Gaussian 09 GINC-KIMIK2032 CBGUSER 000201817 EM64L-G09RevD.01 8-Nov-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 184.15249999999997 1 1 AuxInfo=1/0/N:9,8,13,15,6,7,12,10,14,3,4,5,11,2,1/E:(5,6)(10,11)/CRV:3.3,4.3,7.3,9.3,13.3,14.2,15.4/rA:36N4N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25258.inp" -scrdir="/scratch/" chk=000201817.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 000201817 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 3 4 5 9 11 14 6 16 17 7 18 19 10 20 21 8 22 23 8 24 25 26 27 28 29 30 11 31 32 12 13 33 15 34 15 35 36 1.5381 1.5328 1.5394 1.5127 1.3633 1.3604 1.531 1.117 1.1132 1.5283 1.1138 1.1214 1.5316 1.1149 1.1218 1.5302 1.1136 1.1089 1.5302 1.1086 1.114 1.1109 1.1096 1.1077 1.1063 1.1044 1.5117 1.1179 1.1134 1.4063 1.3987 1.0889 1.3979 1.0934 1.4029 1.0979 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 11 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 10 10 20 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 1 1 1 28 28 29 5 5 5 11 11 31 2 2 10 11 11 13 12 12 15 2 2 15 13 13 14 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 9 5 9 9 14 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 10 12 12 13 33 33 15 34 34 15 35 35 14 36 36 109.4199 107.3552 109.7141 110.5819 110.4595 109.2534 118.2299 112.3351 108.2671 109.3789 109.4237 110.3162 106.9533 112.3998 109.429 108.2325 110.8601 110.4242 105.2141 114.7825 108.1224 108.2352 109.4346 109.5448 106.3809 111.5726 108.701 111.1839 109.906 110.4882 104.7518 111.8168 111.3144 108.4904 110.476 109.808 104.6678 111.03 109.9453 110.3967 109.9888 110.3268 104.988 111.3768 111.397 111.7795 107.0576 107.3275 107.6604 114.9041 108.0292 112.163 108.4366 108.4852 104.2232 117.8014 122.3541 119.8413 118.6496 121.2212 120.1287 119.5039 120.1523 120.3437 122.6127 115.9818 121.4055 118.6477 120.8278 120.5244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 5 5 5 14 14 11 11 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 31 31 32 32 2 2 10 10 11 11 33 33 12 12 34 34 2 2 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 28 29 30 28 29 30 28 29 30 10 12 15 35 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 11 31 32 11 31 32 11 31 32 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 2 12 2 12 2 12 13 33 13 33 15 34 15 34 14 36 14 36 13 36 13 36 55.1997 -65.7453 178.0479 175.2467 54.3017 -61.905 -66.135 172.92 56.7133 -55.0786 -178.7056 67.1415 -173.1285 63.2444 -50.9085 65.8044 -57.8227 -171.9756 -179.7314 57.8083 -57.0427 -60.4266 177.1131 62.2621 61.3534 -61.1069 -175.9579 61.5276 -179.02 -58.5266 -59.1798 60.2725 -179.2341 178.9663 -61.5814 58.912 -179.9096 -0.5629 0.3757 -179.5959 -55.575 -176.9318 68.2655 64.7028 -56.654 -171.4567 -177.8939 60.7493 -54.0534 55.4709 -68.6304 176.7193 178.2966 54.1952 -60.455 -65.4991 170.3995 55.7493 102.2911 -136.5245 -22.2202 -135.9597 -14.7753 99.529 -19.6896 101.4948 -144.2009 53.9131 175.8589 -68.7716 174.5676 -63.4866 51.883 -70.3195 51.6264 166.9959 -53.8921 -175.8126 68.8329 70.6779 -51.2426 -166.5971 -174.3749 63.7046 -51.6499 -25.8055 154.8307 -146.7672 33.869 100.6183 -78.7455 0.3807 -179.8696 179.7145 -0.5358 0.0009 179.8622 -179.7517 0.1096 -0.1761 179.7258 179.9628 -0.1352 -0.0118 -179.914 179.9584 0.0561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 8161 LenP2D= 27170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.68D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00065 0.00394 0.00491 0.00511 0.00673 0.01006 0.01576 0.01761 0.02022 0.02066 0.02096 0.02104 0.02113 0.02171 0.02188 0.02519 0.03510 0.03752 0.03948 0.04085 0.04320 0.04444 0.04634 0.04697 0.04814 0.04937 0.05305 0.05388 0.05565 0.05684 0.05779 0.05839 0.06389 0.06852 0.07900 0.08015 0.08153 0.08299 0.08372 0.08530 0.08930 0.09335 0.09759 0.12002 0.12130 0.12896 0.13569 0.13658 0.15277 0.15752 0.15970 0.16000 0.16001 0.16038 0.16087 0.16418 0.16602 0.20685 0.21453 0.21997 0.22406 0.23767 0.24211 0.24803 0.26889 0.27731 0.28148 0.28547 0.29209 0.29521 0.30419 0.30864 0.30937 0.31613 0.31697 0.31856 0.31914 0.32135 0.32189 0.32218 0.32241 0.32288 0.32485 0.32593 0.32678 0.32785 0.32993 0.33181 0.33261 0.33760 0.33980 0.34426 0.34730 0.35074 0.39496 0.41590 0.43898 0.45260 0.45824 0.51269 0.51684 RFO step: Lambda=-1.05733239D-08. 1 2 0.00104504 0.00000081 0.00000034 0.00000005 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 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 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 2.93325 2.92748 2.93798 2.87565 2.58197 2.58345 2.90208 2.08687 2.08649 2.90570 2.08409 2.08544 2.90788 2.08512 2.08523 2.92024 2.08924 2.09049 2.91980 2.09147 2.08919 2.08529 2.09350 2.07372 2.07808 2.08083 2.89973 2.09256 2.09267 2.67678 2.66738 2.07030 2.67349 2.06814 2.66628 2.06939 2.06644 1.90041 1.85871 1.92058 1.93081 1.93783 1.91385 2.06725 1.97827 1.84062 1.86110 1.92247 1.95994 1.89564 1.97270 1.86267 1.83669 1.94741 1.95712 1.88019 2.03354 1.83029 1.84798 1.94294 1.88647 1.91889 1.94159 1.86722 1.94196 1.92694 1.93411 1.84869 1.95569 1.94039 1.86252 1.92791 1.92530 1.84791 1.93140 1.92166 1.91125 1.92189 1.91303 1.86338 1.91961 1.90890 1.90113 1.90631 1.91253 1.91532 1.99866 1.86687 1.96579 1.88088 1.91725 1.82311 2.05581 2.13126 2.09545 2.07783 2.10062 2.10467 2.07744 2.10104 2.10468 2.14628 2.02538 2.11152 2.06624 2.11797 2.09897 0.94991 -1.15450 3.11536 3.03236 0.92795 -1.08538 -1.17772 3.00106 0.98772 -0.93473 -3.08188 1.20659 -2.97166 1.16437 -0.83034 1.18240 -0.96475 -2.95946 -2.99499 1.13161 -0.89753 -0.93244 -3.08903 1.16501 1.21070 -0.94590 -2.97503 1.07102 -3.11863 -1.02533 -1.03424 1.05930 -3.13058 3.10998 -1.07966 1.01364 3.09196 -0.01077 0.00432 -3.13380 -0.97811 -3.08395 1.18763 1.07930 -1.02654 -3.03815 -3.08869 1.08866 -0.92295 0.96012 -1.20676 3.06924 3.05952 0.89264 -1.11455 -1.11261 3.00369 0.99650 1.67749 -2.52311 -0.52991 -2.50836 -0.42578 1.56742 -0.39924 1.68334 -2.60665 