Gaussian 09 GINC-KIMIK2033 CBGUSER 000133565 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.11459999999994 0 1 AuxInfo=1/0/N:7,8,12,13,9,10,11,14,15,6,4,5,1,2,3/E:(14,15)/CRV:8.3,13.1/rA:36O1OONNNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s4;s5s8;s10;s6s12;s1s5;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s5;s6;s6;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19781.inp" -scrdir="/scratch/" chk=000133565.chk nprocshared=4 mem=7GB #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 000133565 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 14 15 35 15 36 9 10 26 11 14 31 13 32 33 8 9 16 17 11 18 19 20 21 12 22 23 24 25 13 27 28 29 30 15 34 1.2286 1.4153 0.9722 1.4125 0.9721 1.4582 1.456 1.0196 1.4366 1.3907 1.016 1.4588 1.0192 1.0192 1.5322 1.5282 1.0973 1.0969 1.5253 1.0967 1.0972 1.097 1.0967 1.5301 1.0971 1.097 1.0954 1.0952 1.5298 1.0982 1.0983 1.0954 1.0951 1.5205 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 10 11 11 14 13 13 32 8 8 8 9 9 16 7 7 7 11 11 18 4 4 4 7 7 20 4 4 4 12 12 22 5 5 5 8 8 24 10 10 10 13 13 27 6 6 6 12 12 29 1 1 5 2 2 2 3 3 14 2 3 4 4 4 5 5 5 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 15 15 15 15 15 15 35 36 10 26 26 14 31 31 32 33 33 9 16 17 16 17 17 11 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 13 27 28 27 28 28 12 29 30 29 30 30 5 15 15 3 14 34 14 34 34 107.7085 107.813 110.8937 109.8575 109.8061 123.524 117.7364 118.7388 109.3362 109.6818 106.269 111.1131 109.3998 109.9241 109.8034 109.3513 107.165 112.6284 109.4692 109.2847 108.704 109.5475 107.05 110.3126 110.2328 109.9553 109.3395 109.0744 107.879 111.9791 109.9815 109.8217 108.8392 108.572 107.5307 112.4174 109.0218 107.391 109.5603 110.4474 107.8751 112.967 109.1284 109.173 109.3958 109.2607 106.7232 110.1894 109.4828 109.0982 110.18 110.0377 107.8085 125.1982 122.2715 112.5144 111.3188 109.1474 108.6097 112.0523 108.2205 107.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 36 36 36 10 10 10 26 26 26 9 9 9 26 26 26 14 14 14 31 31 31 11 11 31 31 32 32 32 33 33 33 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 4 4 4 22 22 22 23 23 23 10 10 10 27 27 27 28 28 28 1 1 1 5 5 5 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 3 14 34 2 14 34 7 20 21 7 20 21 12 22 23 12 22 23 8 24 25 8 24 25 1 15 1 15 12 29 30 12 29 30 11 18 19 11 18 19 11 18 19 4 20 21 4 20 21 4 20 21 5 24 25 5 24 25 5 24 25 13 27 28 13 27 28 13 27 28 6 29 30 6 29 30 6 29 30 2 3 34 2 3 34 -116.3407 119.4556 2.7092 115.7798 -121.6743 -3.5023 179.5692 -59.5815 59.2296 -58.8646 61.9846 -179.2043 -179.6581 59.1919 -58.9565 58.7456 -62.4043 179.4473 90.0145 -31.6743 -148.3028 -89.6561 148.6551 32.0266 -0.0173 -178.5894 179.6502 1.0781 -176.9464 -55.6162 62.146 -60.7894 60.5408 178.303 178.6863 57.6318 -59.3154 57.2862 -63.7683 179.2845 -60.1302 178.8153 61.8681 -179.6422 58.9761 -58.7747 -58.4787 -179.8604 62.3887 58.8388 -62.5428 179.7063 60.9292 -177.6892 -58.9962 -177.5803 -56.1987 62.4943 -60.9204 60.4612 179.1542 -179.226 58.8529 -57.4457 -57.4187 -179.3398 64.3616 59.3499 -62.5711 -178.8697 -179.3069 59.7793 -58.9635 -57.5363 -178.4501 62.8071 58.9621 -61.9516 179.3056 121.7518 -2.0192 -120.7057 -59.6281 176.6009 57.9143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 216 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= 8778 NPrTT= 43743 LenC2= 7164 LenP2D= 22776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.86D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00205 0.00330 0.00357 0.00370 0.00374 0.00394 0.00432 0.00779 0.00920 0.00940 0.00973 0.01355 0.02193 0.02463 0.02754 0.03449 0.03538 0.03547 0.03763 0.04297 0.04309 0.04333 0.04567 0.04820 0.04835 0.04845 0.05396 0.05556 0.05586 0.05625 0.07184 0.08237 0.08341 0.08462 0.08741 0.09135 0.09201 0.09213 0.09698 0.10811 0.11759 0.12140 0.12205 0.12372 0.12685 0.12738 0.12871 0.12923 0.15033 0.15155 0.15913 0.16013 0.16839 0.20603 0.21622 0.21825 0.21889 0.21915 0.21943 0.22020 0.22530 0.22943 0.23376 0.24255 0.26432 0.29127 0.29428 0.29439 0.29590 0.30057 0.32967 0.33782 0.33886 0.33932 0.33962 0.33997 0.34018 0.34023 0.34030 0.34045 0.34121 0.34144 0.34185 0.34221 0.34366 0.34782 0.35623 0.37090 0.37259 0.38047 0.39813 0.40368 0.44306 0.44461 0.44620 0.45496 0.46863 0.49114 0.52528 0.56243 0.87911 RFO step: Lambda=-5.79534309D-08. 1 2 3 0.00159238 0.00000183 0.00000000 0.00000117 0.00000006 0.00000006 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 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 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 2.40654 2.77689 1.87209 2.70098 1.89357 2.79306 2.79670 1.94836 2.78829 2.57975 1.93431 2.79085 1.93566 1.93743 2.91870 2.91261 2.09366 2.09947 2.92134 2.09593 2.09298 2.11965 2.09547 2.91114 2.11965 2.09553 2.08581 2.09259 2.91475 2.08693 2.10265 2.11530 2.09275 2.92951 2.09619 1.89238 1.87144 2.00344 1.93991 1.93631 2.14640 2.09115 2.03203 2.00019 1.98611 1.95305 1.96559 1.92663 1.91021 1.89327 1.90005 1.86517 1.98703 1.90898 1.92158 1.87868 1.89992 1.86319 1.93889 1.97074 1.88276 1.90548 1.90690 1.85636 1.93800 1.96380 1.88303 1.90904 1.90950 1.85805 1.97477 1.86206 1.89448 1.92284 1.91915 1.88780 1.96768 1.91628 1.90523 1.90527 1.90138 1.86513 1.93007 1.98802 1.88324 1.89738 1.90090 1.86143 2.19427 2.08120 2.00760 1.97628 1.83985 1.90649 1.91567 1.87629 1.95064 -0.87702 -2.97142 1.21326 -1.94998 0.10060 2.22574 3.11164 -1.02406 1.02210 -0.95625 1.19123 -3.04580 3.11938 0.97299 -1.07143 0.90226 -1.24414 2.99463 1.90595 -0.21129 -2.24195 -1.41856 2.74739 0.71672 0.00562 3.13106 -2.95881 0.16663 2.95482 -1.18556 0.87744 -1.04962 1.09319 -3.12699 3.08644 0.98430 -1.05781 0.96747 -1.13467 