Gaussian 09 GINC-KIMIK2019 CBGUSER 000194306 EM64L-G09RevD.01 21-Oct-2017 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 314.1436999999998 0 1 AuxInfo=1/0/N:21,22,17,16,19,15,23,13,12,20,14,18,11,10,9,4,7,8,3,2,6,5,1/CRV:3.3,5.3,7.3,10.3,12.3,18.1,21.1,22.1/rA:40OOOOO1O1OO1NNNCCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s6s10s19;s11s19;s11;s7s8s22;s12;s13;s14;s15;s16;s16;s17;s2;s3;s10;s21;s21;s4;s11;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20072.inp" -scrdir="/scratch/" chk=000194306.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 21 21 22 22 22 14 15 12 31 13 32 16 36 18 20 23 40 23 14 17 18 18 20 33 21 22 37 13 14 24 15 25 26 16 27 28 29 19 30 20 21 34 35 23 38 39 1.4152 1.4608 1.4274 0.9855 1.4116 0.9976 1.4351 1.0042 1.2188 1.2127 1.3756 0.9955 1.2083 1.5135 1.3994 1.4344 1.4071 1.4471 1.0312 1.4995 1.4841 1.0275 1.5588 1.5568 1.1077 1.5523 1.1125 1.1171 1.5345 1.1137 1.1057 1.1068 1.3626 1.1224 1.4568 1.5024 1.1143 1.1157 1.5164 1.1169 1.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 12 13 16 23 14 14 17 18 18 20 21 21 22 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 9 9 12 1 1 1 13 13 16 4 4 4 15 15 28 9 9 19 5 5 9 17 17 20 6 6 10 11 11 11 19 19 34 11 11 11 23 23 38 7 7 8 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 15 31 32 36 40 17 18 18 20 33 33 22 37 37 13 14 24 14 24 24 12 15 25 15 25 25 9 12 26 12 26 26 13 16 27 16 27 27 15 28 29 28 29 29 19 30 30 9 10 10 20 21 21 10 19 19 19 34 35 34 35 35 23 38 39 38 39 39 8 22 22 111.3733 110.2371 110.9654 109.026 113.2714 119.9849 118.5872 121.3476 124.9927 117.007 117.9993 113.2962 109.8503 110.0185 106.4524 105.8935 110.9516 105.317 113.4525 114.156 112.3725 110.7353 103.3321 105.1422 112.4546 113.01 107.4364 107.4991 106.1624 112.2093 109.4383 113.7081 106.6832 110.0342 102.2118 112.2719 113.2365 111.7706 105.089 108.8363 109.3691 112.9831 110.8743 109.543 121.4226 116.2978 122.2657 121.2199 122.8405 115.9258 122.0638 120.1972 117.6834 116.7163 129.0707 114.2121 106.9239 109.0441 113.1395 110.4135 110.2825 107.0531 106.1003 112.3006 114.3846 107.8598 110.0427 106.022 119.4402 108.6803 131.8678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 15 14 14 14 31 31 31 32 32 32 36 36 36 40 40 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 33 33 18 18 33 33 22 22 22 37 37 37 21 21 21 37 37 37 2 2 2 14 14 14 24 24 24 2 2 2 13 13 13 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 27 27 27 9 9 30 30 17 17 21 21 17 17 17 20 20 20 11 11 38 38 39 39 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 23 23 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 9 12 26 13 16 27 13 14 24 12 15 25 15 28 29 8 22 1 12 26 1 12 26 19 30 19 30 5 10 5 10 5 9 5 9 6 19 6 19 19 34 35 19 34 35 23 38 39 23 38 39 3 15 25 3 15 25 3 15 25 1 9 26 1 9 26 1 9 26 1 16 27 1 16 27 1 16 27 4 28 29 4 28 29 4 28 29 20 21 20 21 6 10 6 10 11 34 35 11 34 35 7 8 7 8 7 8 -100.5815 20.3788 142.4052 -20.1704 101.8637 -139.2654 -135.6234 112.632 -11.7449 -32.6642 84.5854 -154.1323 178.9462 -59.7711 59.8705 -0.2329 178.6691 -7.3364 -125.2839 107.5136 175.8787 57.9312 -69.2713 -178.4085 2.9174 -1.7143 179.6116 -4.4712 176.847 178.7896 0.1078 -177.3539 1.3044 2.2737 -179.068 178.586 -1.0876 -1.0382 179.2882 -172.811 -53.4227 65.583 63.7051 -176.9067 -57.901 141.5197 23.9132 -96.981 -95.0887 147.3047 26.4106 8.6118 -111.9207 124.7114 120.7561 0.2236 -123.1443 -113.7004 125.767 2.3992 100.4566 -141.6331 -16.7515 -12.0821 105.8282 -129.2901 -137.1876 -19.2774 105.6043 -110.3264 129.0625 1.327 11.2795 -109.3316 122.9329 134.2916 13.6805 -114.055 45.1119 -73.4155 163.1748 163.7678 45.2404 -78.1693 -67.7228 173.7498 50.3401 1.9517 -175.2729 -179.4541 3.3213 179.7956 -0.58 -2.9132 176.7112 75.8985 -42.6017 -160.7095 -101.4454 140.0543 21.9465 137.0107 -44.2734 -102.4613 76.2546 12.7668 -168.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12823 LenP2D= 40573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.18D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00191 0.00297 0.00415 0.00631 0.00754 0.00964 0.01066 0.01138 0.01244 0.01283 0.01347 0.01465 0.01634 0.01689 0.02003 0.02081 0.02316 0.02608 0.02999 0.03275 0.03865 0.03971 0.04126 0.04419 0.04734 0.05105 0.05264 0.05690 0.05739 0.05871 0.05960 0.06206 0.06240 0.06423 0.06835 0.06985 0.07479 0.07815 0.08653 0.09382 0.09539 0.09767 0.10898 0.11298 0.12639 0.13230 0.13445 0.13548 0.13920 0.15505 0.15908 0.15985 0.16111 0.16336 0.16622 0.18317 0.19412 0.20993 0.22003 0.22463 0.22671 0.23106 0.23806 0.24310 0.24522 0.24755 0.25061 0.25132 0.25327 0.26851 0.27785 0.29163 0.29559 0.30341 0.30936 0.31409 0.31737 0.31782 0.31974 0.32047 0.32084 0.32226 0.32301 0.32354 0.32763 0.32864 0.32986 0.33181 0.33482 0.34419 0.35668 0.36601 0.37782 0.40068 0.40639 0.41869 0.42163 0.42684 0.43079 0.43300 0.45167 0.46920 0.47725 0.48455 0.49104 0.49931 0.50830 0.53930 0.64510 0.80915 0.96202 1.00140 2.20237 RFO step: Lambda=-3.67598475D-07. 1 2 0.00108430 0.00000095 0.00000084 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 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.71109 2.83495 2.74033 1.89132 2.74756 1.88531 2.74269 1.89207 2.40899 2.39308 2.62658 1.88196 2.36963 2.85816 2.62599 2.65330 2.63100 2.71468 1.93768 2.80194 2.75549 1.94004 2.93938 2.95552 2.09510 2.91390 2.09621 2.08801 2.90923 2.07945 2.10811 2.10292 2.60878 2.07688 2.76803 2.86918 2.09494 2.10230 2.88072 2.09555 2.10919 1.90404 1.85488 1.85871 1.94374 1.92185 2.13395 2.00963 2.13940 2.22113 2.03060 2.03070 2.04261 1.96299 1.98203 1.90648 1.96226 1.93972 1.80298 1.92941 1.91860 1.92402 1.91292 1.92679 1.79624 1.94247 1.95766 1.91654 1.88823 1.91397 1.93902 1.87090 1.93532 1.81942 1.94160 1.83342 1.97633 1.95197 1.93290 1.87569 1.94632 1.95267 1.92783 1.88242 1.87833 2.13088 2.01596 2.13599 2.13097 2.15480 1.99734 2.08975 2.11191 2.08142 2.08570 2.21183 1.98555 1.91933 1.87398 1.99325 1.92742 1.88426 1.86494 1.94123 1.90302 2.03044 1.86457 1.87340 1.84209 2.12699 1.93582 2.22038 -1.98178 0.13712 2.24994 -0.47489 1.66090 -2.53010 2.94785 0.95716 -1.20189 0.49410 2.45924 -1.65912 -3.03935 -0.92416 1.18061 -0.04136 3.09903 0.14938 -1.93876 2.22750 -3.01341 1.18164 -0.93529 3.14037 0.02675 0.02155 -3.09207 -0.05623 3.09797 3.06409 -0.06489 -3.06777 0.06102 0.03042 -3.12398 3.11527 -0.01209 0.01708 -3.11027 -2.93942 -0.84171 1.22255 1.00219 3.09990 -1.11903 2.82735 0.77562 -1.30392 -1.12266 3.10880 1.02925 -0.57442 -2.61355 1.56965 1.51736 -0.52177 -2.62176 -2.71405 1.53000 -0.56998 2.30324 -1.87501 0.20371 0.25016 2.35510 -1.84937 -1.80918 0.29576 2.37447 -1.43554 2.73484 0.53623 0.61147 -1.50134 2.58323 2.70098 0.58817 -1.61044 0.89676 -1.23001 3.00485 2.93907 0.81231 -1.23602 -1.13537 3.02105 0.97272 0.03269 -3.09290 -3.13880 0.01880 3.12070 -0.03635 -0.03662 3.08952 0.82408 -1.24096 3.00914 -2.30158 1.91656 -0.11652 2.94053 -0.20234 -1.26774 1.87257 0.70124 -2.44163 0.00006 -0.00002 0.00001 -0.00018 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00013 -0.00005 0.00000 0.00006 0.00001 0.00001 0.00006 0.00002 0.00002 0.00000 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00007 0.00001 -0.00001 -0.00002 -0.00010 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00005 0.00000 0.00001 -0.00012 0.00010 0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00004 0.00001 0.00000 0.00011 -0.00003 -0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00004 0.00002 -0.00015 0.00014 0.00003 0.00000 -0.00003 -0.00014 0.00001 0.00006 0.00001 0.00007 -0.00001 -0.00010 0.00003 0.00003 0.00001 0.00005 -0.00001 0.00005 0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 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0.00072 0.00061 0.00053 -0.00015 0.00003 -0.00006 -0.00014 0.00004 -0.00004 -0.00014 0.00004 -0.00004 0.00012 0.00010 0.00013 -0.00003 -0.00005 -0.00002 0.00003 0.00001 0.00004 0.00013 0.00003 0.00025 -0.00007 -0.00017 0.00005 -0.00011 -0.00021 0.00001 -0.00036 -0.00025 -0.00018 -0.00028 -0.00017 -0.00010 -0.00054 -0.00044 -0.00037 -0.00014 -0.00019 0.00050 0.00044 -0.00007 0.00022 -0.00001 0.00027 -0.00041 -0.00044 -0.00049 -0.00046 -0.00049 -0.00054 0.00130 0.00183 0.00136 0.00189 0.00140 0.00193 0.00015 -0.00021 -0.00016 -0.00042 0.00035 0.00005 0.00008 -0.00007 0.00014 0.00003 0.00004 -0.00003 -0.00002 -0.00043 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00032 0.00016 0.00010 -0.00001 -0.00004 -0.00009 -0.00011 -0.00002 -0.00004 0.00013 0.00000 -0.00004 -0.00006 -0.00007 -0.00001 0.00002 0.00001 -0.00004 -0.00007 0.00001 -0.00007 0.00001 0.00016 0.00021 -0.00041 0.00006 0.00004 -0.00014 0.00011 0.00003 0.00003 -0.00014 0.00010 -0.00009 -0.00040 -0.00014 0.00005 -0.00002 0.00012 -0.00003 -0.00009 -0.00004 -0.00047 -0.00031 0.00037 0.00009 -0.00012 0.00039 -0.00013 -0.00014 0.00025 0.00015 0.00021 -0.00034 -0.00006 0.00008 0.00027 -0.00011 -0.00024 0.00009 0.00011 -0.00006 0.00000 -0.00033 0.00014 0.00014 -0.00004 -0.00001 0.00006 -0.00005 0.00010 -0.00004 0.00006 -0.00004 -0.00001 0.00011 -0.00007 -0.00005 -0.00014 0.00004 -0.00003 -0.00006 0.00011 0.00008 -0.00007 0.00020 -0.00004 0.00017 -0.00018 -0.00007 0.00016 -0.00004 -0.00011 -0.00028 -0.00026 -0.00061 0.00020 0.00007 0.00039 0.00013 0.00015 0.00013 0.00123 0.00091 0.00145 0.00008 -0.00030 -0.00017 0.00007 0.00067 -0.00047 -0.00031 -0.00012 -0.00023 -0.00007 0.00011 0.00042 -0.00003 0.00017 -0.00028 -0.00039 -0.00047 -0.00016 -0.00024 0.00019 0.00027 -0.00019 -0.00011 -0.00070 -0.00021 -0.00031 0.00017 0.00062 0.00049 0.00060 0.00137 0.00124 0.00135 0.00017 -0.00013 -0.00016 -0.00071 -0.00100 -0.00104 -0.00062 -0.00010 -0.00056 -0.00064 -0.00012 -0.00057 -0.00075 -0.00023 -0.00068 0.00025 0.00009 0.00023 0.00022 0.00006 0.00021 0.00036 0.00020 0.00035 0.00058 0.00059 0.00075 -0.00005 -0.00004 0.00012 0.00005 0.00006 0.00023 -0.00030 -0.00009 -0.00016 -0.00040 -0.00019 -0.00026 -0.00074 -0.00053 -0.00060 -0.00010 -0.00020 0.00038 0.00028 0.00063 0.00011 0.00073 0.00021 -0.00034 -0.00027 -0.00039 -0.00045 -0.00037 -0.00050 0.00190 0.00254 0.00221 0.00285 0.00213 0.00278 2.71123 2.83473 2.74017 1.89090 2.74790 1.88536 2.74277 1.89200 2.40913 2.39311 2.62663 1.88193 2.36961 2.85774 2.62603 2.65329 2.63103 2.71469 1.93768 2.80227 2.75565 1.94014 2.93937 2.95548 2.09501 2.91379 2.09619 2.08797 2.90936 2.07945 2.10808 2.10286 2.60870 2.07687 2.76805 2.86919 2.09490 2.10223 2.88072 2.09548 2.10919 1.90421 1.85509 1.85830 1.94380 1.92189 2.13381 2.00974 2.13944 2.22116 2.03047 2.03080 2.04252 1.96259 1.98189 1.90653 1.96224 1.93985 1.80295 1.92932 1.91855 1.92355 1.91261 1.92717 1.79632 1.94235 1.95804 1.91641 1.88809 1.91422 1.93918 1.87111 1.93498 1.81936 1.94168 1.83370 1.97622 1.95172 1.93299 1.87580 1.94626 1.95267 1.92750 1.88256 1.87847 2.13084 2.01596 2.13604 2.13092 2.15489 1.99730 2.08981 2.11186 2.08141 2.08581 2.21176 1.98550 1.91919 1.87402 1.99322 1.92736 1.88437 1.86502 1.94116 1.90322 2.03040 1.86475 1.87323 1.84202 2.12714 1.93578 2.22027 -1.98206 0.13686 2.24933 -0.47469 1.66097 -2.52971 2.94797 0.95731 -1.20177 0.49533 2.46015 -1.65768 -3.03928 -0.92446 1.18045 -0.04129 3.09970 0.14892 -1.93906 2.22738 -3.01364 1.18156 -0.93517 3.14079 0.02672 0.02172 -3.09235 -0.05662 3.09750 3.06393 -0.06513 -3.06758 0.06129 0.03023 -3.12409 3.11457 -0.01230 0.01678 -3.11010 -2.93880 -0.84122 1.22315 1.00356 3.10114 -1.11768 2.82751 0.77550 -1.30409 -1.12337 3.10780 1.02821 -0.57504 -2.61365 1.56909 1.51672 -0.52190 -2.62233 -2.71480 1.52977 -0.57066 2.30348 -1.87492 0.20394 0.25038 2.35517 -1.84916 -1.80883 0.29596 2.37482 -1.43496 2.73543 0.53698 0.61142 -1.50138 2.58336 2.70103 0.58823 -1.61022 0.89646 -1.23010 3.00470 2.93867 0.81211 -1.23628 -1.13611 3.02052 0.97213 0.03259 -3.09310 -3.13842 0.01907 3.12133 -0.03624 -0.03589 3.08973 0.82374 -1.24123 3.00875 -2.30203 1.91619 -0.11702 2.94243 -0.19980 -1.26553 1.87542 0.70337 -2.43886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000037 0.006343 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.297766e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 21 21 22 22 22 14 15 12 31 13 32 16 36 18 20 23 40 23 14 17 18 18 20 33 21 22 37 13 14 24 15 25 26 16 27 28 29 19 30 20 21 34 35 23 38 39 1.4346 1.5002 1.4501 1.0008 1.4539 0.9977 1.4514 1.0012 1.2748 1.2664 1.3899 0.9959 1.254 1.5125 1.3896 1.4041 1.3923 1.4365 1.0254 1.4827 1.4581 1.0266 1.5555 1.564 1.1087 1.542 1.1093 1.1049 1.5395 1.1004 1.1156 1.1128 1.3805 1.099 1.4648 1.5183 1.1086 1.1125 1.5244 1.1089 1.1161 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 12 13 16 23 14 14 17 18 18 20 21 21 22 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 9 9 12 1 1 1 13 13 16 4 4 4 15 15 28 9 9 19 5 5 9 17 17 20 6 6 10 11 11 11 19 19 34 11 11 11 23 23 38 7 7 8 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 15 31 32 36 40 17 18 18 20 33 33 22 37 37 13 14 24 14 24 24 12 15 25 15 25 25 9 12 26 12 26 26 13 16 27 16 27 27 15 28 29 28 29 29 19 30 30 9 10 10 20 21 21 10 19 19 19 34 35 34 35 35 23 38 39 38 39 39 8 22 22 109.0936 106.2767 106.4963 111.3684 110.1138 122.2663 115.1432 122.5788 127.2615 116.3451 116.3504 117.0329 112.4709 113.5622 109.2332 112.4292 111.138 103.3033 110.547 109.9274 110.2382 109.6022 110.3971 102.9167 111.2951 112.1654 109.8095 108.1875 109.6624 111.0979 107.1944 110.8854 104.245 111.2457 105.0474 113.2353 111.8395 110.7469 107.4689 111.516 111.8799 110.4565 107.8547 107.6203 122.0905 115.5061 122.3831 122.0958 123.4607 114.4393 119.7337 121.0035 119.2565 119.502 126.7287 113.7636 109.9696 107.3711 114.2047 110.4332 107.96 106.8532 111.2244 109.0352 116.3354 106.8322 107.3381 105.5438 121.8673 110.9143 127.