0.94736 3.07608 -1.16337 3.01768 -1.13679 0.90695 -1.22282 0.90590 2.94964 -0.94357 -3.07215 1.16611 1.23026 -0.89833 -2.94325 -3.01595 1.13865 -0.90627 -0.01185 3.09170 -2.08657 1.01699 2.22042 -0.95920 0.00773 3.13759 -3.09414 0.03573 0.00191 3.13695 -3.12793 0.00712 -0.00791 3.13318 3.14024 -0.00186 0.00500 -3.13610 -3.14024 0.00186 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00014 -0.00014 -0.00007 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00005 0.00007 0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 -0.00003 -0.00007 -0.00002 0.00005 0.00004 0.00003 0.00006 0.00002 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0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00006 -0.00013 -0.00001 -0.00005 0.00010 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00011 -0.00011 -0.00010 -0.00008 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 -0.00011 -0.00012 -0.00011 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00006 0.00001 0.00003 -0.00008 -0.00001 0.00002 -0.00013 -0.00006 -0.00004 -0.00030 -0.00032 -0.00030 -0.00023 -0.00025 -0.00023 -0.00023 -0.00025 -0.00023 -0.00007 -0.00011 0.00004 0.00011 0.00020 0.00018 0.00020 0.00019 0.00017 0.00020 0.00016 0.00015 0.00017 0.00024 0.00021 0.00019 0.00018 0.00015 0.00013 0.00025 0.00022 0.00020 -0.00059 -0.00071 -0.00077 -0.00060 -0.00072 -0.00078 -0.00072 -0.00084 -0.00090 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00006 -0.00010 -0.00010 -0.00009 -0.00012 -0.00011 -0.00014 -0.00010 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 0.00093 0.00097 0.00110 0.00114 0.00105 0.00109 0.00012 0.00007 0.00008 0.00003 -0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00007 0.00005 0.00019 -0.00016 -0.00004 -0.00007 0.00003 0.00001 -0.00001 0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00003 0.00000 -0.00011 0.00010 -0.00001 0.00008 -0.00004 -0.00002 0.00004 -0.00004 -0.00002 -0.00007 -0.00013 -0.00003 0.00011 0.00007 0.00004 0.00012 0.00003 0.00013 -0.00012 -0.00006 -0.00009 0.00008 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00006 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 0.00002 -0.00007 -0.00002 -0.00001 0.00008 -0.00018 0.00005 -0.00014 0.00011 0.00006 0.00000 0.00004 -0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00014 -0.00021 -0.00015 -0.00014 -0.00021 -0.00016 0.00002 -0.00005 0.00001 -0.00014 -0.00014 -0.00012 -0.00017 -0.00018 -0.00015 -0.00022 -0.00022 -0.00019 -0.00044 -0.00038 -0.00035 -0.00048 -0.00041 -0.00038 -0.00056 -0.00049 -0.00046 -0.00129 -0.00133 -0.00130 -0.00117 -0.00120 -0.00117 -0.00115 -0.00119 -0.00116 -0.00015 -0.00009 0.00001 0.00009 0.00027 0.00026 0.00030 0.00030 0.00028 0.00033 0.00027 0.00026 0.00030 0.00029 0.00023 0.00024 0.00015 0.00009 0.00010 0.00032 0.00027 0.00027 -0.00096 -0.00121 -0.00122 -0.00093 -0.00119 -0.00120 -0.00116 -0.00141 -0.00142 -0.00018 -0.00018 -0.00019 -0.00016 -0.00017 -0.00018 -0.00020 -0.00020 -0.00022 -0.00012 -0.00010 -0.00012 -0.00010 -0.00007 -0.00009 -0.00007 -0.00004 -0.00006 0.00186 0.00180 0.00214 0.00208 0.00209 0.00203 0.00011 0.00008 0.00017 0.00014 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00003 -0.00005 -0.00006 2.93330 2.92767 2.93782 2.87561 2.58190 2.58347 2.90209 2.08686 2.08649 2.90562 2.08408 2.08543 2.90787 2.08513 2.08524 2.92024 2.08924 2.09048 2.91979 2.09147 2.08920 2.08528 2.09350 2.07372 2.07807 2.08084 2.89974 2.09257 2.09263 2.67682 2.66737 2.07031 2.67352 2.06814 2.66628 2.06939 2.06644 1.90036 1.85876 1.92061 1.93080 1.93772 1.91395 2.06724 1.97834 1.84058 1.86108 1.92251 1.95990 1.89562 1.97263 1.86254 1.83666 1.94752 1.95719 1.88023 2.03365 1.83031 1.84811 1.94282 1.88642 1.91881 1.94167 1.86720 1.94194 1.92692 1.93410 1.84868 1.95566 1.94039 1.86249 1.92797 1.92529 1.84792 1.93141 1.92163 1.91125 1.92189 1.91304 1.86339 1.91963 1.90895 1.90115 1.90625 1.91251 1.91532 1.99874 1.86669 1.96584 1.88074 1.91736 1.82317 2.05581 2.13130 2.09542 2.07780 2.10064 2.10468 2.07743 2.10106 2.10467 2.14627 2.02537 2.11153 2.06625 2.11795 2.09898 0.94977 -1.15470 3.11520 3.03222 0.92774 -1.08553 -1.17770 3.00101 0.98773 -0.93487 -3.08203 1.20647 -2.97184 1.16420 -0.83049 1.18218 -0.96497 -2.95965 -2.99543 1.13123 -0.89788 -0.93292 -3.08945 1.16463 1.21014 -0.94639 -2.97550 1.06972 -3.11996 -1.02662 -1.03540 1.05810 -3.13175 3.10883 -1.08086 1.01248 3.09181 -0.01086 0.00434 -3.13370 -0.97783 -3.08369 1.18793 1.07960 -1.02625 -3.03782 -3.08842 1.08891 -0.92265 0.96041 -1.20653 3.06948 3.05967 0.89273 -1.11445 -1.11229 3.00395 0.99677 1.67654 -2.52432 -0.53113 -2.50930 -0.42697 1.56622 -0.40040 1.68193 -2.60807 0.94718 3.07590 -1.16356 3.01752 -1.13695 0.90677 -1.22302 0.90570 2.94942 -0.94369 -3.07225 1.16600 1.23016 -0.89840 -2.94334 -3.01602 1.13861 -0.90633 -0.01000 3.09350 -2.08443 1.01907 2.22251 -0.95718 0.00784 3.13767 -3.09396 0.03587 0.00185 3.13691 -3.12795 0.00711 -0.00792 3.13318 3.14021 -0.00187 0.00503 -3.13607 -3.14029 0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.004819 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.794271e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 3 4 5 9 11 14 6 16 17 7 18 19 10 20 21 8 22 23 8 24 25 26 27 28 29 30 11 31 32 12 13 33 15 34 15 35 36 1.5522 1.5492 1.5547 1.5217 1.3663 1.3671 1.5357 1.1043 1.1041 1.5376 1.1029 1.1036 1.5388 1.1034 1.1035 1.5453 1.1056 1.1062 1.5451 1.1068 1.1056 1.1035 1.1078 1.0974 1.0997 1.1011 1.5345 1.1073 1.1074 1.4165 1.4115 1.0956 1.4148 1.0944 1.4109 1.0951 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 11 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 10 10 20 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 1 1 1 28 28 29 5 5 5 11 11 31 2 2 10 11 11 13 12 12 15 2 2 15 13 13 14 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 9 5 9 9 14 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 10 12 12 13 33 33 15 34 34 15 35 35 14 36 36 108.8856 106.4963 