3.10641 -1.08074 3.10030 1.05820 3.11634 0.93177 -1.09175 -1.02901 3.06961 1.04609 0.99455 -1.19002 3.06965 1.09119 -3.10940 -1.03028 -3.07292 -0.99033 1.08880 -1.05959 1.02300 3.10213 -3.12556 1.02924 -1.00997 -0.94793 -3.07632 1.16766 1.08109 -1.04730 -3.08651 3.13128 0.93655 -1.08526 -1.01731 3.07114 1.04933 1.01350 -1.18123 3.08015 2.34807 0.21413 -1.86592 -0.77851 -2.91244 1.29069 0.00008 0.00010 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00000 -0.00001 0.00014 0.00044 0.00002 -0.00013 0.00008 0.00002 0.00003 0.00002 0.00009 -0.00018 -0.00005 0.00000 0.00002 0.00002 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0.00171 0.00005 -0.00008 -0.00007 -0.00020 0.00346 0.00340 0.00355 0.00267 0.00261 0.00277 -0.00071 -0.00062 -0.00063 -0.00068 -0.00059 -0.00060 -0.00067 -0.00058 -0.00060 -0.00008 -0.00010 -0.00015 -0.00011 -0.00014 -0.00018 -0.00018 -0.00020 -0.00025 0.00009 0.00015 0.00015 0.00002 0.00007 0.00007 0.00002 0.00007 0.00007 0.00000 -0.00001 0.00004 0.00003 0.00003 0.00007 0.00007 0.00006 0.00011 0.00024 0.00029 0.00019 0.00016 0.00021 0.00011 0.00021 0.00027 0.00017 -0.00124 -0.00102 -0.00162 -0.00112 -0.00090 -0.00150 2.40671 2.77739 1.87211 2.70082 1.89369 2.79311 2.79674 1.94837 2.78835 2.57961 1.93430 2.79094 1.93572 1.93750 2.91871 2.91263 2.09365 2.09948 2.92128 2.09593 2.09296 2.11962 2.09545 2.91114 2.11963 2.09550 2.08580 2.09260 2.91470 2.08694 2.10266 2.11529 2.09274 2.92932 2.09615 1.89194 1.87140 2.00343 1.93986 1.93627 2.14640 2.09100 2.03221 2.00003 1.98582 1.95281 1.96564 1.92660 1.91029 1.89324 1.90001 1.86515 1.98698 1.90896 1.92163 1.87864 1.89998 1.86318 1.93883 1.97078 1.88274 1.90550 1.90689 1.85639 1.93797 1.96384 1.88301 1.90904 1.90947 1.85809 1.97471 1.86206 1.89452 1.92297 1.91908 1.88778 1.96769 1.91618 1.90523 1.90533 1.90141 1.86514 1.92990 1.98806 1.88330 1.89742 1.90088 1.86150 2.19422 2.08092 2.00794 1.97606 1.83983 1.90612 1.91577 1.87666 1.95076 -0.87385 -2.96824 1.21650 -1.95019 0.10029 2.22587 3.11105 -1.02464 1.02157 -0.95695 1.19054 -3.04643 3.12007 0.97367 -1.07081 0.90306 -1.24335 2.99536 1.90762 -0.20974 -2.24039 -1.41673 2.74909 0.71844 0.00567 3.13099 -2.95888 0.16644 2.95828 -1.18216 0.88099 -1.04694 1.09580 -3.12422 3.08573 0.98368 -1.05844 0.96679 -1.13526 3.10581 -1.08141 3.09972 1.05760 3.11626 0.93167 -1.09190 -1.02912 3.06947 1.04591 0.99437 -1.19023 3.06940 1.09129 -3.10926 -1.03013 -3.07290 -0.99026 1.08887 -1.05957 1.02307 3.10220 -3.12556 1.02923 -1.00993 -0.94790 -3.07629 1.16773 1.08115 -1.04724 -3.08640 3.13152 0.93684 -1.08507 -1.01716 3.07134 1.04944 1.01372 -1.18096 3.08032 2.34683 0.21312 -1.86754 -0.77962 -2.91334 1.28919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000013 0.006748 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256907e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 14 15 35 15 36 9 10 26 11 14 31 13 32 33 8 9 16 17 11 18 19 20 21 12 22 23 24 25 13 27 28 29 30 15 34 1.2735 1.4695 0.9907 1.4293 1.002 1.478 1.48 1.031 1.4755 1.3651 1.0236 1.4769 1.0243 1.0252 1.5445 1.5413 1.1079 1.111 1.5459 1.1091 1.1076 1.1217 1.1089 1.5405 1.1217 1.1089 1.1038 1.1074 1.5424 1.1044 1.1127 1.1194 1.1074 1.5502 1.1093 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 10 11 11 14 13 13 32 8 8 8 9 9 16 7 7 7 11 11 18 4 4 4 7 7 20 4 4 4 12 12 22 5 5 5 8 8 24 10 10 10 13 13 27 6 6 6 12 12 29 1 1 5 2 2 2 3 3 14 2 3 4 4 4 5 5 5 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 15 15 15 15 15 15 35 36 10 26 26 14 31 31 32 33 33 9 16 17 16 17 17 11 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 13 27 28 27 28 28 12 29 30 29 30 30 5 15 15 3 14 34 14 34 34 108.4253 107.2254 114.7887 111.1485 110.9426 122.9798 119.814 116.4266 114.6022 113.7956 111.9016 112.6202 110.3878 109.4472 108.4762 108.8651 106.8665 113.8482 109.3764 110.0986 107.6405 108.8575 106.7528 111.0901 112.9149 107.8741 109.176 109.2573 106.3613 111.0394 112.5173 107.8897 109.3798 109.4065 106.4586 113.1461 106.688 108.5459 110.1709 109.9592 108.1631 112.7399 109.7947 109.1617 109.164 108.9413 106.8639 110.585 113.9054 107.9018 108.7121 108.9137 106.6518 125.7226 119.244 115.0271 113.2325 105.4156 109.2337 109.7601 107.5037 111.7632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 36 36 36 10 10 10 26 26 26 9 9 9 26 26 26 14 14 14 31 31 31 11 11 31 31 32 32 32 33 33 33 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 4 4 4 22 22 22 23 23 23 10 10 10 27 27 27 28 28 28 1 1 1 5 5 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 3 14 34 2 14 34 7 20 21 7 20 21 12 22 23 12 22 23 8 24 25 8 24 25 1 15 1 15 12 29 30 12 29 30 11 18 19 11 18 19 11 18 19 4 20 21 4 20 21 4 20 21 5 24 25 5 24 25 5 24 25 13 27 28 13 27 28 13 27 28 6 29 30 6 29 30 6 29 30 2 3 34 2 3 -50.2493 -170.2501 69.5148 -111.7256 5.7637 127.5256 178.2839 -58.6745 58.5619 -54.7894 68.2522 -174.5113 178.7274 55.7481 -61.3882 51.6954 -71.2839 171.5799 109.2028 -12.106 -128.4545 -81.2775 157.4137 41.0652 0.3217 179.3968 -169.5275 9.5475 169.2987 -67.9276 50.2738 -60.1385 62.6352 -179.1634 176.8399 56.396 -60.6082 55.4322 -65.0117 177.9841 -61.9217 177.6344 60.6302 178.5531 53.3865 -62.5525 -58.9577 175.8756 59.9367 56.9835 -68.1832 175.8779 62.5207 -178.1557 -59.0304 -176.0654 -56.7418 62.3835 -60.7099 58.6137 177.7389 -179.0812 58.9711 -57.8668 -54.3123 -176.2601 66.9021 61.9416 -60.0061 -176.844 179.4092 53.6602 -62.1807 -58.2878 175.9632 60.1223 58.0695 -67.6795 176.4796 134.5342 12.2689 -106.9094 -44.6051 -166.