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 15 15 14 14 14 31 31 31 32 32 32 36 36 36 40 40 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 33 33 18 18 33 33 22 22 22 37 37 37 21 21 21 37 37 37 2 2 2 14 14 14 24 24 24 2 2 2 13 13 13 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 27 27 27 9 9 30 30 17 17 21 21 17 17 17 20 20 20 11 11 38 38 39 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 23 23 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 9 12 26 13 16 27 13 14 24 12 15 25 15 28 29 8 22 1 12 26 1 12 26 19 30 19 30 5 10 5 10 5 9 5 9 6 19 6 19 19 34 35 19 34 35 23 38 39 23 38 39 3 15 25 3 15 25 3 15 25 1 9 26 1 9 26 1 9 26 1 16 27 1 16 27 1 16 27 4 28 29 4 28 29 4 28 29 20 21 20 21 6 10 6 10 11 34 35 11 34 35 7 8 7 8 7 -113.5476 7.8564 128.9123 -27.2092 95.1625 -144.9639 168.8991 54.8411 -68.8635 28.3099 140.9038 -95.0608 -174.1422 -52.9503 67.6442 -2.3699 177.5613 8.5591 -111.0827 127.6265 -172.6555 67.7028 -53.5881 179.9299 1.5328 1.2347 -177.1624 -3.2217 177.5009 175.5595 -3.7179 -175.7702 3.4961 1.7429 -178.9909 178.4918 -0.6926 0.9789 -178.2056 -168.4164 -48.2263 70.047 57.421 177.6112 -64.1156 161.995 44.44 -74.7094 -64.3238 178.1211 58.9718 -32.912 -149.7454 89.9343 86.9381 -29.8953 -150.2156 -155.5038 87.6628 -32.6575 131.9657 -107.43 11.6715 14.3332 134.9375 -105.961 -103.6586 16.9457 136.0472 -82.2501 156.695 30.7237 35.0345 -86.0204 148.0083 154.7546 33.6996 -92.2716 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1436999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85936 0.94558 0.89670 1.31997 0.96598 1.15429 0.46480 0.14498 0.35159 1.13224 0.85959 0.93580 0.90654 1.01193 1.18173 1.28030 0.27272 0.41726 0.47375 1.13226 0.85953 0.94045 0.90019 1.01016 1.20753 1.25290 0.23534 0.45136 0.44135 1.13228 0.85954 0.93629 0.92282 1.04688 1.33410 1.07866 0.27838 0.52592 0.37035 1.13240 0.85929 0.96547 0.84111 1.10364 1.23557 1.08659 0.25886 0.39945 0.36481 1.13241 0.85927 0.96891 0.83320 1.16519 1.16141 1.09403 0.30451 0.32115 0.37783 1.13233 0.85941 0.95328 0.87373 1.16607 1.08969 1.20615 0.37664 0.30397 0.45499 1.13242 0.85927 0.96995 0.83308 1.14355 1.18793 1.09047 0.28371 0.33635 0.38842 1.15924 0.83094 0.82649 0.72530 0.97887 0.99423 1.09974 0.10434 0.16887 0.34620 1.15924 0.83101 0.83160 0.74287 0.97332 1.01158 1.11552 0.06792 0.27096 0.42045 1.15947 0.83088 0.84305 0.77245 1.05409 1.03367 0.92777 0.29630 0.27677 0.12509 1.17441 0.81406 0.74712 0.57478 0.72259 0.92922 0.91323 0.00498 0.15532 0.15255 1.17440 0.81407 0.74361 0.54425 0.79643 0.83331 0.94100 0.04965 0.05639 0.19636 1.17453 0.81391 0.75774 0.54922 0.82706 0.76763 0.91722 0.08133 0.02868 0.12512 1.17448 0.81387 0.75278 0.54078 0.91863 0.82300 0.80441 0.06535 0.08320 0.08643 1.17437 0.81421 0.74472 0.62004 0.85425 0.96074 0.79086 0.09194 0.23112 0.08487 1.17445 0.81384 0.76588 0.53805 0.84111 0.95431 0.77281 -0.01544 0.16768 0.17919 1.17441 0.81437 0.79183 0.13878 0.87261 0.84105 0.81165 0.04800 0.17068 0.14410 1.17421 0.81397 0.74034 0.41857 0.91300 0.88215 0.85865 -0.11177 -0.08538 0.19792 1.17449 0.81389 0.79104 0.23167 0.82266 0.90369 0.79085 0.09094 0.14262 0.16854 1.17430 0.81418 0.72639 0.72853 0.89597 0.88537 0.86044 0.14985 0.15852 0.14043 1.17427 0.81427 0.73280 0.66100 0.88116 0.83381 0.94252 0.12371 0.08348 0.20504 1.17467 0.81390 0.81987 0.19807 0.79691 0.91214 0.73428 0.06265 0.10810 0.14072 0.51077 0.21739 0.51481 0.25224 0.50632 0.20124 0.50855 0.22302 0.51741 0.29010 0.51454 0.25855 0.47770 0.15002 0.47990 0.13621 0.46865 0.15951 0.47903 0.16761 0.51179 0.26056 0.50867 0.25297 0.46242 0.13560 0.50446 0.21922 0.50278 0.24872 0.50501 0.23755 0.47066 0.14854 2.7920 -1.1444 -1.4199 3.3348 -122.4367 -144.6360 -132.1554 -21.4253 1.4082 2.8545 10.6393 -11.5600 0.9206 -21.4253 1.4082 2.8545 40.5708 6.5554 -34.1189 42.5144 -23.0785 0.9286 27.0777 31.0811 -23.5704 23.1062 -5706.7739 -3363.9167 -564.2744 -148.8683 -300.4932 -140.0115 10.1722 -313.1244 -11.9021 -1555.7442 -1074.4200 -676.8739 -42.1963 -238.8980 14.2459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1436999999998 AuxInfo=1/0/N:21,22,17,16,19,15,23,13,12,20,14,18,11,10,9,4,7,8,3,2,6,5,1/CRV:3.3,5.3,7.3,10.3,12.3,18.1,21.1,22.1/rA:40OOOOO1O1OO1NNNCCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s6s10s19;s11s19;s11;s7s8s22;s12;s13;s14;s15;s16;s16;s17;s2;s3;s10;s21;s21;s4;s11;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560522 0.000000 3.034453 2.651668 0.000000 2.792788 5.691494 4.853649 0.000000 4.152170 2.841547 5.082072 6.151823 0.000000 6.306480 7.058537 8.635126 6.638685 4.683940 0.000000 7.490494 10.133857 9.734135 4.945093 9.765222 7.643546 0.000000 5.486646 8.005121 7.484631 2.825338 8.026174 6.951141 2.311850 0.000000 2.411742 3.464932 4.580494 3.973748 2.344895 4.109999 7.605937 5.872798 0.000000 4.756949 4.846301 6.669364 5.919652 2.349602 2.336469 8.421604 7.106374 2.351030 0.000000 4.979042 7.215943 7.548843 3.512178 6.271494 4.174839 3.672368 2.843550 4.243655 4.755055 0.000000 2.430017 1.450121 2.469417 4.269687 2.965986 6.344471 8.696643 6.560089 2.537056 4.356001 5.888086 0.000000 2.401391 2.451189 1.453944 3.800235 4.497541 7.550495 8.524833 6.263905 3.658253 5.742297 6.274010 1.555451 0.000000 1.434645 2.505911 3.131112 3.824697 2.740193 5.620126 8.220301 6.247984 1.512476 3.718522 5.237679 1.563996 2.446442 0.000000 1.500188 3.652760 2.448655 2.412050 4.976458 7.188697 7.313564 5.103097 3.404414 5.692814 5.289107 2.422681 1.541972 2.390987 0.000000 2.508869 4.598684 3.793481 1.451368 5.529602 6.818887 5.982796 3.706954 3.693610 5.725195 