110.0413 110.627 111.0295 109.6557 118.4449 113.3463 105.4599 106.6332 110.1494 112.2963 108.6124 113.0275 106.7232 105.2345 111.5786 112.1347 107.7268 116.513 104.8678 105.8813 111.3225 108.087 109.9446 111.2446 106.9839 111.2662 110.4053 110.8165 105.9223 112.0525 111.1761 106.7143 110.4612 110.3117 105.8777 110.661 110.103 109.5067 110.116 109.6084 106.7639 109.9858 109.3722 108.9268 109.2237 109.58 109.74 114.5149 106.9639 112.6316 107.7663 109.8505 104.4567 117.7895 122.1123 120.0607 119.051 120.3569 120.5887 119.0286 120.3809 120.5894 122.973 116.0458 120.9809 118.3867 121.3509 120.2624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 5 5 5 14 14 11 11 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 31 31 32 32 2 2 10 10 11 11 33 33 12 12 34 34 2 2 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 28 29 30 28 29 30 28 29 30 10 12 15 35 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 11 31 32 11 31 32 11 31 32 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 2 12 2 12 2 12 13 33 13 33 15 34 15 34 14 36 14 36 13 36 13 54.4259 -66.1478 178.4969 173.7415 53.1678 -62.1875 -67.4785 171.9478 56.5925 -53.5562 -176.579 69.1325 -170.2636 66.7136 -47.5749 67.7466 -55.2762 -169.5647 -171.6 64.8362 -51.4249 -53.4248 -176.9885 66.7504 69.3679 -54.1959 -170.4569 61.3647 -178.6843 -58.747 -59.2573 60.6937 -179.369 178.1888 -61.8602 58.0771 177.1561 -0.6172 0.2477 -179.5532 -56.0415 -176.6972 68.0461 61.8395 -58.8162 -174.0729 -176.9689 62.3754 -52.8813 55.0111 -69.1423 175.8545 175.2979 51.1445 -63.8588 -63.7481 172.0985 57.0953 96.1133 -144.5636 -30.3618 -143.7185 -24.3954 89.8065 -22.875 96.4481 -149.3501 54.2797 176.2464 -66.6563 172.9002 -65.1331 51.9642 -70.0623 51.9044 169.0017 -54.0624 -176.0215 66.8133 70.4888 -51.4703 -168.6355 -172.8012 65.2397 -51.9255 -0.6792 177.1416 -119.5515 58.2694 127.2208 -54.9583 0.4429 179.7708 -177.281 2.0469 0.1092 179.7342 -179.2172 0.4078 -0.4533 179.5177 179.9224 -0.1065 0.2863 -179.6851 -179.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:9,8,13,15,6,7,12,10,14,3,4,5,11,2,1/E:(5,6)(10,11)/CRV:3.3,4.3,7.3,9.3,13.3,14.2,15.4/rA:36N4N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.522139 0.000000 1.538117 4.536196 0.000000 1.532791 3.009573 2.506594 0.000000 1.539394 2.857539 2.479541 2.525505 0.000000 2.549401 5.568780 1.530972 2.944998 3.868229 0.000000 2.543732 4.402596 2.941613 1.528316 3.895258 2.522645 0.000000 2.988720 5.266949 2.531454 2.532893 4.363796 1.530237 1.530207 0.000000 1.512719 4.604473 2.494769 2.501747 2.488734 3.052784 3.058460 3.649198 0.000000 2.586893 2.462927 3.891312 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.15946 0.83080 0.83135 0.77872 0.99896 1.00493 0.98933 0.17906 0.15691 0.14001 1.15969 0.83036 0.87952 0.75290 1.13608 0.91342 0.89797 0.28916 0.01368 0.22340 1.17438 0.81409 0.73420 0.64097 0.83915 0.95943 0.81162 0.05863 0.20880 0.10381 1.17436 0.81407 0.73497 0.63803 0.93765 0.70348 0.97422 0.06554 0.00308 0.27004 1.17438 0.81408 0.73324 0.64955 0.78062 0.90146 0.92541 0.02342 0.18637 0.14920 1.17424 0.81424 0.71937 0.64471 0.87027 0.87315 0.93606 0.10818 0.06726 0.25185 1.17423 0.81423 0.71810 0.65073 0.86263 0.91399 0.90490 0.07759 0.20670 0.14391 1.17425 0.81430 0.72126 0.62204 0.90820 0.86977 0.89597 0.17515 0.08497 0.13466 1.17424 0.81425 0.73203 0.71036 0.95051 0.92997 0.80409 0.19350 0.18899 0.10071 1.17420 0.81412 0.71926 0.68915 0.87667 0.92404 0.89642 0.10543 0.19904 0.14030 1.17439 0.81403 0.76661 0.34417 0.91888 0.84491 0.80415 -0.00563 -0.01282 0.13460 1.17434 0.81406 0.75373 0.52589 0.90920 0.90489 0.82133 0.00663 0.19092 0.21931 1.17443 0.81410 0.76293 0.51177 0.94806 0.86959 0.78816 0.14116 0.01131 0.14685 1.17442 0.81413 0.77028 0.49808 0.89245 0.87832 0.81382 0.14352 0.17475 0.19830 1.17438 0.81413 0.75896 0.51424 0.92749 0.89229 0.80379 0.05021 0.08638 0.14058 0.50558 0.22751 0.50779 0.22767 0.50790 0.23119 0.49691 0.20539 0.50787 0.22818 0.49858 0.21297 0.50486 0.23612 0.51278 0.25004 0.51331 0.25686 0.50466 0.23958 0.50964 0.23438 0.51033 0.27046 0.50542 0.21888 0.50692 0.23308 0.50614 0.22453 0.50390 0.23017 0.50666 0.26758 0.51542 0.23144 0.51292 0.22405 0.51433 0.23339 0.51186 0.23211 -4.6173 2.5429 0.8498 5.3393 -43.4370 -74.0814 -82.9166 -5.2262 3.0859 4.1082 23.3747 -7.2698 -16.1049 -5.2262 3.0859 4.1082 64.6393 -2.5462 -0.7212 14.6910 -13.7463 3.7883 3.1819 2.5113 -2.5563 10.9996 -3285.5590 -770.2107 -405.6083 -12.6179 2.2596 36.9517 -50.1680 -82.6857 -58.3686 -719.3362 -708.8329 -196.6693 20.3181 -42.3516 13.4086 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 0 184.15249999999997 AuxInfo=1/0/N:9,8,13,15,6,7,12,10,14,3,4,5,11,2,1/E:(5,6)(10,11)/CRV:3.3,4.3,7.3,9.3,13.3,14.2,15.4/rA:36N4N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.592274 0.000000 1.552208 4.420393 0.000000 1.549158 3.206095 2.523071 0.000000 1.554712 2.816520 2.489371 2.552247 0.000000 2.580129 5.519331 1.535714 2.969732 3.893678 0.000000 2.574444 4.588731 2.954487 1.537630 3.931853 2.541704 0.000000 3.026659 5.274028 2.542891 2.556485 4.391846 1.545326 1.545092 0.000000 1.521730 4.813018 2.518718 2.531294 2.514832 3.111634 3.125675 3.726916 0.000000 2.630759 2.485234 3.919307 3.064033 1.538784 5.181900 4.563988 5.412322 3.184452 0.000000 3.540120 1.366319 4.713701 3.369402 2.584946 5.885625 4.863716 5.780051 4.403937 1.534473 0.000000 4.818300 2.435341 6.088665 4.513711 3.898795 7.207913 5.924853 7.000364 5.468223 2.557068 1.416489 0.000000 5.875576 2.829268 7.029673 5.333335 5.018679 8.078409 6.638843 7.684502 6.682743 3.847111 2.437333 1.411519 0.000000 4.872385 1.367102 5.604126 4.241262 4.179557 6.579185 5.446218 6.122681 6.110093 3.743799 2.348447 2.770498 2.426985 0.000000 5.903775 2.441165 6.825850 5.224370 5.137241 7.805184 6.432741 7.297909 6.966259 4.319302 2.785852 2.435555 1.414750 1.410937 0.000000 2.131369 3.924482 1.104323 2.744584 2.586103 2.178608 3.321806 