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:7,8,12,13,9,10,11,14,15,6,4,5,1,2,3/E:(14,15)/CRV:8.3,13.1/rA:36O1OONNNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s4;s5s8;s10;s6s12;s1s5;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s5;s6;s6;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361780 0.000000 2.720580 2.334867 0.000000 6.771377 7.477139 7.848997 0.000000 2.326599 2.835010 3.659988 5.307765 0.000000 11.495640 11.940526 12.163126 4.926935 10.140896 0.000000 4.601652 5.531219 6.061517 2.451364 3.004731 7.377593 0.000000 3.574357 5.267073 5.600780 3.809459 2.462034 8.691529 1.532223 0.000000 5.654569 6.886012 7.115701 1.458227 4.417191 6.188080 1.528244 2.523922 0.000000 7.882224 8.823369 8.990583 1.456008 6.638218 3.825645 3.754129 4.923965 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13248 0.85921 0.97569 0.83761 1.10940 1.22568 1.06157 0.36886 0.37040 0.26133 1.13233 0.85945 0.94854 0.89667 1.19661 1.25604 1.00613 0.42958 0.45035 0.21654 1.13233 0.85944 0.95039 0.89174 1.17783 1.11056 1.16992 0.41901 0.29785 0.36565 1.15936 0.83092 0.83844 0.76261 0.91754 0.96937 1.16887 0.07212 0.11004 0.40955 1.15913 0.83120 0.82509 0.68086 1.09494 0.99767 1.03493 0.34867 0.15808 0.20621 1.15942 0.83098 0.84753 0.78800 0.93665 0.96437 1.15766 0.15808 0.19199 0.48208 1.17426 0.81418 0.72565 0.59987 0.87312 0.90257 0.90147 0.07447 0.16571 0.17086 1.17426 0.81422 0.72651 0.59696 0.86556 0.91010 0.90422 0.04038 0.16590 0.15855 1.17429 0.81420 0.73285 0.61114 0.85298 0.90456 0.89554 0.05267 0.19711 0.15422 1.17428 0.81423 0.73184 0.60576 0.82949 0.93615 0.89011 0.03850 0.21203 0.14514 1.17424 0.81425 0.73283 0.61994 0.91276 0.80520 0.94948 0.11057 0.09229 0.21287 1.17426 0.81418 0.72698 0.59792 0.86614 0.90045 0.91061 0.07260 0.14767 0.17420 1.17429 0.81429 0.73286 0.60420 0.85060 0.90511 0.89157 0.09842 0.19680 0.14961 1.17448 0.81419 0.79554 0.17997 0.79326 0.88936 0.83123 0.12947 0.07965 0.06481 1.17439 0.81411 0.75420 0.55056 0.84652 0.94944 0.74655 0.15833 0.18233 0.07621 0.51661 0.26596 0.52020 0.29825 0.51742 0.27675 0.51617 0.25604 0.52249 0.29198 0.52034 0.26605 0.52315 0.30093 0.52052 0.26747 0.51368 0.22397 0.51974 0.26565 0.51448 0.25975 0.51254 0.24364 0.51914 0.31243 0.52423 0.29423 0.52097 0.26396 0.50160 0.20981 0.51227 0.22724 0.51137 0.24116 0.52710 0.29025 0.50029 0.14498 0.49858 0.14742 5.0817 -3.8086 -0.7215 6.3914 -136.2398 -74.8215 -95.8291 1.8106 26.2761 -2.1296 -33.9430 27.4753 6.4677 1.8106 26.2761 -2.1296 223.3848 -33.6465 -12.1741 -27.0310 -45.9907 65.9312 -28.5893 -12.1765 0.9980 -4.0107 -10543.2197 -791.8873 -364.4290 -358.6914 837.7364 78.4174 -19.3823 21.5527 0.7719 -1410.2558 -1760.5569 -190.7182 -116.0341 -9.5983 69.6051 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 0 198.11459999999994 AuxInfo=1/0/N:7,8,12,13,9,10,11,14,15,6,4,5,1,2,3/E:(14,15)/CRV:8.3,13.1/rA:36O1OONNNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s4;s5s8;s10;s6s12;s1s5;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s5;s6;s6;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466738 0.000000 2.678648 2.420583 0.000000 7.339299 7.288386 8.562941 0.000000 2.348502 2.717327 3.660251 5.439918 0.000000 12.174697 11.643704 13.026692 4.972246 10.267824 0.000000 5.011086 5.363004 6.526875 2.489896 3.103550 7.454630 0.000000 3.903899 5.182030 5.904828 3.870277 2.521929 8.824349 1.544507 0.000000 6.216236 6.761678 7.772726 1.478025 4.539952 6.297452 1.541288 2.567543 0.000000 8.591877 8.704124 9.862406 1.479951 6.830032 3.862494 3.843813 5.058063 2.491796 0.000000 2.918994 4.121674 4.923122 5.079243 1.475499 10.041621 2.589608 1.545906 3.958662 6.400148 0.000000 9.747865 9.400137 10.750608 2.490063 7.838699 2.482331 4.974587 6.347388 3.842177 1.540507 7.562977 0.000000 11.070008 10.879767 12.125785 3.870311 9.264406 1.476853 6.347518 7.620478 5.057019 2.566938 8.929111 1.542417 0.000000 1.273487 2.402838 2.438096 6.564986 1.365144 11.328835 4.297995 3.520026 5.614614 7.896139 2.496722 8.927354 10.313926 0.000000 2.440060 1.469469 1.429298 7.210275 2.461181 11.681928 5.215528 4.777021 6.495316 8.544710 3.867551 9.394479 10.800329 1.550230 0.000000 5.531082 5.526628 6.993693 2.718154 3.426697 7.491403 1.107915 2.192085 2.164571 4.101734 2.818163 5.058556 6.482548 4.754181 5.649876 0.000000 4.809677 4.651550 5.900850 2.709877 2.798032 7.473404 1.110994 2.182295 2.171918 4.115912 2.854996 5.049499 6.481538 3.905212 4.534650 1.782147 0.000000 4.571339 6.147320 6.808889 4.162656 3.446827 8.993929 2.179985 1.109120 2.783462 5.178333 2.158510 6.552558 7.723368 4.394560 5.759022 2.556970 3.097067 0.000000 3.634539 5.323370 5.640464 4.181090 2.778036 9.005805 2.188116 1.107555 2.827256 5.225116 2.173317 6.571612 7.755961 3.417455 4.627285 3.108114 2.525375 1.779042 0.000000 6.056241 6.925686 7.614689 2.175711 4.710200 6.568296 2.183906 2.760835 1.121671 2.803003 4.234146 4.219505 5.262198 5.574621 6.431980 3.091719 2.558895 3.042929 2.559413 0.000000 6.691299 7.523292 8.503586 2.102437 5.121043 6.502985 2.175439 2.829822 1.108877 2.718078 4.247123 4.141932 5.192086 6.222939 7.264540 2.489383 3.087451 2.591131 3.213513 1.785635 0.000000 8.586567 8.936637 9.850014 2.172523 7.046553 4.141739 4.216884 5.244724 2.775960 1.121672 6.669790 2.185880 2.771596 7.975890 8.604675 4.721580 4.412435 5.397181 5.174529 2.618251 3.080733 0.000000 8.950866 9.303886 10.453441 2.104327 7.230420 4.182327 4.140859 5.204714 2.740981 1.108907 6.584630 2.176706 2.827323 8.344727 9.146181 4.272658 4.665044 5.087457 5.460630 3.155971 2.496942 1.786795 0.000000 2.455330 4.530647 4.861898 5.996223 2.081042 10.967757 3.535834 2.187435 4.750441 7.236766 1.103765 8.485659 9.794609 2.547676 4.077377 3.822844 3.859120 2.471626 2.501949 4.880274 4.912475 7.421095 7.349906 0.000000 3.744180 4.381921 5.556100 5.219070 2.107769 10.096240 2.838991 2.187406 