4.255515 3.199547 2.573081 3.261035 1.539497 0.000000 2.752509 4.713739 5.414264 3.297263 3.614683 3.653680 6.328037 4.780041 1.389613 2.731189 2.930285 3.560973 4.348014 2.542178 3.647707 3.471786 0.000000 3.684502 3.516292 5.331371 5.319743 1.274783 3.648624 8.612216 6.994194 1.404067 1.392263 5.059262 3.078475 4.509588 2.462430 4.613643 4.920825 2.450227 0.000000 4.129237 5.784345 6.748757 4.241756 4.152485 2.442920 6.103532 4.976759 2.423864 2.430040 2.457928 4.727220 5.629283 3.818731 4.970992 4.565931 1.380506 2.879194 0.000000 5.055037 5.907742 7.383401 5.587465 3.695142 1.266365 7.317627 6.294430 2.847088 1.436549 3.669215 5.133126 6.319749 4.358829 5.957822 5.691709 2.461138 2.534551 1.464777 0.000000 5.043231 7.137955 7.801495 4.346245 5.668046 2.980558 4.901086 4.266852 3.815099 3.836879 1.482725 5.956397 6.626212 5.063608 5.730762 5.027639 2.523953 4.396132 1.518305 2.573836 0.000000 6.047794 8.554884 8.626834 4.109961 7.713241 5.288333 2.401756 2.491713 5.623291 6.152624 1.458143 7.181874 7.381214 6.515124 6.250204 5.102606 4.273600 6.493705 3.801525 4.972645 2.507976 0.000000 6.170003 8.756727 8.450995 3.709262 8.396684 6.591834 1.389928 1.253955 6.234632 7.146842 2.461587 7.323154 7.216546 6.845848 6.032733 4.714676 4.983550 7.261075 4.859244 6.127351 3.812704 1.524409 0.000000 3.053762 2.119331 3.392141 4.254661 2.984942 5.818856 8.241710 6.151386 2.538784 3.992479 5.385109 1.108680 2.204339 2.203913 2.906897 3.141543 3.383228 2.926868 4.349435 4.680187 5.534603 6.712235 6.875322 0.000000 3.361387 2.978871 2.113913 4.097282 5.134399 8.011121 8.537267 6.238304 4.391226 6.302802 6.533694 2.214303 1.109265 3.389581 2.213322 2.689266 4.974777 5.158003 6.155574 6.833038 7.063898 7.587664 7.275547 2.418609 0.000000 2.084664 2.541296 3.319163 4.761013 2.612581 6.002723 9.161053 7.252442 2.120495 3.958399 6.113874 2.213388 3.095070 1.104928 3.197249 4.279510 3.266594 2.658843 4.437278 4.782258 5.747907 7.384042 7.799931 3.026082 4.119331 0.000000 2.078125 4.400071 2.542295 2.714209 5.902583 8.123084 7.599693 5.434887 4.335795 6.669138 5.975660 3.354716 2.202496 3.226797 1.100399 2.186582 4.502395 5.576904 5.829001 6.894540 6.467551 6.771387 6.411262 3.958331 2.792476 3.819903 0.000000 2.861178 4.296397 4.149121 2.130400 4.933968 6.063150 5.999627 3.786434 3.239986 4.992787 3.843622 2.887322 2.739112 3.132506 2.194309 1.115566 3.055897 4.293044 4.000653 4.977726 4.572001 4.879632 4.675908 2.465807 2.730867 4.230354 3.108951 0.000000 3.447999 5.129039 3.997200 2.132747 6.413910 7.786301 6.165585 3.861437 4.740982 6.719380 5.004328 3.841535 2.887654 4.199682 2.158459 1.112817 4.557504 5.901167 5.589092 6.695275 5.949252 5.682502 5.022873 3.747961 2.623723 5.182908 2.471559 1.798450 0.000000 2.299388 5.001511 5.138628 2.289469 4.452738 4.600492 5.709706 4.032359 2.110492 3.827072 2.757214 3.698056 4.082893 2.685855 3.045648 2.753538 1.099035 3.403916 2.176891 3.479438 2.776473 3.905184 4.364494 3.644112 4.701394 3.504494 3.757554 2.642905 3.839738 0.000000 3.913439 1.000844 3.566787 6.126114 1.990897 6.481739 10.358111 8.335011 3.224689 4.190703 7.202206 1.979418 3.298508 2.613430 4.300349 5.157525 4.573854 2.906870 5.494211 5.393156 6.936522 8.599812 8.969669 2.411355 3.862590 2.463137 5.113467 4.732639 5.811773 5.064900 0.000000 3.509728 2.019907 0.997665 5.602958 4.642443 8.609035 10.435673 8.200428 4.618964 6.496170 8.000049 2.400788 1.983196 3.203093 3.203900 4.510658 5.652783 5.120089 6.934270 7.380130 8.120220 9.173835 9.115731 3.360921 2.585007 3.175152 3.461367 4.675778 4.792003 5.562079 2.916268 0.000000 5.667898 5.268946 7.346753 6.923696 2.554445 2.522029 9.291530 8.042550 3.274635 1.025376 5.631208 5.013953 6.484361 4.520153 6.587280 6.659894 3.756507 2.063214 3.356148 2.103017 4.660341 7.003511 8.046497 4.627416 7.007965 4.626326 7.575244 5.879344 7.620779 4.852032 4.484650 7.060267 0.000000 5.153466 7.632483 8.086404 4.491445 6.183292 3.617340 4.946387 4.519056 4.228744 4.441066 2.099752 6.452460 7.027871 5.357816 5.976720 5.400128 2.920394 4.920431 2.170133 3.237723 1.108593 2.666114 3.974614 6.194734 7.572449 5.929454 6.572118 5.150851 6.346821 2.964916 7.445181 8.450811 5.273741 0.000000 6.058808 7.849758 8.743108 5.399484 6.110639 2.488502 5.283249 4.993740 4.560468 4.006995 2.188310 6.750094 7.539729 5.927446 6.747918 6.009539 3.408819 4.860936 2.141157 2.590097 1.112488 2.930063 4.368268 6.230920 7.930506 6.566632 7.531371 5.443304 6.894936 3.832365 7.553412 8.997527 4.645846 1.783739 0.000000 3.697863 6.396105 5.729045 1.001241 6.665684 6.547577 4.009456 1.833257 4.472747 6.145454 2.955210 4.949055 4.573086 4.578301 3.307689 2.041547 3.586844 5.738522 4.249218 5.620828 4.059854 3.349846 2.770728 4.736901 4.713660 5.563886 3.658156 2.394264 2.485995 2.663247 6.784802 6.456839 7.136359 4.278548 5.036701 0.000000 5.150545 6.946582 7.434015 3.700849 6.094170 4.170561 3.963662 2.929629 4.259245 4.651169 1.026626 5.642961 6.070527 5.252040 5.276788 4.127223 3.126685 4.951686 2.684774 3.679609 2.101440 2.092116 2.757599 4.976376 6.185170 6.203975 6.067232 3.498918 4.779313 3.097283 6.945948 7.843717 5.467713 2.981946 2.554165 3.099130 0.000000 6.139376 8.936660 8.897426 4.348273 8.015024 5.541891 2.733721 3.087792 5.852325 6.438704 2.100146 7.577877 7.758342 6.712744 6.509541 5.529095 4.466482 6.773815 4.019545 5.233123 2.661734 1.108917 2.128972 7.244373 8.090672 7.478581 6.921921 5.462089 6.179036 4.029203 8.960913 9.462631 7.307351 2.340634 3.140593 3.726730 2.988328 0.000000 7.069566 9.375373 9.609636 5.169982 8.363268 5.400956 2.498913 3.255844 6.417217 6.613776 2.194520 8.035622 8.319036 7.425463 7.267028 6.071031 5.088494 7.134294 4.384392 5.334815 2.991696 1.116134 2.140951 7.470054 8.467229 8.291326 7.834348 5.737326 6.602075 4.874448 9.364163 10.119594 7.367335 3.239418 3.001246 4.364756 2.550035 1.771665 0.000000 7.760997 10.402635 9.793564 5.066960 10.288040 8.486182 0.995888 2.398300 8.115335 9.107138 4.415824 8.957377 8.621266 8.582373 7.412094 6.050171 6.902109 9.185779 6.827025 8.082925 5.728301 3.278082 1.968683 8.528143 8.552469 9.548775 7.601330 6.172206 6.059911 6.192732 10.713810 10.551516 9.999758 5.785854 6.183795 4.134361 4.618242 3.607995 3.458428 0.000000 0.3203271 0.1820902 0.1217380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12766 LenP2D= 40269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.27D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1231.51980225903 -1231.16762469320 0.352177565831 -1231.85548400389 -0.687859310697 -1231.96815720333 -0.112673199435 -1232.02224290221 -0.054085698880 -1232.02864205147 -0.006399149261 -1232.02957650007 -0.000934448596 -1232.02967010259 -0.000093602527 -1232.02968948827 -0.000019385675 -1232.02968411585 0.000005372414 -1232.02968326401 0.000000851839 -1232.02968491673 -0.000001652719 -1232.02968516152 -0.000000244792 -1232.02968524645 -0.000000084929 -1232.02968525100 -0.000000004544 -1232.02968525134 -0.000000000342 -1232.02968525141 -0.000000000071 -1232.02968525137 0.000000000035 -1232.02968525 18 1.227585227392e+03 -7.126747299473e+03 2.548174318688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09846119e+00 -4.50226026e-01 -5.58634745e-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 37 38 39 40 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006859490 0.001617380 0.016072541 -0.026941752 0.007079260 -0.001293641 -0.027406036 -0.018837291 -0.004362152 0.021286718 -0.007150643 0.014545628 -0.060705360 0.023986272 -0.024733038 0.069288011 0.043173464 -0.006533974 0.026141779 -0.003483406 -0.010436127 -0.065736977 -0.028429169 0.009043806 0.015275606 0.009469825 -0.001012366 -0.005404104 -0.018688812 0.008695338 0.010050023 0.004369217 0.017435999 0.008048786 0.008962251 0.001725673 0.013881528 -0.008145713 -0.000323432 0.006093549 0.011568956 0.001382551 0.005807227 -0.009947653 -0.007407223 -0.000329963 -0.004811336 0.003532815 -0.017069344 -0.006937797 0.004873554 0.047525885 -0.020931034 0.021507173 0.012562247 0.009388281 0.005529488 -0.065087840 -0.026451203 -0.001219741 -0.000677811 -0.001582910 0.002254175 -0.004030806 0.003337805 -0.001457266 0.057103779 0.021292091 -0.002737760 0.003159501 -0.003707969 0.005375115 0.003115032 0.004022086 0.007234804 0.002454956 0.001282110 -0.012060401 0.004569182 0.000564932 -0.011844652 -0.004106026 0.003153105 -0.007164676 -0.005157073 0.000228938 -0.005693884 -0.000755650 0.011784251 -0.008609898 -0.002199985 0.000175528 0.002366274 0.004378798 0.003722223 -0.004525404 0.000752928 -0.005662963 0.002511637 0.000738786 -0.000700547 -0.006771546 -0.002099668 -0.001156840 -0.001834734 -0.002341248 -0.000680216 0.001685761 -0.002246572 0.000786413 -0.002902201 -0.005276267 0.001411141 -0.006024823 -0.004348281 -0.004634126 0.001358424 -0.003454071 0.000564101 0.001818185 0.069288011 0.017350667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.07157496413 -1232.07158480901 -0.000009844880 -1232.07158460748 0.000000201531 -1232.07158492931 -0.000000321829 -1232.07158495192 -0.000000022615 -1232.07158495965 -0.000000007726 -1232.07158495992 -0.000000000273 -1232.07158495996 -0.000000000044 -1232.07158496001 -0.000000000050 -1232.07158496 9 1.226709525095e+03 -7.081711767280e+03 2.525629517153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844786 -18.805279 -18.787951 -18.777206 -18.773697 -18.756237 -18.754620 -18.748115 -14.084410 -14.069028 -14.012025 -10.074186 -10.066382 -10.027287 -10.011434 -9.978848 -9.972125 -9.970659 -9.969134 -9.963697 -9.955874 -9.948225 -9.936694 -1.053918 -1.009522 -0.982350 -0.972419 -0.965019 -0.953059 -0.923928 -0.918920 -0.908551 -0.865311 -0.856802 -0.756214 -0.725002 -0.709231 -0.693466 -0.651227 -0.637139 -0.624108 -0.592316 -0.579152 -0.562203 -0.548065 -0.523752 -0.515289 -0.497512 -0.483926 -0.480877 -0.474342 -0.464674 -0.457857 -0.452765 -0.445346 -0.440320 -0.432206 -0.422167 -0.417742 -0.408330 -0.402193 -0.398754 -0.387160 -0.384270 -0.374528 -0.368880 -0.361705 -0.360764 -0.357853 -0.352498 -0.346951 -0.327028 -0.317478 -0.311829 -0.302466 -0.284261 -0.280251 -0.266947 -0.261745 -0.260773 -0.243038 -0.238400 -0.228151 -0.224265 -0.220092 -0.213885 -0.194803 -0.088233 -0.085023 -0.055746 0.009449 0.015980 0.031300 0.039987 0.042300 0.055205 0.059534 0.075708 0.082155 0.086449 0.091707 0.097505 0.104483 0.112058 0.113108 0.120262 0.127106 0.129960 0.133809 0.138210 0.144066 0.146241 0.153005 0.158003 0.168406 0.176653 0.179518 0.183582 0.188993 0.194763 0.202092 0.206000 0.210253 0.219577 0.224422 0.229727 0.233304 0.240827 0.245022 0.257945 0.268784 0.278242 0.279734 0.283628 0.292912 0.298762 0.308083 0.314667 0.319223 0.329369 0.335198 0.343131 0.348598 0.352248 0.355242 0.362576 0.368719 0.369683 0.375066 0.385319 0.412876 0.416844 0.424060 0.428957 0.437708 0.441453 0.445310 0.452951 0.458245 0.475716 0.484267 0.496310 0.503135 0.510129 0.518466 0.535374 0.542201 0.553845 0.580583 0.592206 0.605068 0.608175 0.615850 0.629757 0.635009 0.660954 0.675466 0.689108 0.710037 0.724661 0.736395 0.755082 0.762377 0.773135 0.781039 0.782639 0.794618 0.799232 0.809080 0.813253 0.817763 0.825892 0.829984 0.850180 0.857609 0.866753 0.880021 0.905036 0.914981 0.924122 0.929249 0.938496 0.945177 0.948330 0.962703 0.979680 0.985498 1.001625 1.016023 1.028198 1.036452 1.040824 1.052139 1.065208 1.090058 1.108243 1.119216 1.125814 1.135793 1.148168 1.170906 1.180896 1.186747 1.211544 1.217333 1.275441 1.279991 1.311133 1.338016 1.375060 1.468541 1.499091 1.531442 1.553509 1.658583 1.663203 1.688777 1.709978 1.753547 1.791198 1.819558 22.303209 22.353159 22.394149 22.432190 22.501724 22.535621 22.551619 22.561402 22.601260 22.620854 22.630046 22.717989 31.439091 31.469377 31.480539 41.415653 41.488455 41.507984 41.525581 41.535854 41.548781 41.558915 41.560172 29.115942 29.117142 29.116582 29.117827 29.117698 29.117769 29.117504 29.118126 22.043819 22.043611 22.048951 15.957888 15.958297 15.956789 15.958880 15.958295 15.953578 15.957216 15.958470 15.957697 15.959388 15.958262 15.953516 2.515189 2.198040 2.312270 2.851080 2.535198 2.502901 2.608980 2.527324 2.347162 2.205304 1.797513 1.707692 1.762709 1.711677 1.840532 1.722310 1.765373 1.698035 1.809787 1.773274 1.677863 1.561591 1.552244 1.492661 1.419759 1.415404 1.891934 1.683325 1.497610 1.441334 1.399768 1.462555 1.646000 1.812723 1.442308 1.798524 1.899801 1.576062 1.909705 1.483919 1.558227 1.893898 1.741356 1.586874 1.882110 1.858596 1.716282 1.524885 1.761560 2.029631 2.404162 2.227902 2.232715 2.080776 2.426172 2.340058 2.223988 2.222586 2.336668 2.217904 2.169713 2.154557 2.145781 1.797676 1.978984 2.141126 2.228477 1.637833 2.100760 1.794094 2.052411 1.715910 1.725948 1.585712 1.426919 1.708519 1.427983 1.813513 1.486541 1.950548 1.854337 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85929 