2.805494 3.434756 4.005760 4.502413 5.913660 6.694191 4.984716 6.300982 0.000000 2.146992 5.041066 1.104121 3.461693 2.684137 2.205475 3.960147 3.518488 2.684844 4.174391 5.189679 6.548801 7.588664 6.289299 7.480213 1.793580 0.000000 2.144624 3.158107 3.461382 1.102855 2.801071 3.961884 2.197256 3.520975 2.691551 2.731787 2.959476 3.858463 4.735358 4.140861 4.862321 3.735480 4.266598 0.000000 2.125140 2.448345 2.767586 1.103569 2.618689 3.379487 2.204741 2.866986 3.437332 3.134687 3.027573 4.235942 4.849310 3.359671 4.491674 2.528127 3.742282 1.781937 0.000000 2.124844 3.787909 2.682270 3.465393 1.103400 4.140724 4.689652 4.966468 2.631329 2.195476 3.458145 4.664885 5.854272 5.130792 6.053774 2.934408 2.403473 3.744357 3.637970 0.000000 2.138611 2.300452 2.578715 2.790205 1.103458 4.003600 4.137667 4.389589 3.433636 2.154017 2.586802 3.982405 4.866400 3.569555 4.704173 2.189660 2.896889 3.235555 2.410842 1.807139 0.000000 3.503896 6.188271 2.138367 3.949978 4.622643 1.105578 3.502477 2.191274 4.091590 6.022104 6.687128 8.053887 8.870863 7.185983 8.486828 2.463946 2.519361 4.990905 4.167937 4.750266 4.564234 0.000000 2.916896 6.245642 2.194209 3.444739 4.323783 1.106241 2.882391 2.197005 2.869535 5.522613 6.411772 7.672033 8.650834 7.376563 8.524222 3.103848 2.526920 4.260538 4.110761 4.426171 4.674852 1.765534 0.000000 2.918725 5.363732 3.438525 2.195155 4.369638 2.881165 1.106757 2.192667 2.894217 4.897821 5.399974 6.363768 7.191734 6.289039 7.164680 4.068577 4.275602 2.505726 3.120525 4.998457 4.808082 3.899967 2.785671 0.000000 3.496353 4.711881 3.931498 2.136434 4.676947 3.501656 1.105552 2.189855 4.110322 5.095838 5.092320 6.004491 6.516457 5.322722 6.213404 4.099906 4.983549 2.515757 2.479788 5.553960 4.763138 4.344407 3.902313 1.765407 0.000000 4.020060 6.313898 3.498348 3.508634 5.450174 2.185848 2.185808 1.103486 4.475457 6.436869 6.808258 7.978190 8.632389 7.095646 8.235730 3.824327 4.361644 4.356436 3.882581 5.977864 5.489802 2.565329 2.488522 2.480589 2.564627 0.000000 3.453677 4.974145 2.839733 2.858301 4.559235 2.181430 2.182536 1.107834 4.475092 5.592079 5.724223 6.962178 7.485382 5.657890 6.907046 2.653371 3.857421 3.875163 2.728219 5.214442 4.284744 2.474684 3.099709 3.097328 2.474362 1.774873 0.000000 2.159021 5.556227 2.765376 2.765069 3.475730 2.766879 2.770967 3.287498 1.097366 4.181108 5.265751 6.311585 7.456087 6.784039 7.670759 3.777934 3.048023 3.024193 3.783830 3.638243 4.267401 3.774463 2.236093 2.247479 3.780381 3.812553 4.225134 0.000000 2.152924 4.730843 3.475077 2.768378 2.755470 4.102241 3.524628 4.465227 1.099670 2.844964 4.055703 4.897458 6.163577 5.983438 6.640399 4.259463 3.688939 2.466491 3.690325 2.991514 3.773517 5.127635 3.871048 3.196058 4.332220 5.196484 5.184067 1.791129 0.000000 2.148290 5.377034 2.728987 3.480818 2.717468 3.474738 4.100654 4.436419 1.101127 3.525020 4.920896 5.996184 7.277049 6.726732 7.600925 3.675076 2.426707 3.704047 4.252283 2.361847 3.659262 4.270314 3.138988 3.886802 5.132770 5.167927 5.151618 1.796268 1.799919 0.000000 3.462796 3.182346 4.606828 4.129737 2.142046 5.973520 5.611972 6.377922 3.820844 1.107334 2.148895 2.814495 4.130106 4.335601 4.758176 4.689766 4.627798 3.813974 4.180787 2.305847 2.707617 6.744641 6.262209 5.893667 6.190812 7.409545 6.558368 4.891131 3.455893 3.879118 0.000000 2.756124 3.249450 4.244424 3.045297 2.214862 5.303227 4.397335 5.457898 2.834504 1.107391 2.175993 2.825983 4.175774 4.420993 4.835928 4.559773 4.532225 2.415728 3.436259 2.773573 3.051921 6.259554 5.458892 4.500478 4.915381 6.387882 5.816465 3.753261 2.151678 3.311816 1.750647 0.000000 5.193510 3.419361 6.572811 5.036415 4.276630 7.697323 6.425230 7.583687 5.557945 2.765713 2.185233 1.095558 2.183225 3.865681 3.435771 6.549171 6.930663 4.253524 4.965039 4.886639 4.592629 8.597229 8.028160 6.699273 6.572594 8.535100 7.678459 6.426494 4.826289 6.012176 2.769644 2.737439 0.000000 6.867359 3.923675 8.077883 6.305344 6.011301 9.110627 7.567535 8.684865 7.565580 4.733809 3.435180 2.180061 1.094413 3.427803 2.185197 7.776591 8.620063 5.614526 5.881056 6.800456 5.922628 9.929940 9.642148 8.054926 7.389141 9.602964 8.510855 8.331973 6.949096 8.155577 4.899506 4.936221 2.522521 0.000000 5.269155 2.093527 5.734759 4.578577 4.716060 6.597164 5.601104 6.058085 6.634832 4.578188 3.319464 3.864854 3.431537 1.095074 2.186458 4.961747 6.472054 4.692587 3.553639 5.650400 3.926480 7.071881 7.500547 6.557312 5.405613 6.986622 5.414737 7.223180 6.655146 7.252676 5.203617 5.300714 4.959629 4.352806 0.000000 6.905197 3.420036 7.751592 6.134854 6.183027 8.666571 7.236560 8.058869 8.006368 5.411640 3.878687 3.438297 2.192503 2.177523 1.093510 7.156348 8.441732 5.802430 5.342329 7.101332 5.676736 9.301625 9.431645 8.007307 6.901107 8.950757 7.577204 8.669626 7.692935 8.664114 5.829141 5.916366 4.358452 2.540622 2.525723 0.000000 1.2156630 0.3226173 0.2914235 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= 190 190 190 190 190 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 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= 8179 LenP2D= 27193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.84D-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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -616.154765673419 -616.220766734058 -0.066001060639 -616.390097802517 -0.169331068459 -616.396599493967 -0.006501691449 -616.403174459276 -0.006574965310 -616.404290345565 -0.001115886289 -616.404341352716 -0.000051007151 -616.404345257347 -0.000003904631 -616.404326986541 0.000018270806 -616.404327254766 -0.000000268225 -616.404327252615 0.000000002150 -616.404327532313 -0.000000279697 -616.404327536540 -0.000000004227 -616.404327536685 -0.000000000146 -616.404327536695 -0.000000000009 -616.404327536689 0.000000000006 -616.404327537 16 6.133016518160e+02 -3.473543412206e+03 1.214161392832e+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. -1.81659156e+00 