4.252375 6.576260 1.107352 7.644625 9.047191 3.243149 4.474313 2.616610 3.217264 2.507637 3.093377 4.775246 4.413376 7.015592 6.676683 1.790681 0.000000 7.191822 6.783391 8.107708 1.031025 5.250740 5.027850 2.679588 4.123773 2.084985 2.084240 5.177043 2.654340 4.107485 6.306816 6.743635 2.986978 2.457070 4.651959 4.345720 2.546574 2.975965 2.559289 2.973797 6.150671 5.377484 0.000000 9.981025 9.436400 10.983799 2.736786 7.928617 2.712968 5.077124 6.513974 4.135730 2.178311 7.611469 1.104357 2.171867 9.108400 9.587704 4.917283 5.207211 6.676456 6.910923 4.755678 4.333912 3.102041 2.509766 8.577493 7.533009 2.960578 0.000000 9.580609 8.968891 10.321686 2.721658 7.672477 2.711114 5.063828 6.483072 4.109155 2.176336 7.608361 1.112672 2.175143 8.686604 8.979034 5.228111 4.891976 6.865242 6.633643 4.384269 4.663114 2.557469 3.092842 8.569184 7.752550 2.443990 1.780614 0.000000 10.995443 11.005668 12.051151 4.130639 9.358024 2.184920 6.515474 7.676343 5.139447 2.755439 9.054796 2.177113 1.119367 10.307243 10.784252 6.829943 6.611991 7.802147 7.652233 5.101461 5.327818 2.486053 3.111912 9.859978 9.303552 4.318537 3.089429 2.550274 0.000000 11.401980 11.407648 12.657459 4.182961 9.610749 2.100708 6.576374 7.768147 5.227709 2.821556 9.112036 2.170902 1.107434 10.709637 11.327052 6.634516 6.884949 7.713542 7.966410 5.502184 5.124926 3.126011 2.629383 9.930529 9.168843 4.651783 2.494441 3.086304 1.786011 0.000000 3.216871 2.310334 3.890004 5.215346 1.023595 9.870341 3.103702 3.024119 4.573964 6.660174 2.174088 7.500086 8.980462 2.038420 2.531204 3.252275 2.565648 3.992854 3.409973 4.879023 5.258093 6.971418 7.143388 2.989455 2.438191 4.896896 7.515335 7.252262 9.150101 9.388431 0.000000 13.098573 12.652816 13.999141 5.877059 11.228136 1.024305 8.366220 9.694891 7.142910 4.664429 10.954641 3.402353 2.118929 12.284733 12.663777 8.409569 8.432211 9.804599 9.854023 7.369240 7.264597 4.850117 4.844525 11.854982 11.012443 5.995567 3.621081 3.703243 2.598696 2.399490 10.858375 0.000000 12.106264 11.375581 12.755399 5.132677 10.204191 1.025246 7.561551 8.967686 6.502292 4.181768 10.125754 2.744945 2.110464 11.208583 11.428945 7.646769 7.428424 9.257918 9.101730 6.719657 6.869044 4.381158 4.725427 11.080702 10.222329 4.979467 3.059489 2.538682 2.557261 2.990737 9.749289 1.698171 0.000000 3.104377 2.112750 2.055979 6.824503 2.886777 11.071418 5.106617 4.868165 6.220568 8.081303 4.283164 8.866814 10.225421 2.215586 1.109256 5.670132 4.279237 5.924151 4.575702 6.049682 7.098713 8.054422 8.780516 4.626074 4.984135 6.255114 9.148669 8.362914 10.143725 10.828869 2.831247 12.044214 10.755640 0.000000 4.242155 0.990670 2.556410 7.994607 3.690305 12.140155 6.219474 6.125884 7.571945 9.387872 5.108930 9.984761 11.457103 3.271392 2.015193 6.379037 5.425499 7.113393 6.221827 7.712573 8.385645 9.605304 10.050614 5.506008 5.352954 7.403449 10.023489 9.468434 11.577640 12.046487 3.227643 13.154662 11.801003 2.430064 0.000000 2.075932 3.002052 1.002035 8.765249 3.641071 13.394553 6.582431 5.742527 7.833452 10.055848 4.689922 11.053056 12.413413 2.308483 1.973628 7.055676 6.106949 6.536803 5.461335 7.657569 8.461875 10.032911 10.559733 4.411659 5.351575 8.417418 11.287665 10.712039 12.327364 12.873825 4.100669 14.352685 13.190274 2.740588 3.330268 0.000000 1.2423583 0.1245167 0.1174453 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. 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 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 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= 8778 NPrTT= 43743 LenC2= 7029 LenP2D= 22306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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 -744.047245820503 -744.185139254063 -0.137893433560 -744.306163851890 -0.121024597827 -743.329111177479 0.977052674411 -744.379048192200 -1.049937014721 -744.473443088373 -0.094394896173 -744.478638745671 -0.005195657297 -744.479518322303 -0.000879576633 -744.479572109225 -0.000053786922 -744.479573915909 -0.000001806684 -744.479406418846 0.000167497063 -744.479406159027 0.000000259819 -744.479406554346 -0.000000395319 -744.479406573931 -0.000000019584 -744.479406584574 -0.000000010644 -744.479406584901 -0.000000000327 -744.479406584929 -0.000000000028 -744.479406584921 0.000000000008 -744.479406585 18 7.419984468374e+02 -3.721495544048e+03 1.244437201535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99928822e+00 -1.49843554e+00 -2.83844536e-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 8 8 7 7 7 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 -0.009002327 0.028078137 0.035193665 -0.013998725 0.008225578 -0.021358341 -0.014222647 0.006993921 0.007924093 0.005095052 0.008377704 -0.009801038 -0.011732158 -0.018323442 0.002871418 0.011534776 -0.004643103 -0.006467959 -0.000839643 0.007764107 0.004819870 0.003596714 -0.002149733 -0.000152547 -0.009975430 -0.002308507 -0.011406148 0.012854116 -0.006707592 -0.003748686 0.001262236 0.012832278 0.002497803 0.000273377 0.005721343 0.000066560 -0.008076356 0.001352004 -0.001468986 0.009346634 -0.006543680 -0.025871579 0.017001240 -0.009743672 0.007722125 0.003841907 0.001338361 -0.006158186 -0.002647087 -0.007980842 -0.000377064 0.002652114 0.007115563 0.000850414 -0.003014124 -0.000730278 0.006161007 -0.004829560 0.000349853 0.015522385 0.004048605 0.005299419 0.000110490 0.001994238 -0.001899488 0.016611472 -0.000276202 0.006981074 -0.000062839 -0.005178824 0.002444612 0.002525157 0.002166121 0.005481219 -0.006233343 -0.003088163 -0.009486054 -0.004071691 0.001653576 0.001399613 -0.003921250 -0.002362954 -0.008710777 -0.000836265 -0.008269039 0.001523495 0.015346917 0.001623045 