0.94864 0.92181 1.32635 0.94041 1.14165 0.45839 0.16075 0.35646 1.13228 0.85954 0.93756 0.91254 1.07128 1.04882 1.33620 0.36400 0.28765 0.52091 1.13233 0.85946 0.94395 0.91646 0.97649 1.17993 1.28886 0.24070 0.41127 0.49180 1.13229 0.85953 0.93706 0.92571 1.00894 1.33799 1.10491 0.22930 0.52849 0.41654 1.13247 0.85927 0.96329 0.87283 1.04023 1.26487 1.08821 0.25322 0.44043 0.39907 1.13253 0.85917 0.97397 0.86007 1.16345 1.15123 1.05898 0.34489 0.31844 0.38671 1.13236 0.85937 0.95561 0.88616 1.13642 1.05861 1.25246 0.35938 0.26465 0.49426 1.13250 0.85923 0.97014 0.86058 1.12062 1.22899 1.03884 0.29900 0.39107 0.37221 1.15921 0.83096 0.82971 0.69799 0.98699 0.98321 1.11815 0.07012 0.10402 0.39074 1.15921 0.83104 0.83198 0.73303 0.97726 1.00569 1.13075 0.05764 0.23475 0.43790 1.15928 0.83112 0.82887 0.73141 1.07686 1.01977 0.96889 0.31190 0.24641 0.14169 1.17443 0.81405 0.74207 0.55528 0.79363 0.86888 0.88993 0.12661 0.08884 0.13492 1.17442 0.81405 0.74105 0.57401 0.76590 0.87182 0.91907 0.01253 0.08964 0.17387 1.17450 0.81396 0.75293 0.56310 0.83767 0.77047 0.90982 0.13773 0.03413 0.10039 1.17450 0.81390 0.75238 0.54808 0.90320 0.82585 0.80671 0.02885 0.11951 0.08939 1.17439 0.81425 0.74034 0.62007 0.81602 0.94743 0.82866 0.08055 0.21179 0.11475 1.17442 0.81388 0.76526 0.54487 0.82670 1.00278 0.74888 -0.01985 0.16775 0.17626 1.17442 0.81438 0.79165 0.13424 0.86497 0.84533 0.80422 0.01924 0.16858 0.14296 1.17427 0.81403 0.74145 0.44700 0.90475 0.88301 0.83758 -0.11592 -0.12135 0.24803 1.17454 0.81396 0.78789 0.26589 0.80975 0.91540 0.76452 0.10157 0.13365 0.17518 1.17428 0.81421 0.72714 0.69432 0.89259 0.84790 0.90734 0.13180 0.10739 0.18001 1.17425 0.81429 0.73364 0.64139 0.88369 0.83839 0.94414 0.11715 0.07709 0.19818 1.17473 0.81393 0.81643 0.23300 0.78340 0.90122 0.72193 0.05180 0.12000 0.15707 0.51481 0.24776 0.51523 0.26184 0.51056 0.19789 0.51178 0.20143 0.51642 0.30495 0.51244 0.27362 0.49007 0.14439 0.45874 0.14616 0.46899 0.15621 0.48073 0.15624 0.51229 0.25890 0.50914 0.23874 0.46185 0.13274 0.50208 0.22898 0.50445 0.23421 0.50539 0.25189 0.46969 0.13898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.246156 -0.470777 -0.441238 -0.480748 -0.313882 -0.249455 -0.399278 -0.273171 -0.171103 -0.399250 -0.316196 -0.188656 -0.136357 -0.094715 -0.062348 -0.348258 -0.200926 0.240016 0.187149 0.057656 -0.476982 -0.422208 0.226482 0.237429 0.222927 0.291549 0.286785 0.178632 0.213944 0.365540 0.395098 0.374800 0.363033 0.228818 0.252114 0.405408 0.268941 0.261339 0.242718 0.391326 0.00000 2.01606119e+00 -6.94015659e-01 -7.73853440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1243 -1.7640 -1.9669 5.7653 -135.0560 -143.3286 -133.4574 -22.9392 1.1908 5.9743 2.2247 -6.0479 3.8233 -22.9392 1.1908 5.9743 151.0837 -27.1116 -46.2843 42.4166 -34.0666 -3.3397 24.2301 21.2301 -34.9788 -10.5539 -6245.7126 -3673.7194 -490.0567 -163.2472 -443.3580 -239.3528 -70.1714 -345.3453 -39.9777 -1600.0903 -1119.7153 -710.3705 21.5745 -128.1148 94.2021 0 -1232.071585 5.416E-9 4.41E-5 1.6540018,-4.4964977,2.8424959,-17.0547693,0.8853067,4.4417679 C01 [X(C12H17N3O8)] 2.0160612 -0.6940157 -0.7738534 @ -0.000004905 -0.000058785 -0.000053403 0.000031963 0.000185881 0.000041597 -0.000038891 -0.000003560 0.000091413 0.000061555 0.000000718 -0.000037777 -0.000025741 -0.000022961 0.000005152 0.000025748 -0.000004179 -0.000032520 0.000016348 0.000006487 -0.000013388 -0.000002307 0.000051347 -0.000021349 -0.000074243 -0.000051170 -0.000010257 0.000071822 -0.000010466 0.000018232 -0.000030463 -0.000087871 -0.000047991 -0.000031098 0.000017024 0.000031836 0.000105778 -0.000068790 -0.000067215 0.000064125 0.000117724 0.000008201 -0.000019205 0.000055454 0.000079029 0.000013962 -0.000053767 -0.000016734 0.000058688 0.000018826 -0.000014211 -0.000021056 0.000010098 -0.000053052 -0.000042782 -0.000038183 0.000019500 -0.000052435 0.000035447 0.000049060 0.000007181 0.000093037 0.000008509 0.000046524 0.000023806 0.000011704 -0.000061415 -0.000073970 0.000080558 -0.000005728 -0.000017903 0.000023342 0.000008862 0.000030235 -0.000012683 -0.000016006 0.000003915 -0.000036863 -0.000012921 -0.000015947 -0.000010717 -0.000011207 -0.000000643 0.000017479 0.000015810 0.000013043 0.000010140 -0.000007080 -0.000002895 0.000021051 -0.000038448 -0.000180614 -0.000028241 0.000010839 0.000016301 -0.000025139 -0.000022024 -0.000000372 -0.000008234 -0.000007531 -0.000002126 -0.000010420 -0.000012560 -0.000014397 -0.000000612 -0.000013719 -0.000006817 0.000006734 0.000002085 0.000029414 -0.000021756 0.000009865 -0.000002357 -0.000003017 -0.000005316 -0.000003898 -0.000001160 0.000005927 0.000012914 0.000003202 314.1436999999998 AuxInfo=1/0/N:21,22,17,16,19,15,23,13,12,20,14,18,11,10,9,4,7,8,3,2,6,5,1/CRV:3.3,5.3,7.3,10.3,12.3,18.1,21.1,22.1/rA:40OOOOO1O1OO1NNNCCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s6s10s19;s11s19;s11;s7s8s22;s12;s13;s14;s15;s16;s16;s17;s2;s3;s10;s21;s21;s4;s11;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000194306 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H17N3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1436999999998 0 1 AuxInfo=1/0/N:21,22,17,16,19,15,23,13,12,20,14,18,11,10,9,4,7,8,3,2,6,5,1/CRV:3.3,5.3,7.3,10.3,12.3,18.1,21.1,22.1/rA:40OOOOO1O1OO1NNNCCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s6s10s19;s11s19;s11;s7s8s22;s12;s13;s14;s15;s16;s16;s17;s2;s3;s10;s21;s21;s4;s11;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21396.inp" -scrdir="/scratch/" chk=000194306-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 000194306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000081 0.127279 0.027058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.316020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2097.3011771758 264 620 264 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1436999999998 AuxInfo=1/0/N:21,22,17,16,19,15,23,13,12,20,14,18,11,10,9,4,7,8,3,2,6,5,1/CRV:3.3,5.3,7.3,10.3,12.3,18.1,21.1,22.1/rA:40OOOOO1O1OO1NNNCCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s6s10s19;s11s19;s11;s7s8s22;s12;s13;s14;s15;s16;s16;s17;s2;s3;s10;s21;s21;s4;s11;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560522 0.000000 3.034453 2.651668 0.000000 2.792788 5.691493 4.853649 0.000000 4.152170 2.841547 5.082072 6.151823 0.000000 6.306479 7.058537 8.635126 6.638684 4.683940 0.000000 7.490495 10.133857 