1.00047045e+00 3.34344300e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002095604 0.007733246 -0.002514225 -0.002149507 0.001649783 -0.003425223 -0.008148544 0.003258931 -0.014994294 0.010467130 -0.019784047 -0.002286394 0.007770956 0.007182971 -0.014206830 -0.010828053 0.003033590 -0.003324457 -0.002006537 -0.008148215 0.008328770 -0.009622436 -0.011010370 -0.002896488 -0.009937381 0.004465230 0.017018754 0.003227568 0.011433305 0.006935621 0.000119590 -0.001572314 -0.000684639 -0.000124635 0.003079313 0.002037076 0.012308528 0.003230930 0.005936528 -0.003748091 -0.005362320 -0.004151106 0.004204245 -0.010309312 -0.005166244 0.001235032 0.001035594 0.009079392 0.005290023 -0.003681901 0.004610231 -0.004888926 0.005695850 -0.005298327 -0.004914164 0.009831879 0.007854668 -0.005235972 -0.007142405 0.003747099 -0.005753194 -0.000350648 0.011315749 0.005132057 0.001200222 0.002411254 0.001434271 -0.000250857 -0.000867621 0.000019680 0.000224393 -0.000858621 0.001672927 0.005808289 -0.001294421 0.002902127 0.002549653 -0.000173246 0.001802720 0.002056788 0.000436539 0.005672136 0.000588499 -0.004785732 -0.001131097 -0.002221450 -0.005771072 0.002490784 -0.001861584 -0.005632921 -0.002816205 -0.007083990 0.000114616 0.001110724 0.001307889 -0.003428653 -0.000415910 0.003894221 0.001906000 0.000818628 0.000119538 0.000082581 0.001224541 0.001108840 0.000928339 0.000721379 -0.001709540 -0.000982704 0.019784047 0.005881859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.411587085318 -616.411629626077 -0.000042540759 -616.411629731451 -0.000000105374 -616.411629855970 -0.000000124519 -616.411629936583 -0.000000080613 -616.411629939256 -0.000000002673 -616.411629939421 -0.000000000165 -616.411629939422 -0.000000000001 -616.411629939443 -0.000000000021 -616.411629939 9 6.131404845614e+02 -3.465649157103e+03 1.210303409787e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.260440 -14.116340 -10.089912 -10.085893 -10.085433 -10.080159 -10.066778 -10.047864 -10.047424 -10.037350 -10.034840 -10.032334 -10.027493 -10.024603 -10.023095 -1.061787 -0.982942 -0.879270 -0.854213 -0.843313 -0.840702 -0.812946 -0.795088 -0.743878 -0.722777 -0.702417 -0.684295 -0.657365 -0.647511 -0.618284 -0.594383 -0.587018 -0.577113 -0.559869 -0.550514 -0.536701 -0.528560 -0.524915 -0.519393 -0.512435 -0.505132 -0.494855 -0.491285 -0.486527 -0.480911 -0.465916 -0.460884 -0.453785 -0.451353 -0.431070 -0.424339 -0.421448 -0.418617 -0.370073 -0.346092 -0.326837 -0.173043 -0.162659 -0.110884 -0.074153 -0.072217 -0.065238 -0.061519 -0.043346 -0.041190 -0.037861 -0.031753 -0.024703 -0.015985 -0.013588 -0.000183 0.008052 0.008983 0.018029 0.022989 0.028590 0.031514 0.036478 0.039595 0.053977 0.059363 0.061566 0.064738 0.072405 0.076692 0.082599 0.092196 0.093704 0.104791 0.108607 0.116819 0.117572 0.132748 0.142193 0.146482 0.155119 0.157887 0.170077 0.178312 0.181910 0.190264 0.192215 0.197658 0.202772 0.208495 0.217463 0.219748 0.233931 0.235255 0.247246 0.255446 0.258046 0.272333 0.281889 0.286617 0.292058 0.297666 0.308008 0.311859 0.319106 0.336342 0.345269 0.353196 0.370591 0.378888 0.382942 0.401216 0.432621 0.459627 0.470428 0.476398 0.496953 0.501668 0.537158 0.541710 0.591028 0.632056 0.636203 0.668215 0.701671 0.706023 0.734668 0.747856 0.772809 0.781321 0.788442 0.802270 0.826469 0.840472 0.860293 0.863424 0.867380 0.875659 0.887357 0.922337 0.931586 0.941923 0.966778 0.982728 1.009121 1.014628 1.028947 1.056010 1.060261 1.071357 1.088224 1.113218 1.137713 1.158722 1.172546 1.205056 1.272149 1.302131 1.327352 1.330075 1.376785 1.483198 22.231199 22.324139 22.371384 22.409031 22.431050 22.433748 22.456168 22.480015 22.516779 22.528613 22.538465 22.548394 22.623810 31.326654 31.430314 22.049830 22.045792 15.957271 15.957017 15.955669 15.956826 15.955954 15.955588 15.955755 15.957136 15.957143 15.955764 15.954368 15.958047 15.955187 1.754030 1.823688 1.368812 1.478147 1.440623 1.703158 1.474511 1.583016 1.499728 1.418057 1.492612 1.571290 1.547130 1.271495 1.102544 1.169894 1.150148 1.190523 1.019552 1.278074 1.189640 1.228925 1.178006 1.152672 1.140132 1.203503 1.257526 1.219507 1.233133 1.304539 1.307664 1.185763 1.274259 1.184580 1.443242 1.360387 1.361970 1.129748 1.294169 1.201990 1.854509 1.611677 1.427579 1.818091 1.297306 1.579844 1.671938 1.779812 1.378419 1.192978 1.504811 1.210393 1.130147 1.184110 1.181712 1.223886 1.191744 1.325404 1.387997 1.306369 1.295278 1.295305 1.265747 1.289866 1.332097 1.350709 1.369951 1.421156 1.476172 1.293557 1.320596 1.375084 1.340655 1.477600 1.459866 1.160348 1.454255 1.318275 1.223835 1.313463 1.539190 1.437322 1.488952 1.671331 1.680472 1.472681 1.774296 1.488091 1.523050 1.431259 1.546870 1.661242 1.666627 1.660060 1.811988 1.610348 1.354603 2.023760 1.724046 1.970966 2.172243 1.886017 2.230928 2.028684 1.762625 2.109800 1.834824 1.903876 1.882471 2.119305 2.201551 2.011859 1.873098 2.795226 2.085761 2.513080 2.184259 1.972992 1.745897 2.281505 2.506770 2.156747 2.348667 2.409764 2.645621 2.635706 2.570142 3.016799 2.779799 2.848842 2.855812 2.891173 2.912129 2.799945 3.031216 2.916170 3.028381 3.012194 2.962049 2.831927 2.711932 2.632118 2.711363 2.644556 2.636055 2.628448 2.662816 2.736060 2.684171 2.684803 2.745617 2.674965 2.750472 2.711984 2.749955 2.760498 2.985224 2.880545 3.085477 2.964776 3.770809 4.236626 57.406759 57.399760 57.409781 57.406282 57.407586 57.409475 57.402684 57.399447 57.396392 57.387734 57.373415 57.381081 57.385010 80.069295 80.070190 6.131404845614D+02 PT3752.100S Wed Nov 8 15:47:00 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069536 -0.096174 -0.345087 -0.315440 -0.337737 -0.459326 -0.467007 -0.400559 -0.598643 -0.538635 0.216702 -0.320307 -0.168352 -0.358076 -0.162443 0.266906 0.264547 0.260908 0.297701 0.263942 0.288454 0.259023 0.237174 0.229838 0.255751 0.255975 0.219210 0.275699 0.260004 0.269324 0.265929 0.225758 