0.007063533 -0.000231947 -0.002195028 -0.002117116 -0.003578914 0.013250305 0.002311526 0.000087645 -0.004526938 -0.009973435 -0.006521889 0.014019901 -0.004188199 -0.000414743 -0.001372683 -0.011669818 -0.014407867 -0.000606072 -0.013477605 0.008780263 0.035193665 0.009046039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.525798942068 -744.526143281355 -0.000344339287 -744.526141147934 0.000002133421 -744.526145277181 -0.000004129247 -744.526159014808 -0.000013737626 -744.526156501561 0.000002513246 -744.526159308930 -0.000002807369 -744.526159373163 -0.000000064232 -744.526159385843 -0.000000012681 -744.526159386568 -0.000000000724 -744.526159386565 0.000000000003 -744.526159386576 -0.000000000011 -744.526159387 12 7.409540715313e+02 -3.682785509268e+03 1.225745350764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 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 -18.779383 -18.767107 -18.752218 -14.038872 -13.977555 -13.969120 -10.012449 -10.011181 -9.940730 -9.919876 -9.918849 -9.916469 -9.904331 -9.899655 -9.888304 -0.985505 -0.950094 -0.917436 -0.857693 -0.820525 -0.794010 -0.726819 -0.689962 -0.663745 -0.630184 -0.587909 -0.560512 -0.547708 -0.531212 -0.519755 -0.510540 -0.472283 -0.448372 -0.442707 -0.440747 -0.434873 -0.414710 -0.406328 -0.398352 -0.386395 -0.380244 -0.371989 -0.362834 -0.345924 -0.339265 -0.336156 -0.330987 -0.317358 -0.305198 -0.303967 -0.297392 -0.293742 -0.288921 -0.283927 -0.251334 -0.242654 -0.228973 -0.222631 -0.173455 -0.164506 -0.042166 0.040995 0.058884 0.065970 0.069000 0.070232 0.090046 0.091002 0.096734 0.104644 0.112743 0.115515 0.125217 0.128586 0.137340 0.143429 0.146932 0.155301 0.159111 0.165763 0.168080 0.172254 0.175871 0.184442 0.186561 0.199862 0.205227 0.205842 0.217316 0.218200 0.225714 0.230427 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15.958612 15.959046 15.960451 15.959243 15.957905 15.957635 15.957304 2.333585 2.589993 2.705351 2.141237 1.730429 1.776884 1.441019 1.505466 1.640978 1.743885 1.621062 1.607159 1.431072 1.356020 1.384639 1.529130 1.751187 1.253504 1.459608 1.178638 1.155146 1.247810 1.189430 1.178191 1.273267 1.276751 1.444951 2.153752 1.266323 1.972924 1.544162 1.395786 1.351039 1.217109 1.247639 1.605557 1.681050 1.563857 1.149790 2.277144 2.358272 2.048004 2.327802 1.593924 1.649721 2.181749 1.518269 1.168033 1.342776 1.265474 1.697009 1.123902 1.231077 1.382133 1.116152 1.424357 1.806768 1.425025 1.085951 1.187166 1.189921 1.281172 1.391711 1.475674 1.501436 1.767129 1.665858 1.328209 1.406872 1.080755 1.583093 1.503803 1.474337 1.331308 1.870903 1.747644 1.886988 1.605285 1.673639 1.441275 1.668514 1.261279 1.412920 1.594354 1.369390 1.204631 1.496797 1.924332 1.339136 1.537078 1.654930 1.859795 1.898052 2.150749 2.137659 1.825964 2.274643 1.633818 2.420602 1.570436 2.540299 2.130227 2.287063 2.680238 3.118445 1.904623 2.448480 2.043158 2.329215 2.257484 2.505547 2.034701 2.231927 2.177578 2.035216 2.411780 2.319439 2.326873 2.389655 2.581641 2.602432 2.708281 2.844682 2.972384 2.752748 2.894396 2.966752 2.982045 2.640185 2.826406 2.965014 3.075412 2.874511 2.751621 2.915380 2.726651 2.873820 2.964729 3.042896 2.745868 2.691634 2.741403 2.576305 2.616903 2.653258 2.679348 2.656772 2.667308 2.717020 2.732139 2.719080 2.881670 2.721216 2.999926 2.998381 3.169660 3.458918 2.981449 4.842776 3.543614 5.079389 4.771992 57.413825 57.410339 57.402425 57.392079 57.404155 57.398748 57.390914 57.376389 57.376096 80.073770 80.073563 80.072593 105.851814 105.853113 105.844997 7.409540715314D+02 PT4929.400S Sat Jul 8 09:59:58 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 30 31 32 33 34 35 36 O O O N N N 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 -0.202211 -0.392239 -0.374719 -0.238820 -0.336780 -0.516746 -0.402161 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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 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 -18.77938 -18.76711 -18.75222 -14.03887 -13.97755 -13.96912 -10.01245 -10.01118 -9.94073 -9.91988 -9.91885 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13253 0.85921 0.97161 0.86507 1.12048 1.19937 1.05521 0.36845 0.38412 0.33640 1.13236 0.85948 0.94488 0.90532 1.28960 1.13167 1.01760 0.51593 0.37646 0.30013 1.13233 0.85948 0.94733 0.88667 1.03291 1.14669 1.27182 0.28182 0.38564 0.48795 1.15937 0.83097 0.83455 0.76720 0.89982 0.96871 1.17105 0.08422 0.13478 0.42587 1.15916 0.83118 0.82732 0.69558 1.04222 0.99858 1.07260 0.24211 0.16396 0.29419 1.15930 0.83122 0.83191 0.76564 0.92807 0.95252 1.19552 0.16677 0.19561 0.54459 1.17429 0.81422 0.72426 0.61650 0.86147 0.89943 0.89800 0.06411 0.17021 0.16867 1.17430 0.81425 0.72529 0.61248 0.85365 0.90892 0.89497 0.03707 0.16525 0.15897 1.17435 0.81425 0.73108 0.62099 0.83868 0.89518 0.88922 0.04506 0.18667 0.16797 1.17434 0.81428 0.73084 0.61789 0.80614 0.92636 0.89147 0.03434 0.19592 0.15848 1.17431 0.81425 0.73094 0.64761 0.91368 0.77681 0.94558 0.10761 0.08639 0.20258 1.17430 0.81420 0.72651 0.60697 0.85838 0.89018 0.90978 0.06556 0.15250 0.18035 1.17436 0.81433 0.73094 0.61256 0.84483 0.88267 0.88733 0.09389 0.16617 0.16235 1.17453 0.81420 0.79612 0.22279 0.81566 0.88763 0.78800 0.11202 0.07776 0.11313 1.17453 0.81411 0.76170 0.53416 0.80448 0.94499 0.74256 0.12316 0.17109 0.07658 0.51169 0.27177 0.51396 0.30373 0.51169 0.28814 0.51197 0.27341 0.51251 0.30936 0.51567 0.27804 0.51272 0.31723 0.51583 0.27816 0.50863 0.23198 0.51331 0.26747 0.50701 0.25960 0.51045 0.24688 0.51305 0.31930 0.51439 0.31214 0.51609 0.27880 0.48646 0.17296 0.50346 0.22328 0.50308 0.23829 0.51460 0.26301 0.47987 0.14694 0.46307 0.15994 