9.734135 4.945093 9.765222 7.643545 0.000000 5.486646 8.005121 7.484631 2.825338 8.026174 6.951140 2.311850 0.000000 2.411742 3.464932 4.580495 3.973748 2.344894 4.109999 7.605937 5.872798 0.000000 4.756949 4.846301 6.669365 5.919652 2.349602 2.336469 8.421604 7.106373 2.351030 0.000000 4.979042 7.215943 7.548843 3.512178 6.271494 4.174838 3.672369 2.843550 4.243655 4.755055 0.000000 2.430016 1.450121 2.469417 4.269687 2.965985 6.344470 8.696643 6.560088 2.537056 4.356000 5.888086 0.000000 2.401390 2.451189 1.453944 3.800235 4.497541 7.550495 8.524832 6.263904 3.658253 5.742297 6.274010 1.555452 0.000000 1.434645 2.505911 3.131113 3.824698 2.740192 5.620126 8.220302 6.247984 1.512476 3.718522 5.237679 1.563995 2.446442 0.000000 1.500189 3.652759 2.448655 2.412050 4.976457 7.188697 7.313564 5.103097 3.404414 5.692814 5.289107 2.422681 1.541972 2.390987 0.000000 2.508869 4.598683 3.793480 1.451369 5.529601 6.818887 5.982796 3.706954 3.693610 5.725194 4.255515 3.199547 2.573080 3.261035 1.539497 0.000000 2.752508 4.713739 5.414264 3.297263 3.614683 3.653680 6.328037 4.780041 1.389613 2.731189 2.930285 3.560972 4.348014 2.542178 3.647707 3.471785 0.000000 3.684502 3.516293 5.331372 5.319742 1.274783 3.648623 8.612216 6.994193 1.404066 1.392263 5.059262 3.078474 4.509588 2.462430 4.613643 4.920824 2.450227 0.000000 4.129237 5.784345 6.748758 4.241756 4.152485 2.442920 6.103532 4.976759 2.423864 2.430040 2.457929 4.727219 5.629283 3.818731 4.970992 4.565931 1.380506 2.879193 0.000000 5.055036 5.907743 7.383402 5.587464 3.695143 1.266364 7.317626 6.294430 2.847087 1.436549 3.669214 5.133126 6.319749 4.358829 5.957822 5.691709 2.461138 2.534551 1.464777 0.000000 5.043231 7.137955 7.801495 4.346245 5.668046 2.980558 4.901086 4.266851 3.815099 3.836879 1.482724 5.956397 6.626212 5.063608 5.730762 5.027639 2.523953 4.396132 1.518306 2.573836 0.000000 6.047794 8.554884 8.626833 4.109960 7.713241 5.288333 2.401756 2.491712 5.623291 6.152624 1.458143 7.181874 7.381213 6.515124 6.250203 5.102606 4.273600 6.493704 3.801525 4.972645 2.507976 0.000000 6.170003 8.756728 8.450995 3.709262 8.396685 6.591834 1.389928 1.253955 6.234632 7.146843 2.461588 7.323155 7.216546 6.845849 6.032734 4.714676 4.983551 7.261075 4.859244 6.127351 3.812704 1.524409 0.000000 3.053762 2.119331 3.392141 4.254661 2.984943 5.818856 8.241710 6.151386 2.538785 3.992479 5.385108 1.108680 2.204339 2.203913 2.906897 3.141542 3.383228 2.926869 4.349435 4.680188 5.534603 6.712235 6.875323 0.000000 3.361387 2.978870 2.113914 4.097282 5.134398 8.011120 8.537268 6.238305 4.391226 6.302802 6.533694 2.214303 1.109265 3.389581 2.213322 2.689266 4.974777 5.158003 6.155575 6.833038 7.063898 7.587664 7.275548 2.418609 0.000000 2.084663 2.541296 3.319163 4.761013 2.612581 6.002723 9.161053 7.252441 2.120495 3.958399 6.113873 2.213387 3.095070 1.104928 3.197249 4.279509 3.266593 2.658843 4.437278 4.782258 5.747907 7.384042 7.799931 3.026082 4.119331 0.000000 2.078125 4.400070 2.542295 2.714209 5.902583 8.123084 7.599693 5.434887 4.335796 6.669137 5.975660 3.354716 2.202496 3.226797 1.100398 2.186581 4.502395 5.576904 5.829000 6.894540 6.467551 6.771387 6.411262 3.958331 2.792476 3.819903 0.000000 2.861179 4.296397 4.149122 2.130400 4.933968 6.063150 5.999627 3.786433 3.239987 4.992787 3.843622 2.887322 2.739112 3.132507 2.194310 1.115566 3.055897 4.293045 4.000654 4.977726 4.572001 4.879632 4.675908 2.465807 2.730867 4.230354 3.108951 0.000000 3.447999 5.129038 3.997201 2.132747 6.413909 7.786300 6.165584 3.861437 4.740982 6.719379 5.004327 3.841535 2.887653 4.199682 2.158460 1.112817 4.557503 5.901167 5.589092 6.695275 5.949251 5.682501 5.022873 3.747960 2.623724 5.182908 2.471560 1.798449 0.000000 2.299389 5.001511 5.138629 2.289468 4.452738 4.600492 5.709705 4.032359 2.110493 3.827073 2.757214 3.698056 4.082893 2.685856 3.045649 2.753538 1.099035 3.403916 2.176892 3.479438 2.776472 3.905183 4.364494 3.644113 4.701395 3.504494 3.757554 2.642906 3.839738 0.000000 3.913438 1.000844 3.566787 6.126113 1.990896 6.481739 10.358111 8.335011 3.224688 4.190703 7.202205 1.979417 3.298507 2.613429 4.300348 5.157524 4.573854 2.906870 5.494211 5.393156 6.936522 8.599811 8.969669 2.411355 3.862589 2.463137 5.113467 4.732639 5.811772 5.064900 0.000000 3.509727 2.019907 0.997665 5.602957 4.642443 8.609034 10.435673 8.200428 4.618964 6.496169 8.000049 2.400788 1.983196 3.203093 3.203899 4.510657 5.652782 5.120089 6.934269 7.380130 8.120219 9.173835 9.115731 3.360921 2.585007 3.175151 3.461367 4.675778 4.792003 5.562079 2.916267 0.000000 5.667898 5.268946 7.346753 6.923695 2.554445 2.522029 9.291530 8.042549 3.274634 1.025375 5.631207 5.013952 6.484361 4.520152 6.587280 6.659893 3.756507 2.063214 3.356147 2.103017 4.660341 7.003511 8.046497 4.627416 7.007965 4.626326 7.575243 5.879344 7.620779 4.852032 4.484650 7.060266 0.000000 5.153465 7.632483 8.086403 4.491444 6.183292 3.617340 4.946387 4.519056 4.228744 4.441066 2.099752 6.452460 7.027870 5.357816 5.976720 5.400128 2.920394 4.920431 2.170133 3.237723 1.108594 2.666114 3.974614 6.194734 7.572448 5.929454 6.572117 5.150851 6.346820 2.964915 7.445181 8.450810 5.273741 0.000000 6.058809 7.849758 8.743109 5.399484 6.110639 2.488501 5.283249 4.993740 4.560469 4.006995 2.188309 6.750093 7.539729 5.927447 6.747919 6.009539 3.408819 4.860936 2.141158 2.590097 1.112488 2.930063 4.368269 6.230920 7.930506 6.566632 7.531371 5.443305 6.894935 3.832365 7.553412 8.997526 4.645846 1.783740 0.000000 3.697863 6.396104 5.729045 1.001241 6.665684 6.547576 4.009456 1.833257 4.472747 6.145454 2.955210 4.949054 4.573085 4.578301 3.307689 2.041547 3.586843 5.738521 4.249218 5.620827 4.059853 3.349845 2.770729 4.736900 4.713660 5.563885 3.658155 2.394263 2.485994 2.663247 6.784801 6.456838 7.136358 4.278548 5.036701 0.000000 5.150545 6.946582 7.434015 3.700850 6.094170 4.170560 3.963662 2.929628 4.259245 4.651169 1.026626 5.642961 6.070526 5.252041 5.276788 4.127223 3.126685 4.951685 2.684774 3.679608 2.101439 2.092116 2.757600 4.976376 6.185171 6.203975 6.067232 3.498918 4.779312 3.097283 6.945947 7.843716 5.467713 2.981946 2.554165 3.099130 0.000000 6.139377 8.936660 8.897426 4.348273 8.015024 5.541891 2.733721 3.087792 5.852325 6.438704 2.100147 7.577877 7.758342 6.712745 6.509542 5.529095 4.466483 6.773815 4.019546 5.233122 2.661734 1.108917 2.128972 7.244373 8.090672 7.478581 6.921921 5.462089 6.179035 