0.253134 0.263031 0.252280 0.256032 1.00000 -10.08016 -10.06678 -10.04786 -10.04742 -10.03735 -10.03484 -10.03233 -10.02749 -10.02460 -10.02310 -1.06179 -0.98294 -0.87927 -0.85421 -0.84331 -0.84070 -0.81295 -0.79509 -0.74388 -0.72278 -0.70242 -0.68429 -0.65736 -0.64751 -0.61828 -0.59438 -0.58702 -0.57711 -0.55987 -0.55051 -0.53670 -0.52856 -0.52491 -0.51939 -0.51243 -0.50513 -0.49486 -0.49128 -0.48653 -0.48091 -0.46592 -0.46088 -0.45378 -0.45135 -0.43107 -0.42434 -0.42145 -0.41862 -0.37007 -0.34609 -0.32684 -0.17304 -0.16266 -0.11088 -0.07415 -0.07222 -0.06524 -0.06152 -0.04335 -0.04119 -0.03786 -0.03175 -0.02470 -0.01598 -0.01359 -0.00018 0.00805 0.00898 0.01803 0.02299 0.02859 0.03151 0.03648 0.03960 0.05398 0.05936 0.06157 0.06474 0.07240 0.07669 0.08260 0.09220 0.09370 0.10479 0.10861 0.11682 0.11757 0.13275 0.14219 0.14648 0.15512 0.15789 0.17008 0.17831 0.18191 0.19026 0.19222 0.19766 0.20277 0.20850 0.21746 0.21975 0.23393 0.23526 0.24725 0.25545 0.25805 0.27233 0.28189 0.28662 0.29206 0.29767 0.30801 0.31186 0.31911 0.33634 0.34527 0.35320 0.37059 0.37889 0.38294 0.40122 0.43262 0.45963 0.47043 0.47640 0.49695 0.50167 0.53716 0.54171 0.59103 0.63206 0.63620 0.66821 0.70167 0.70602 0.73467 0.74786 0.77281 0.78132 0.78844 0.80227 0.82647 0.84047 0.86029 0.86342 0.86738 0.87566 0.88736 0.92234 0.93159 0.94192 0.96678 0.98273 1.00912 1.01463 1.02895 1.05601 1.06026 1.07136 1.08822 1.11322 1.13771 1.15872 1.17255 1.20506 1.27215 1.30213 1.32735 1.33007 1.37678 1.48320 22.23120 22.32414 22.37138 22.40903 22.43105 22.43375 22.45617 22.48002 22.51678 22.52861 22.53847 22.54839 22.62381 31.32665 31.43031 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 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1.23921 -0.33905 1.21676 -1.22791 -0.46166 0.10008 -0.20191 -0.55587 -0.11007 0.65017 -0.13465 -0.61893 -0.31655 -0.19006 -0.86937 0.55451 -0.38971 -1.38305 1.00028 -3.19053 0.65234 0.09235 1.48079 -0.13787 -0.16753 -0.90054 -0.21005 -0.43544 0.16201 -0.35852 -0.01598 0.25689 0.05023 0.05900 0.39388 0.56487 -0.16613 1.18960 0.14185 0.09517 -0.01109 -0.16757 0.17182 0.22679 -0.00275 -0.00865 0.04679 0.25200 -0.02424 2.47817 -0.68716 -0.54356 0.04178 0.79383 0.88754 0.08259 0.82848 -2.41787 -1.35808 0.05415 1.01032 -0.42044 -1.83799 -1.20663 1.83120 -0.32675 -0.05454 0.00995 -0.11107 0.00163 -0.01071 -0.00831 -0.03179 0.00250 -0.01389 -0.02404 0.00733 -0.04643 0.05343 0.00092 0.03048 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.15950 0.83078 0.83086 0.78925 0.99283 0.99489 0.98624 0.18396 0.17381 0.15385 1.15970 0.83037 0.87823 0.76590 1.08865 0.89619 0.95524 0.29783 0.08925 0.16379 1.17440 0.81406 0.73734 0.63949 0.85430 0.96249 0.78979 0.07441 0.19871 0.08899 1.17437 0.81405 0.73661 0.64794 0.92922 0.71563 0.97021 0.08869 0.01676 0.24168 1.17437 0.81405 0.73488 0.65333 0.78424 0.89557 0.93129 0.03148 0.17304 0.14749 1.17425 0.81424 0.72033 0.64708 0.87125 0.86592 0.93884 0.10805 0.06453 0.24388 1.17424 0.81424 0.71952 0.65056 0.86464 0.90850 0.90255 0.09457 0.18525 0.13634 1.17427 0.81430 0.72200 0.63032 0.90922 0.87004 0.88657 0.17717 0.09476 0.12135 1.17427 0.81422 0.73642 0.70648 0.94072 0.91608 0.82389 0.17961 0.17066 0.11134 1.17421 0.81413 0.71959 0.68813 0.86484 0.92252 0.90567 0.10314 0.17828 0.16156 1.17442 0.81406 0.76541 0.36317 0.89219 0.82841 0.83208 0.01175 0.04271 0.04266 1.17437 0.81409 0.75290 0.53728 0.88252 0.86405 0.87557 0.02592 0.16071 0.20899 1.17446 0.81412 0.76270 0.52610 0.91183 0.82572 0.85279 0.14598 0.06700 0.09254 1.17444 0.81415 0.77076 0.49969 0.86600 0.82867 0.88290 0.15916 0.18113 0.18541 1.17441 0.81416 0.75917 0.52304 0.90050 0.85770 0.85103 0.08417 0.15417 0.04256 0.51143 0.22383 0.51227 0.22779 0.51405 0.23330 0.50580 0.19171 0.51309 0.23158 0.50275 0.19987 0.50777 0.23420 0.51322 0.25148 0.51327 0.25668 0.50783 0.23784 0.51193 0.23071 0.51115 0.27296 0.50980 0.21867 0.50948 0.23366 0.50839 0.23086 0.50519 0.22338 0.50910 0.26217 0.51262 0.23853 0.51194 0.22598 0.51493 0.22955 0.51038 0.23464 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.095977 -0.125155 -0.333971 -0.335159 -0.339732 -0.448360 -0.450396 -0.399988 -0.573704 -0.532078 0.233142 -0.296398 -0.173231 -0.362301 -0.160896 0.264734 0.259946 0.252650 0.302488 0.255330 0.297385 0.258030 0.235300 0.230052 0.254321 0.257361 0.215894 0.271533 0.256853 0.260754 0.271428 0.228726 0.248843 0.262077 0.255523 0.254977 1.00000 -1.85626266e+00 8.56053211e-01 5.24478345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7181 2.1759 1.3331 5.3640 -44.9618 -74.6170 -81.4330 -7.1149 3.3873 4.5653 22.0421 -7.6131 -14.4290 -7.1149 3.3873 4.5653 54.6031 0.6638 5.2134 11.3383 -23.8095 8.9450 11.8011 -1.2272 -1.4477 10.6451 -3244.0524 -784.9316 -479.5829 -36.0845 43.3796 58.5756 -60.9446 -40.4476 -51.1504 -698.5016 -668.0733 -207.9643 14.8055 -36.6173 14.6135 0 -616.4116299 4.429E-9 1.321E-5 16.3877753,-5.6601414,-10.727634,-5.2897876,2.5183532,3.3941763 C01 [X(C13H21N2)] -1.3338032 0.7617885 0.5501678 @ 0.000021052 0.000069321 -0.000021735 -0.000010314 0.000018582 0.000018206 -0.000004338 -0.000007790 0.000002083 -0.000005770 -0.000070464 0.000019322 -0.000029498 -0.000034853 0.000016630 -0.000003505 0.000003710 -0.000002164 -0.000003482 0.000021671 -0.000004867 -0.000001260 0.000001213 0.000000669 0.000007453 -0.000012937 -0.000001372 0.000014758 0.000001748 0.000013313 -0.000006090 -0.000009583 -0.000033710 0.000012754 -0.000006817 0.000010978 -0.000002711 0.000004535 0.000005795 0.000008948 -0.000016090 -0.000001651 -0.000009966 -0.000006781 -0.000013617 -0.000000830 0.000004695 0.000003248 0.000001073 0.000005385 0.000003163 -0.000000482 0.000008176 -0.000003826 0.000001239 0.000007514 -0.000004402 0.000008421 0.000005492 0.000000335 0.000002165 0.000012246 -0.000000738 -0.000001056 0.000005650 0.000001473 0.000002387 0.000003788 0.000000493 -0.000000240 0.000001107 0.000000948 -0.000000158 -0.000000127 -0.000002459 -0.000002378 0.000005452 0.000000095 -0.000003386 0.000006261 -0.000001711 0.000001428 0.000002451 0.000005272 0.000000991 -0.000001050 0.000003870 0.000001544 0.000002568 0.000006066 0.000004756 -0.000006194 -0.000003829 -0.000001203 -0.000002175 -0.000001924 0.000001685 -0.000006179 -0.000001104 0.000000816 -0.000008208 -0.000004814 -0.000003061 0.000002539 -0.000004763 -0.000001740 -0.000004858 -0.000003270 184.15249999999997 AuxInfo=1/0/N:9,8,13,15,6,7,12,10,14,3,4,5,11,2,1/E:(5,6)(10,11)/CRV:3.3,4.3,7.3,9.3,13.3,14.2,15.4/rA:36N4N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000201817 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.15249999999997 1 1 AuxInfo=1/0/N:9,8,13,15,6,7,12,10,14,3,4,5,11,2,1/E:(5,6)(10,11)/CRV:3.3,4.3,7.3,9.3,13.3,14.2,15.4/rA:36N4N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31026.inp" -scrdir="/scratch/" chk=000201817-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 000201817 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000245 0.000063 0.083610 0.028893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.476530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.7936130163 192 444 192 56 56 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 0 184.15249999999997 AuxInfo=1/0/N:9,8,13,15,6,7,12,10,14,3,4,5,11,2,1/E:(5,6)(10,11)/CRV:3.3,4.3,7.3,9.3,13.3,14.2,15.4/rA:36N4N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.592274 0.000000 1.552208 4.420393 0.000000 1.549158 3.206095 2.523072 0.000000 1.554711 2.816520 2.489371 2.552247 0.000000 2.580129 5.519331 1.535714 2.969732 3.893678 0.000000 2.574444 4.588731 2.954487 1.537629 3.931852 2.541704 0.000000 3.026658 5.274029 2.542891 2.556485 4.391845 1.545325 1.545092 0.000000 1.521730 4.813018 2.518719 2.531295 2.514832 3.111634 3.125675 3.726915 0.000000 2.630759 2.485234 3.919308 3.064034 1.538784 5.181900 4.563988 5.412322 3.184452 0.000000 3.540120 1.366319 4.713702 3.369403 2.584947 5.885626 4.863717 5.780052 4.403938 1.534473 0.000000 4.818301 2.435341 6.088666 4.513712 3.898796 7.207914 5.924854 7.000364 5.468224 2.557069 1.416489 0.000000 5.875576 2.829268 7.029673 5.333336 5.018679 8.078409 6.638843 7.684501 6.682743 3.847111 2.437333 1.411519 0.000000 4.872386 1.367102 5.604126 4.241262 4.179557 6.579185 5.446218 6.122681 6.110093 3.743800 2.348447 2.770499 2.426984 0.000000 5.903776 2.441165 6.825850 5.224370 5.137241 7.805184 6.432741 7.297909 6.966260 4.319302 2.785852 2.435555 1.414750 1.410937 0.000000 2.131369 3.924483 1.104323 2.744585 2.586103 2.178608 3.321807 2.805494 3.434756 4.005760 4.502414 5.913661 6.694191 4.984716 6.300983 0.000000 2.146992 5.041065 1.104121 3.461693 2.684137 2.205475 3.960147 3.518488 2.684844 4.174391 5.189679 6.548801 7.588663 6.289298 7.480214 1.793580 0.000000 2.144624 3.158107 3.461382 1.102855 2.801070 3.961885 2.197256 3.520976 2.691551 2.731787 2.959476 3.858463 4.735357 4.140861 4.862321 3.735481 4.266597 0.000000 2.125140 2.448345 2.767586 1.103569 2.618688 3.379488 2.204742 2.866987 3.437332 3.134687 3.027573 4.235942 4.849310 3.359671 4.491674 2.528127 3.742282 1.781938 0.000000 2.124844 3.787909 2.682270 3.465393 1.103400 4.140724 4.689652 4.966467 2.631329 2.195476 3.458144 4.664885 5.854272 5.130792 6.053774 2.934407 2.403473 3.744357 3.637970 0.000000 2.138611 2.300451 2.578715 2.790206 1.103458 4.003600 4.137667 4.389588 3.433637 2.154017 2.586802 3.982406 4.866400 3.569555 4.704173 2.189660 2.896889 3.235555 2.410841 1.807139 0.000000 3.503896 6.188271 2.138367 3.949978 4.622643 1.105578 3.502476 2.191274 4.091590 6.022105 6.687128 8.053887 8.870863 7.185983 8.486828 2.463946 2.519361 4.990905 4.167937 4.750266 4.564234 0.000000 2.916896 6.245642 2.194209 3.444739 4.323782 1.106241 2.882391 2.197005 2.869535 5.522613 6.411773 7.672034 8.650834 7.376563 8.524222 3.103848 2.526920 4.260539 4.110761 4.426171 4.674852 1.765534 0.000000 2.918724 5.363732 3.438525 2.195154 4.369637 2.881164 1.106756 2.192666 2.894217 4.897821 5.399975 6.363768 7.191734 6.289039 7.164680 4.068577 4.275602 2.505726 3.120525 4.998456 4.808082 3.899966 2.785671 0.000000 3.496353 4.711881 3.931498 2.136433 4.676946 3.501656 1.105552 2.189855 4.110322 5.095838 5.092321 6.004491 6.516456 5.322722 6.213403 4.099906 4.983549 2.515758 2.479787 5.553960 4.763137 4.344406 3.902312 1.765407 0.000000 4.020059 6.313898 3.498348 3.508634 5.450173 2.185848 2.185808 1.103486 4.475457 6.436869 6.808259 7.978190 8.632388 7.095645 8.235730 3.824327 4.361644 4.356436 3.882581 5.977864 5.489802 2.565329 2.488521 2.480588 2.564627 0.000000 3.453677 4.974145 2.839733 2.858301 4.559234 2.181430 2.182537 1.107835 4.475092 5.592080 5.724224 6.962179 7.485382 5.657889 6.907046 2.653372 3.857421 3.875164 2.728219 5.214442 4.284744 2.474684 3.099709 3.097328 2.474361 1.774873 0.000000 2.159021 5.556228 2.765377 2.765069 3.475730 2.766879 2.770967 3.287498 1.097367 4.181108 5.265752 6.311585 7.456087 6.784039 7.670760 3.777935 3.048023 3.024193 3.783830 3.638243 4.267401 3.774464 2.236094 2.247478 3.780380 3.812553 4.225135 0.000000 2.152923 4.730842 3.475078 2.768378 2.755469 4.102242 3.524628 4.465227 1.099671 2.844964 4.055703 4.897458 6.163576 5.983437 6.640399 4.259463 3.688939 2.466490 3.690325 2.991514 3.773517 5.127636 3.871049 3.196058 4.332220 5.196485 5.184067 1.791130 0.000000 2.148289 5.377034 2.728987 3.480818 2.717467 3.474739 4.100654 4.436419 1.101127 3.525020 4.920896 5.996183 7.277049 6.726732 7.600925 3.675076 2.426707 3.704046 4.252283 2.361847 3.659262 4.270315 3.138989 3.886802 5.132770 5.167927 5.151619 1.796268 1.799919 0.000000 3.462796 3.182346 4.606829 4.129738 2.142047 5.973520 5.611972 6.377922 3.820844 1.107334 2.148895 2.814495 4.130106 4.335601 4.758176 4.689767 4.627798 3.813974 4.180787 2.305847 2.707618 6.744641 6.262209 5.893667 6.190812 7.409545 6.558369 4.891132 3.455893 3.879117 0.000000 2.756124 3.249449 