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 O O N N N 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 -0.292431 -0.473437 -0.432643 -0.276549 -0.326899 -0.571146 -0.391160 -0.345138 -0.363452 -0.350057 -0.399766 -0.378723 -0.369430 0.198152 -0.147362 0.216533 0.182310 0.200171 0.214613 0.178128 0.206289 0.170050 0.206002 0.259390 0.219220 0.233392 0.242673 0.167647 0.173468 0.205114 0.340585 0.273258 0.258624 0.222397 0.373185 0.376991 0.00000 1.46102429e+00 -4.54756078e-01 1.07600886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7136 -1.1559 0.2735 3.8989 -108.6210 -84.0299 -98.2788 -3.6279 18.8723 0.9674 -11.6445 12.9467 -1.3022 -3.6279 18.8723 0.9674 160.4918 -1.9995 9.7926 3.4049 -26.4515 45.8769 -31.9575 1.0716 -12.9511 -15.4356 -9592.0549 -811.8036 -340.1586 -436.1021 599.2116 -95.7763 -14.0245 -27.4856 -63.4490 -1702.0257 -1912.1296 -192.7431 -6.0421 61.1426 21.7166 0 -744.5261594 2.731E-9 3.018E-5 -8.6573721,9.6255176,-0.9681455,-2.6972817,14.0310779,0.7192363 C01 [X(C9H21N3O3)] 1.4610243 -0.4547561 0.1076009 @ -0.000051393 0.000037901 0.000041748 0.000031491 -0.000042336 -0.000110128 0.000051112 -0.000012654 -0.000037256 0.000003365 -0.000009787 -0.000013889 -0.000008340 0.000014647 0.000015498 0.000007989 0.000030391 -0.000049806 0.000002466 -0.000005322 -0.000003983 -0.000010514 0.000006593 0.000001300 -0.000001864 0.000015466 0.000014903 -0.000001617 0.000013607 0.000007002 -0.000007376 -0.000012640 0.000010388 0.000016194 -0.000008140 0.000006316 -0.000024173 0.000018280 0.000031337 0.000087611 -0.000091893 -0.000080583 -0.000092737 0.000051124 0.000166587 -0.000004538 0.000000697 0.000003523 0.000002884 0.000001638 -0.000000985 -0.000000761 -0.000003555 0.000004474 -0.000000520 -0.000001400 -0.000004265 -0.000000817 -0.000002578 -0.000009176 -0.000003370 -0.000006132 -0.000000002 0.000001042 -0.000002420 -0.000008039 -0.000000555 -0.000005243 -0.000000200 0.000000729 0.000003970 -0.000002387 0.000003204 -0.000001019 0.000004847 -0.000000603 0.000000326 0.000008486 -0.000003096 0.000004536 -0.000000662 0.000000071 0.000003487 -0.000002084 0.000009785 0.000005153 -0.000006516 -0.000008718 0.000001342 -0.000009652 -0.000002485 0.000001093 -0.000001495 0.000014551 -0.000017462 0.000025098 -0.000005235 -0.000012411 -0.000001534 0.000019551 0.000002037 -0.000024253 -0.000009531 0.000015026 0.000008893 -0.000013803 0.000007674 0.000016493 198.11459999999994 AuxInfo=1/0/N:7,8,12,13,9,10,11,14,15,6,4,5,1,2,3/E:(14,15)/CRV:8.3,13.1/rA:36O1OONNNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s4;s5s8;s10;s6s12;s1s5;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s5;s6;s6;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000133565 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H21N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11459999999994 0 1 AuxInfo=1/0/N:7,8,12,13,9,10,11,14,15,6,4,5,1,2,3/E:(14,15)/CRV:8.3,13.1/rA:36O1OONNNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s4;s5s8;s10;s6s12;s1s5;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s5;s6;s6;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21073.inp" -scrdir="/scratch/" chk=000133565-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 000133565 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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| 0.000253 0.000053 0.072048 0.028720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.5599203614 192 444 192 60 60 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 0 198.11459999999994 AuxInfo=1/0/N:7,8,12,13,9,10,11,14,15,6,4,5,1,2,3/E:(14,15)/CRV:8.3,13.1/rA:36O1OONNNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s4;s5s8;s10;s6s12;s1s5;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s5;s6;s6;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466738 0.000000 2.678648 2.420583 0.000000 7.339299 7.288386 8.562941 0.000000 2.348502 2.717326 3.660250 5.439918 0.000000 12.174696 11.643703 13.026692 4.972246 10.267824 0.000000 5.011086 5.363003 6.526874 2.489896 3.103549 7.454630 0.000000 3.903899 5.182029 5.904828 3.870277 2.521929 8.824349 1.544508 0.000000 6.216236 6.761678 7.772726 1.478024 4.539952 6.297451 1.541289 2.567543 0.000000 8.591878 8.704123 9.862406 1.479951 6.830032 3.862494 3.843814 5.058063 2.491796 0.000000 2.918995 4.121673 4.923123 5.079243 1.475499 10.041620 2.589607 1.545906 3.958662 6.400148 0.000000 9.747865 9.400136 10.750608 2.490063 7.838698 2.482331 4.974587 6.347387 3.842176 1.540506 7.562976 0.000000 11.070008 10.879766 12.125785 3.870311 9.264405 1.476854 6.347518 7.620478 5.057018 2.566937 8.929110 1.542417 0.000000 1.273487 2.402837 2.438096 6.564986 1.365144 11.328835 4.297995 3.520026 5.614615 7.896139 2.496722 8.927354 10.313926 0.000000 2.440060 1.469469 1.429298 7.210275 2.461180 11.681927 5.215527 4.777021 6.495317 8.544710 3.867551 9.394479 10.800329 1.550230 0.000000 5.531082 5.526627 6.993693 2.718153 3.426697 7.491403 1.107915 2.192085 2.164572 4.101734 2.818163 5.058555 6.482548 4.754181 5.649876 0.000000 4.809678 4.651549 5.900850 2.709876 2.798032 7.473403 1.110993 2.182296 2.171918 4.115912 2.854996 5.049498 6.481537 3.905213 4.534650 1.782147 0.000000 4.571339 6.147319 6.808889 4.162656 3.446827 8.993929 2.179985 1.109120 2.783463 5.178333 2.158510 6.552558 7.723368 4.394560 5.759022 2.556971 3.097067 0.000000 3.634539 5.323369 5.640464 4.181089 2.778036 9.005805 2.188116 1.107555 2.827256 5.225116 2.173317 6.571612 7.755961 3.417455 4.627285 3.108114 2.525375 1.779042 0.000000 6.056242 6.925685 7.614689 2.175711 4.710200 6.568295 2.183907 2.760835 1.121671 2.803003 4.234146 4.219505 5.262197 5.574621 6.431980 3.091719 2.558895 