4.029202 8.960913 9.462631 7.307351 2.340634 3.140594 3.726731 2.988328 0.000000 7.069566 9.375373 9.609637 5.169982 8.363269 5.400957 2.498912 3.255843 6.417218 6.613777 2.194521 8.035622 8.319036 7.425464 7.267028 6.071031 5.088495 7.134294 4.384393 5.334815 2.991696 1.116134 2.140951 7.470054 8.467230 8.291326 7.834347 5.737326 6.602075 4.874448 9.364163 10.119594 7.367335 3.239419 3.001247 4.364757 2.550035 1.771665 0.000000 7.760997 10.402635 9.793565 5.066960 10.288040 8.486182 0.995888 2.398300 8.115336 9.107139 4.415825 8.957377 8.621266 8.582374 7.412094 6.050171 6.902109 9.185779 6.827026 8.082925 5.728301 3.278082 1.968683 8.528143 8.552469 9.548775 7.601330 6.172206 6.059911 6.192731 10.713810 10.551515 9.999758 5.785854 6.183796 4.134362 4.618242 3.607995 3.458428 0.000000 C12H17N3O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1436999999998 AuxInfo=1/0/N:21,22,17,16,19,15,23,13,12,20,14,18,11,10,9,4,7,8,3,2,6,5,1/CRV:3.3,5.3,7.3,10.3,12.3,18.1,21.1,22.1/rA:40OOOOO1O1OO1NNNCCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s6s10s19;s11s19;s11;s7s8s22;s12;s13;s14;s15;s16;s16;s17;s2;s3;s10;s21;s21;s4;s11;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203271 0.1820902 0.1217380 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12766 LenP2D= 40269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.27D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1231.55677502160 -1231.65517963536 -0.098404613760 -1231.80138280672 -0.146203171364 -1230.54607900202 1.255303804706 -1231.97336184907 -1.427282847054 -1232.03915557916 -0.065793730089 -1232.06482049394 -0.025664914778 -1232.07049889392 -0.005678399978 -1232.07150772958 -0.001008835665 -1232.07153022710 -0.000022497522 -1232.07153513492 -0.000004907820 -1232.07158667727 -0.000051542346 -1232.07158610569 0.000000571583 -1232.07158715200 -0.000001046310 -1232.07158720927 -0.000000057275 -1232.07158726496 -0.000000055688 -1232.07158726719 -0.000000002230 -1232.07158726741 -0.000000000222 -1232.07158726739 0.000000000025 -1232.07158726748 -0.000000000090 -1232.07158727 20 1.226709462207e+03 -7.081711436129e+03 2.525629209479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134239. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.65D+02 6.06D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.04D+02 3.05D+00. 120 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.87D-01 7.94D-02. 120 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.62D-04 1.27D-03. 97 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.93D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.19D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.52D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.888 11.324 198.249 4.987 -2.979 108.243 401.105 55.129 351.975 12.283 -21.516 193.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4280.300S 2017-10-21T07:19:34.000+02:00 -18.84479 -18.80528 -18.78797 -18.77720 -18.77370 -18.75625 -18.75462 -18.74812 -14.08440 -14.06902 -14.01202 -10.07419 -10.06638 -10.02729 -10.01143 -9.97885 -9.97214 -9.97066 -9.96914 -9.96370 -9.95588 -9.94822 -9.93670 -1.05392 -1.00952 -0.98236 -0.97242 -0.96502 -0.95306 -0.92393 -0.91892 -0.90855 -0.86531 -0.85680 -0.75622 -0.72500 -0.70923 -0.69347 -0.65123 -0.63714 -0.62411 -0.59232 -0.57915 -0.56220 -0.54807 -0.52375 -0.51529 -0.49751 -0.48393 -0.48088 -0.47434 -0.46468 -0.45786 -0.45277 -0.44535 -0.44032 -0.43221 -0.42217 -0.41774 -0.40833 -0.40220 -0.39876 -0.38716 -0.38427 -0.37453 -0.36888 -0.36171 -0.36077 -0.35786 -0.35250 -0.34695 -0.32703 -0.31748 -0.31183 -0.30247 -0.28426 -0.28026 -0.26695 -0.26174 -0.26077 -0.24304 -0.23840 -0.22815 -0.22427 -0.22010 -0.21389 -0.19480 -0.08824 -0.08503 -0.05574 0.00944 0.01599 0.03130 0.03998 0.04229 0.05518 0.05954 0.07570 0.08215 0.08645 0.09171 0.09751 0.10448 0.11206 0.11311 0.12026 0.12711 0.12996 0.13380 0.13820 0.14406 0.14624 0.15300 0.15800 0.16840 0.17665 0.17950 0.18358 0.18898 0.19475 0.20208 0.20600 0.21024 0.21957 0.22436 0.22973 0.23331 0.24082 0.24504 0.25791 0.26872 0.27821 0.27972 0.28364 0.29290 0.29876 0.30803 0.31465 0.31921 0.32932 0.33518 0.34312 0.34857 0.35223 0.35524 0.36257 0.36872 0.36968 0.37503 0.38532 0.41286 0.41683 0.42406 0.42892 0.43769 0.44144 0.44531 0.45295 0.45824 0.47571 0.48427 0.49630 0.50311 0.51012 0.51846 0.53538 0.54221 0.55384 0.58058 0.59222 0.60509 0.60817 0.61584 0.62975 0.63499 0.66096 0.67549 0.68912 0.71002 0.72466 0.73639 0.75506 0.76236 0.77314 0.78103 0.78262 0.79462 0.79922 0.80908 0.81325 0.81776 0.82590 0.82999 0.85018 0.85759 0.86675 0.88003 0.90504 0.91497 0.92413 0.92925 0.93850 0.94518 0.94832 0.96272 0.97967 0.98549 1.00162 1.01603 1.02818 1.03646 1.04081 1.05215 1.06519 1.09007 1.10825 1.11922 1.12580 1.13578 1.14816 1.17088 1.18090 1.18675 1.21151 1.21731 1.27540 1.28000 1.31111 1.33801 1.37506 1.46854 1.49906 1.53144 1.55351 1.65860 1.66323 1.68879 1.70998 1.75354 1.79120 1.81955 22.30320 22.35316 22.39415 22.43219 22.50172 22.53562 22.55162 22.56140 22.60126 22.62085 22.63004 22.71798 31.43909 31.46938 31.48055 41.41565 41.48845 41.50798 41.52558 41.53585 41.54878 41.55890 41.56016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.246128 -0.470766 -0.441199 -0.480729 -0.313919 -0.249443 -0.399285 -0.273178 -0.171087 -0.399232 -0.316163 -0.188422 -0.136602 -0.094963 -0.062137 -0.348286 -0.201148 0.240070 0.187183 0.057555 -0.477012 -0.422253 0.226509 0.237368 0.222984 0.291646 0.286796 0.178604 0.213955 0.365637 0.395094 0.374821 0.363034 0.228833 0.252126 0.405395 0.268918 0.261352 0.242732 0.391339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O N N N C C C C C C C C C C C C -0.246128 -0.075672 -0.066378 -0.075334 -0.313919 -0.249443 -0.007946 -0.273178 -0.171087 -0.036198 -0.047245 0.048947 0.086382 0.196683 0.224659 0.044274 0.164488 0.240070 0.187183 0.057555 0.003948 0.081831 0.226509 0.00000 2.02231404e+00 -2.96916396e-01 -9.84362663e-01 2.29887566e+02 1.13240734e+01 1.98248583e+02 4.98678870e+00 -2.97925588e+00 1.08242807e+02 -6.0409 -0.7372 0.0004 0.0008 0.0010 2.8910 25.4367 47.1571 51.1951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2584 47.1399 51.1845 68.8551 71.8869 86.9228 93.3337 97.7878 116.3978 124.2721 145.0173 159.9317 183.7158 201.8848 213.7872 225.8885 251.2822 270.2745 295.1354 316.4615 327.4993 345.0094 376.4658 386.3062 403.3825 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