.306986412054 -0.000000536965 -616.306986722377 -0.000000310323 -616.306986819363 -0.000000096985 -616.306986821378 -0.000000002015 -616.306986821461 -0.000000000083 -616.306986821474 -0.000000000014 -616.306986821 17 6.130595626001e+02 -3.374028305872e+03 1.174727562253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024835. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.33D+02 4.31D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 2.12D+01 1.20D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 6.38D-02 3.48D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 3.33D-05 5.68D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.72D-09 3.57D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 6.27D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.364 3.652 122.578 4.034 -5.243 118.239 221.298 3.936 210.618 15.958 -20.956 201.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2133.900S Wed Mar 7 13:15:10 2018 -18.70966 -14.00826 -14.00698 -10.01332 -9.92785 -9.91088 -9.89652 -9.89427 -9.89304 -9.88328 -9.88122 -9.87999 -9.87905 -9.87787 -0.93874 -0.83608 -0.80653 -0.75554 -0.71801 -0.66706 -0.65396 -0.61334 -0.61093 -0.56526 -0.54619 -0.54080 -0.50134 -0.49726 -0.47023 -0.46034 -0.42567 -0.40865 -0.39851 -0.38958 -0.38459 -0.38020 -0.36635 -0.36094 -0.34163 -0.33749 -0.33250 -0.33129 -0.31792 -0.31544 -0.31246 -0.30000 -0.29569 -0.28707 -0.28466 -0.26564 -0.25213 -0.24881 -0.21219 -0.19972 -0.19353 0.02311 0.03790 0.07260 0.08069 0.08759 0.10296 0.10462 0.11145 0.11184 0.11608 0.12219 0.12488 0.12964 0.13767 0.14912 0.15595 0.15852 0.16568 0.16764 0.17188 0.17788 0.18531 0.18774 0.19247 0.19319 0.20581 0.20965 0.21564 0.22218 0.22785 0.22945 0.23934 0.24261 0.25993 0.26710 0.27602 0.29018 0.29574 0.30337 0.31145 0.31965 0.32366 0.32770 0.34384 0.34722 0.35095 0.36386 0.37860 0.38991 0.39467 0.39785 0.40545 0.40598 0.42138 0.42948 0.44051 0.45262 0.46250 0.47616 0.49527 0.50603 0.51233 0.52155 0.53199 0.53853 0.56791 0.57760 0.58306 0.59815 0.63469 0.65637 0.71427 0.73102 0.74415 0.76643 0.79752 0.80117 0.81573 0.83328 0.87756 0.88045 0.89576 0.93481 0.94410 0.95888 0.96261 0.98215 0.99902 1.03898 1.04314 1.05503 1.05892 1.07657 1.08296 1.09457 1.10641 1.11865 1.13760 1.14733 1.16142 1.17309 1.18900 1.21657 1.23633 1.26078 1.28312 1.31379 1.32982 1.33631 1.35719 1.38089 1.43835 1.49611 1.55175 1.70779 22.37862 22.46246 22.55595 22.62346 22.63334 22.65152 22.65503 22.67802 22.69439 22.70960 22.71891 31.45584 31.50197 41.57285 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.312412 -0.415944 -0.656583 0.052443 0.330489 -0.511867 -0.500843 -0.024370 -0.475267 -0.442709 -0.745840 -0.759598 -0.747110 0.264867 0.178279 0.182311 0.221644 0.214913 0.204378 0.259326 0.201813 0.214294 0.240132 0.193527 0.210808 0.207582 0.218351 0.211950 0.221354 0.210676 0.215354 0.208841 0.211074 0.284939 0.296394 0.336804 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 O N N C C C C C C C C C C C -0.312412 -0.131006 -0.023385 0.230722 0.330489 -0.107912 -0.081551 0.234956 -0.059160 -0.009050 -0.109098 -0.115618 -0.111841 0.264867 0.00000 -1.04251075e+00 8.22279345e-01 -1.11540863e+00 1.57364136e+02 3.65217157e+00 1.22578495e+02 4.03437495e+00 -5.24346157e+00 1.18239211e+02 -20.6233 -0.0009 -0.0003 0.0002 0.8708 5.9960 17.3210 26.8236 48.6079 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 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 16.7300 22.9756 48.4367 86.5193 144.5052 173.2446 190.4454 198.4109 223.0975 238.6417 243.3254 250.8727 276.8942 324.2866 337.6958 353.1095 379.1837 387.1757 435.2686 438.7583 459.6690 462.9173 472.8931 507.6194 516.3279 609.9463 641.9942 718.0617 750.2882 775.8337 810.8135 848.4893 901.0910 912.3317 919.5486 926.4011 927.5596 935.4465 938.6320 993.4192 1012.7609 1018.0772 1035.0554 1049.6622 1061.6689 1079.5805 1091.4722 1130.4038 1154.2917 1173.2601 1193.9668 1228.6183 1238.4939 1247.0485 1267.6356 1274.7998 1296.3628 1306.1842 1318.5561 1326.2299 1340.1109 1343.0723 1359.7962 1373.9336 1375.3036 1376.3419 1402.0982 1454.3766 1458.8956 1464.4729 1465.9776 1467.0120 1471.5128 1471.6696 1485.9508 1487.1280 1491.6830 1499.3871 1597.4021 1644.7303 2916.0019 2954.7210 2966.6817 2968.3721 2971.7713 2974.3875 2976.6373 2980.1878 3033.4008 3035.8135 3040.9094 3045.6394 3054.1182 3056.6296 3058.6382 3064.6064 3067.7559 3072.6134 3076.6890 3540.5302 3554.2754 3701.1616 4.1327 3.0395 3.9269 3.2872 3.0262 1.6278 3.2887 2.0722 1.1623 1.2706 1.2323 1.4038 2.4518 2.3258 1.9573 2.4908 2.0784 2.4743 2.4716 1.4238 2.3273 2.0834 2.3489 1.2537 2.3183 4.7371 2.9272 8.7453 2.7011 1.5118 2.5655 2.9914 2.3819 2.0487 1.7665 1.7441 1.7576 1.7239 1.2713 1.6762 1.4503 1.8730 2.1239 1.7151 2.1894 1.7980 1.2872 2.0437 1.8342 1.4332 2.1351 2.5500 2.1031 1.6275 1.6145 1.3985 1.3411 1.3852 1.6284 1.4518 1.5709 1.4857 1.4469 1.3868 1.2064 1.2314 1.2073 1.0909 1.0592 1.0744 1.0522 1.0832 1.2624 1.1110 1.3713 1.0534 1.2326 1.0719 1.3610 3.4711 1.0814 1.0666 1.0358 1.0368 1.0554 1.0476 1.0593 1.0617 1.0862 1.0943 1.0999 1.0958 1.0988 1.0994 1.0991 1.0982 1.0991 1.0978 1.0974 1.0489 1.0735 1.1038 0.0007 0.0009 0.0054 0.0145 0.0372 0.0288 0.0703 0.0481 0.0341 0.0426 0.0430 0.0521 0.1108 0.1441 0.1315 0.1830 0.1761 0.2185 0.2759 0.1615 0.2897 0.2630 0.3095 0.1903 0.3641 1.0384 0.7108 2.6567 0.8959 0.5361 0.9937 1.2689 1.1395 1.0047 0.8801 0.8819 0.8909 0.8888 0.6599 0.9746 0.8764 1.1438 1.3406 1.1134 1.4539 1.2347 0.9035 1.5386 1.4399 1.1624 1.7933 2.2679 1.9006 1.4912 1.5286 1.3390 1.3279 1.3924 1.6681 1.5045 1.6622 1.5790 1.5763 1.5423 1.3444 1.3743 1.3983 1.3596 1.3282 1.3576 1.3323 1.3735 1.6106 1.4177 1.7840 1.3726 1.6159 1.4199 2.0461 5.5323 5.4176 5.4863 5.3710 5.3824 5.4915 5.4608 5.5299 5.5557 5.8885 5.9421 5.9924 5.9890 6.0385 6.0521 6.0581 6.0770 6.0946 6.1065 6.1206 7.7465 7.9902 8.9088 3.5376 6.4180 6.0310 7.3552 5.3595 0.5997 3.8426 4.2886 7.3962 0.2986 0.2642 0.1587 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