3.042930 2.559414 0.000000 6.691298 7.523291 8.503586 2.102437 5.121042 6.502986 2.175439 2.829822 1.108877 2.718078 4.247123 4.141933 5.192086 6.222939 7.264540 2.489383 3.087450 2.591131 3.213513 1.785635 0.000000 8.586567 8.936636 9.850014 2.172523 7.046553 4.141738 4.216885 5.244724 2.775960 1.121673 6.669790 2.185879 2.771595 7.975890 8.604675 4.721580 4.412435 5.397181 5.174529 2.618251 3.080734 0.000000 8.950866 9.303885 10.453442 2.104327 7.230420 4.182327 4.140860 5.204714 2.740981 1.108906 6.584630 2.176706 2.827322 8.344727 9.146181 4.272658 4.665044 5.087458 5.460630 3.155971 2.496943 1.786794 0.000000 2.455330 4.530646 4.861898 5.996222 2.081042 10.967757 3.535834 2.187435 4.750441 7.236766 1.103765 8.485659 9.794609 2.547676 4.077377 3.822845 3.859120 2.471626 2.501949 4.880274 4.912474 7.421095 7.349906 0.000000 3.744180 4.381921 5.556100 5.219069 2.107770 10.096239 2.838990 2.187406 4.252375 6.576260 1.107352 7.644625 9.047190 3.243149 4.474313 2.616610 3.217264 2.507637 3.093377 4.775246 4.413375 7.015592 6.676683 1.790681 0.000000 7.191822 6.783390 8.107708 1.031026 5.250740 5.027849 2.679588 4.123773 2.084985 2.084241 5.177043 2.654339 4.107485 6.306817 6.743635 2.986978 2.457070 4.651960 4.345720 2.546575 2.975965 2.559289 2.973797 6.150671 5.377484 0.000000 9.981025 9.436400 10.983800 2.736787 7.928617 2.712967 5.077125 6.513974 4.135730 2.178311 7.611469 1.104358 2.171867 9.108401 9.587705 4.917283 5.207211 6.676456 6.910923 4.755678 4.333913 3.102041 2.509766 8.577493 7.533009 2.960578 0.000000 9.580610 8.968890 10.321686 2.721659 7.672477 2.711114 5.063828 6.483072 4.109155 2.176336 7.608360 1.112672 2.175143 8.686605 8.979033 5.228110 4.891975 6.865242 6.633642 4.384268 4.663114 2.557469 3.092841 8.569184 7.752550 2.443990 1.780614 0.000000 10.995444 11.005667 12.051151 4.130640 9.358024 2.184919 6.515475 7.676343 5.139447 2.755439 9.054795 2.177113 1.119367 10.307243 10.784253 6.829943 6.611991 7.802148 7.652233 5.101461 5.327818 2.486053 3.111912 9.859978 9.303552 4.318537 3.089429 2.550274 0.000000 11.401980 11.407648 12.657459 4.182961 9.610748 2.100708 6.576374 7.768147 5.227709 2.821556 9.112035 2.170903 1.107434 10.709637 11.327052 6.634516 6.884948 7.713542 7.966410 5.502184 5.124926 3.126011 2.629382 9.930529 9.168843 4.651783 2.494440 3.086305 1.786012 0.000000 3.216872 2.310334 3.890004 5.215345 1.023595 9.870340 3.103701 3.024120 4.573964 6.660174 2.174089 7.500085 8.980462 2.038420 2.531203 3.252274 2.565648 3.992854 3.409973 4.879023 5.258093 6.971418 7.143388 2.989455 2.438192 4.896895 7.515335 7.252261 9.150100 9.388430 0.000000 13.098573 12.652815 13.999140 5.877058 11.228136 1.024305 8.366220 9.694890 7.142910 4.664429 10.954640 3.402353 2.118930 12.284733 12.663776 8.409569 8.432210 9.804599 9.854023 7.369240 7.264598 4.850116 4.844524 11.854982 11.012442 5.995566 3.621080 3.703243 2.598696 2.399490 10.858374 0.000000 12.106265 11.375581 12.755399 5.132677 10.204191 1.025246 7.561551 8.967686 6.502292 4.181768 10.125754 2.744945 2.110464 11.208583 11.428945 7.646769 7.428424 9.257918 9.101730 6.719657 6.869044 4.381158 4.725427 11.080702 10.222329 4.979468 3.059489 2.538682 2.557260 2.990737 9.749288 1.698170 0.000000 3.104377 2.112750 2.055979 6.824503 2.886777 11.071418 5.106617 4.868165 6.220568 8.081304 4.283164 8.866813 10.225421 2.215587 1.109256 5.670132 4.279237 5.924152 4.575702 6.049683 7.098713 8.054422 8.780517 4.626074 4.984135 6.255114 9.148669 8.362914 10.143725 10.828869 2.831247 12.044214 10.755640 0.000000 4.242156 0.990670 2.556410 7.994607 3.690305 12.140155 6.219473 6.125885 7.571945 9.387873 5.108930 9.984761 11.457103 3.271393 2.015193 6.379037 5.425500 7.113393 6.221827 7.712573 8.385645 9.605304 10.050614 5.506008 5.352954 7.403449 10.023489 9.468434 11.577640 12.046487 3.227642 13.154661 11.801003 2.430064 0.000000 2.075933 3.002051 1.002034 8.765249 3.641072 13.394553 6.582431 5.742527 7.833453 10.055848 4.689923 11.053056 12.413413 2.308483 1.973628 7.055676 6.106949 6.536803 5.461336 7.657570 8.461875 10.032912 10.559734 4.411660 5.351576 8.417419 11.287666 10.712039 12.327365 12.873826 4.100670 14.352685 13.190274 2.740588 3.330268 0.000000 C9H21N3O3 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 0 198.11459999999994 AuxInfo=1/0/N:7,8,12,13,9,10,11,14,15,6,4,5,1,2,3/E:(14,15)/CRV:8.3,13.1/rA:36O1OONNNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s4;s5s8;s10;s6s12;s1s5;s2s3s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s5;s6;s6;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2423584 0.1245167 0.1174453 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= 8778 NPrTT= 43743 LenC2= 7029 LenP2D= 22306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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 -744.139244657235 -744.263444640451 -0.124199983217 -744.364608716030 -0.101164075578 -743.524545169192 0.840063546838 -744.441818418610 -0.917273249418 -744.517133371550 -0.075314952940 -744.525269546114 -0.008136174564 -744.526089528470 -0.000819982356 -744.526136396548 -0.000046868077 -744.526174256417 -0.000037859869 -744.526172648540 0.000001607877 -744.526174572242 -0.000001923703 -744.526174593910 -0.000000021667 -744.526174612625 -0.000000018715 -744.526174613528 -0.000000000903 -744.526174613577 -0.000000000049 -744.526174613579 -0.000000000002 -744.526174614 17 7.409540779929e+02 -3.682785581853e+03 1.225745408886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257642. 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= 18528 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= 7.92D-15 1.00D-09 XBig12= 1.45D+02 5.98D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 5.21D+01 2.26D+00. 108 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 9.74D-02 2.76D-02. 108 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 4.65D-05 5.06D-04. 50 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 4.06D-09 4.68D-06. 4 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 2.38D-13 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.426 0.314 124.095 9.447 4.214 103.784 220.170 4.045 200.619 31.462 13.823 181.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539.700S Sat Jul 8 10:07:03 2017 -18.77938 -18.76710 -18.75221 -14.03887 -13.97756 -13.96911 -10.01245 -10.01117 -9.94073 -9.91987 -9.91885 -9.91647 -9.90434 -9.89966 -9.88830 -0.98550 -0.95009 -0.91743 -0.85769 -0.82053 -0.79401 -0.72682 -0.68996 -0.66374 -0.63018 -0.58791 -0.56051 -0.54771 -0.53121 -0.51975 -0.51054 -0.47228 -0.44837 -0.44271 -0.44075 -0.43488 -0.41471 -0.40633 -0.39835 -0.38640 -0.38024 -0.37199 -0.36283 -0.34592 -0.33926 -0.33616 -0.33099 -0.31736 -0.30520 -0.30397 -0.29739 -0.29374 -0.28892 -0.28393 -0.25133 -0.24265 -0.22897 -0.22263 -0.17345 -0.16451 -0.04216 0.04100 0.05889 0.06598 0.06900 0.07024 0.09005 0.09100 0.09673 0.10464 0.11274 0.11552 0.12522 0.12858 0.13734 0.14343 0.14693 0.15530 0.15911 0.16577 0.16808 0.17226 0.17587 0.18444 0.18656 0.19986 0.20523 0.20584 0.21731 0.21820 0.22572 0.23043 0.23331 0.23961 0.26059 0.26559 0.28338 0.28931 0.29363 0.29799 0.30738 0.31360 0.32261 0.32631 0.33346 0.33978 0.35198 0.36412 0.37455 0.37797 0.38830 0.39633 0.41062 0.42194 0.44808 0.45533 0.46916 0.47613 0.48928 0.49777 0.51139 0.51562 0.52869 0.56899 0.57291 0.58467 0.59665 0.62268 0.62723 0.66096 0.66924 0.69700 0.72500 0.75327 0.77263 0.78843 0.81248 0.82638 0.84025 0.84546 0.86338 0.87518 0.88193 0.90172 0.91855 0.93551 0.94394 0.94665 0.95766 0.96682 0.97850 0.98645 0.99332 0.99990 1.00979 1.02264 1.02715 1.06202 1.09854 1.11093 1.11986 1.13482 1.13997 1.16199 1.17018 1.19006 1.22117 1.24027 1.25816 1.28295 1.37830 1.42679 1.44253 1.54587 1.58300 1.65503 1.76221 22.36357 22.48242 22.52281 22.53150 22.57431 22.60471 22.63507 22.65899 22.66678 31.46788 31.47009 31.52475 41.45750 41.50066 41.54064 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 O O N N N 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 -0.292469 -0.473438 -0.432687 -0.276561 -0.326860 -0.571136 -0.391106 -0.345296 -0.363433 -0.350115 -0.399799 -0.378741 -0.369381 0.198208 -0.147265 0.216560 0.182309 0.200213 0.214660 0.178130 0.206295 0.170049 0.206018 0.259382 0.219238 0.233402 0.242675 0.167652 0.173446 0.205097 0.340571 0.273258 0.258617 0.222354 0.373178 0.376973 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 O O O N N N C C C C C C C C C -0.292469 -0.100260 -0.055714 -0.043159 0.013712 -0.039261 0.007763 0.069578 0.020993 0.025952 0.078821 0.031586 0.009162 0.198208 0.075089 0.00000 1.45279119e+00 4.51780473e-01 -1.95388215e-01 1.68425504e+02 3.14006187e-01 1.24094571e+02 9.44745801e+00 4.21361887e+00 1.03783992e+02 -12.9155 -1.7107 -0.0007 -0.0004 0.0005 4.3230 9.8073 19.5588 34.2776 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 -11.7560 19.3519 34.1180 43.4980 56.7762 67.0046 83.2762 96.3680 124.7785 141.6412 144.1323 156.0675 185.4875 206.8411 238.8992 280.0389 295.6437 301.3453 318.2889 375.2990 433.1259 461.9910 469.4112 475.4935 508.3249 531.4073 588.0855 594.2515 646.9762 674.9530 744.9319 761.0771 770.9312 818.2208 865.5604 876.8044 905.4138 945.5225 956.4417 959.2267 1023.8517 1026.9216 1046.0959 1067.9023 1085.1555 1094.6686 1096.9949 1109.5930 1118.6101 1143.2504 1149.0524 1162.3522 1207.3019 1223.4186 1227.9452 1246.2434 1261.6417 1265.1986 1271.5651 1282.7839 1285.6069 1294.8157 1306.6185 1334.9131 1343.1785 1356.6693 1367.8599 1389.8442 1395.9359 1413.6195 1451.5874 1459.0671 1463.6755 1468.2743 1473.2531 1486.9953 1493.3179 1501.0856 1517.1489 1634.4174 1638.5459 2833.4295 2841.4754 2861.4542 2950.0659 2957.8648 2978.6237 2982.4766 2990.6295 2992.5175 2994.5463 3012.4084 3020.4875 3049.0146 3065.1540 3077.1926 3390.1350 3415.2218 3455.0388 3531.0051 3575.8286 3583.1681 6.0925 4.9138 2.2480 3.0190 6.6368 5.0675 1.9324 2.8759 2.4739 3.5171 2.3202 2.5374 3.4218 3.2443 1.1968 3.6027 1.5879 2.5933 2.3696 3.0228 3.1407 2.3038 4.0479 1.7382 3.0789 3.0326 4.3403 1.2890 1.2103 1.3056 1.6321 2.0685 1.0851 1.8072 1.4749 1.4775 3.0379 2.4244 2.1800 3.8614 2.7138 4.0842 3.0180 2.8582 2.2808 1.7681 2.5745 2.5302 2.1341 1.4094 4.0711 1.1217 1.5340 1.3252 1.6340 1.3755 1.4468 1.2701 1.1657 1.1164 1.0904 1.1843 1.2664 1.1015 1.3438 1.4200 1.3717 1.4184 1.5480 1.5274 1.2118 1.0778 1.0937 1.0740 1.0847 1.0923 1.0902 1.0856 1.9916 7.6607 1.0945 1.0716 1.0712 1.0717 1.0690 1.0629 1.0610 1.0839 1.0849 1.0842 1.0656 1.0856 1.0977 1.1015 1.0955 1.1006 1.0641 1.0738 1.0448 1.0774 1.0660 1.0976 0.0005 0.0011 0.0015 0.0034 0.0126 0.0134 0.0079 0.0157 0.0227 0.0416 0.0284 0.0364 0.0694 0.0818 0.0402 0.1665 0.0818 0.1387 0.1414 0.2508 0.3471 0.2897 0.5255 0.2315 0.4687 0.5046 0.8844 0.2682 0.2985 0.3504 0.5336 0.7059 0.3800 0.7129 0.6510 0.6693 1.4673 1.2770 1.1750 2.0933 1.6761 2.5376 1.9459 1.9205 1.5824 1.2483 1.8253 1.8354 1.5733 1.0853 3.1670 0.8929 1.3174 1.1686 1.4517 1.2586 1.3569 1.1979 1.1104 1.0824 1.0619 1.1699 1.2739 1.1564 1.4284 1.5398 1.5122 1.6143 1.7773 1.7983 1.5044 1.3519 1.3806 1.3642 1.3871 1.4231 1.4324 1.4412 2.7010 12.0572 1.7314 5.0690 5.0957 5.1702 5.4815 5.4792 5.5463 5.6807 5.7167 5.7204 5.6297 5.8044 5.9006 6.0332 6.0643 6.1401 7.2054 7.3796 7.3483 7.9146 8.0308 8.3027 4.0156 1.0119 3.9590 2.4448 1.5922 3.2185 0.4553 0.4016 1.4194 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