4.244425 3.045297 2.214861 5.303227 4.397335 5.457897 2.834504 1.107390 2.175993 2.825983 4.175773 4.420992 4.835928 4.559773 4.532224 2.415727 3.436259 2.773573 3.051920 6.259554 5.458892 4.500478 4.915380 6.387882 5.816465 3.753261 2.151678 3.311816 1.750647 0.000000 5.193510 3.419362 6.572812 5.036415 4.276631 7.697324 6.425231 7.583688 5.557946 2.765714 2.185234 1.095558 2.183225 3.865681 3.435772 6.549172 6.930664 4.253524 4.965039 4.886639 4.592629 8.597230 8.028161 6.699273 6.572594 8.535100 7.678460 6.426494 4.826288 6.012176 2.769644 2.737439 0.000000 6.867360 3.923675 8.077884 6.305345 6.011301 9.110627 7.567536 8.684865 7.565581 4.733810 3.435180 2.180061 1.094414 3.427803 2.185197 7.776591 8.620063 5.614526 5.881056 6.800456 5.922628 9.929940 9.642149 8.054927 7.389141 9.602964 8.510855 8.331974 6.949096 8.155577 4.899506 4.936221 2.522522 0.000000 5.269156 2.093528 5.734760 4.578578 4.716060 6.597165 5.601105 6.058086 6.634833 4.578189 3.319464 3.864855 3.431537 1.095074 2.186458 4.961748 6.472054 4.692588 3.553639 5.650400 3.926480 7.071881 7.500547 6.557312 5.405613 6.986622 5.414737 7.223180 6.655147 7.252676 5.203617 5.300714 4.959630 4.352806 0.000000 6.905197 3.420036 7.751592 6.134854 6.183027 8.666571 7.236560 8.058869 8.006368 5.411640 3.878686 3.438297 2.192503 2.177522 1.093510 7.156348 8.441732 5.802430 5.342329 7.101332 5.676736 9.301624 9.431645 8.007307 6.901106 8.950756 7.577204 8.669626 7.692935 8.664113 5.829141 5.916366 4.358452 2.540622 2.525722 0.000000 C13H21N2(1+) 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 0 184.15249999999997 AuxInfo=1/0/N:9,8,13,15,6,7,12,10,14,3,4,5,11,2,1/E:(5,6)(10,11)/CRV:3.3,4.3,7.3,9.3,13.3,14.2,15.4/rA:36N4N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s12;s2;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2156629 0.3226173 0.2914235 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= 8179 LenP2D= 27193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.84D-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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -616.167091037390 -616.227956075221 -0.060865037831 -616.395357649563 -0.167401574341 -616.404386669309 -0.009029019747 -616.410490520223 -0.006103850914 -616.411707927525 -0.001217407302 -616.411762052422 -0.000054124897 -616.411766208520 -0.000004156097 -616.411675115608 0.000091092912 -616.411675845479 -0.000000729871 -616.411675614663 0.000000230815 -616.411676086648 -0.000000471985 -616.411676094746 -0.000000008098 -616.411676095044 -0.000000000298 -616.411676095092 -0.000000000048 -616.411676095132 -0.000000000040 -616.411676095 16 6.131403255007e+02 -3.465648833744e+03 1.210303219132e+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=175257558. 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= 7.62D-15 1.00D-09 XBig12= 2.00D+02 7.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 5.27D+01 1.80D+00. 108 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 1.25D-01 4.15D-02. 108 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 2.23D-05 3.39D-04. 49 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 3.52D-09 5.28D-06. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 1.71D-13 3.16D-08. 2 vectors produced by pass 6 Test12= 7.62D-15 1.00D-09 XBig12= 2.00D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.475 -7.731 141.624 11.341 9.623 110.494 265.030 -19.526 260.131 29.259 35.869 198.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2321.300S Wed Nov 8 15:57:02 2017 -14.26045 -14.11635 -10.08991 -10.08590 -10.08544 -10.08016 -10.06679 -10.04787 -10.04743 -10.03735 -10.03484 -10.03234 -10.02749 -10.02460 -10.02310 -1.06179 -0.98295 -0.87927 -0.85422 -0.84332 -0.84070 -0.81295 -0.79509 -0.74388 -0.72278 -0.70242 -0.68430 -0.65737 -0.64751 -0.61828 -0.59439 -0.58702 -0.57711 -0.55987 -0.55052 -0.53670 -0.52856 -0.52491 -0.51940 -0.51244 -0.50513 -0.49487 -0.49129 -0.48653 -0.48091 -0.46592 -0.46088 -0.45379 -0.45136 -0.43107 -0.42434 -0.42145 -0.41862 -0.37007 -0.34609 -0.32684 -0.17304 -0.16265 -0.11089 -0.07416 -0.07222 -0.06524 -0.06153 -0.04334 -0.04120 -0.03786 -0.03177 -0.02470 -0.01599 -0.01360 -0.00020 0.00805 0.00898 0.01802 0.02299 0.02859 0.03151 0.03648 0.03959 0.05398 0.05936 0.06156 0.06474 0.07240 0.07669 0.08260 0.09219 0.09368 0.10478 0.10861 0.11682 0.11757 0.13274 0.14218 0.14647 0.15509 0.15789 0.17007 0.17830 0.18190 0.19025 0.19222 0.19766 0.20277 0.20849 0.21749 0.21974 0.23393 0.23526 0.24725 0.25543 0.25806 0.27236 0.28185 0.28662 0.29204 0.29768 0.30800 0.31186 0.31913 0.33636 0.34523 0.35317 0.37058 0.37888 0.38293 0.40120 0.43261 0.45962 0.47039 0.47640 0.49698 0.50166 0.53715 0.54171 0.59103 0.63204 0.63620 0.66824 0.70165 0.70602 0.73462 0.74788 0.77279 0.78133 0.78843 0.80227 0.82646 0.84047 0.86028 0.86338 0.86736 0.87565 0.88734 0.92230 0.93158 0.94192 0.96677 0.98273 1.00912 1.01462 1.02896 1.05601 1.06027 1.07136 1.08823 1.11321 1.13771 1.15871 1.17254 1.20504 1.27214 1.30213 1.32736 1.33006 1.37673 1.48321 22.23119 22.32414 22.37138 22.40903 22.43105 22.43374 22.45616 22.48001 22.51677 22.52861 22.53847 22.54839 22.62381 31.32665 31.43031 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.096002 -0.125108 -0.333789 -0.335182 -0.339890 -0.448283 -0.450216 -0.400181 -0.573864 -0.532130 0.233067 -0.296303 -0.173220 -0.362277 -0.160893 0.264662 0.259955 0.252647 0.302474 0.255402 0.297398 0.258011 0.235284 0.230009 0.254296 0.257377 0.215911 0.271579 0.256887 0.260822 0.271442 0.228745 0.248818 0.262069 0.255513 0.254969 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.096002 -0.125108 0.190828 0.219939 0.212910 0.045011 0.034090 0.073107 0.215423 -0.031942 0.233067 -0.047485 0.088849 -0.106764 0.094076 1.00000 -1.35513830e+00 8.54713462e-01 3.08148006e-01 1.72475278e+02 -7.73064379e+00 1.41624174e+02 1.13405439e+01 9.62275207e+00 1.10494169e+02 -35.7519 -4.8613 -0.0008 -0.0008 -0.0007 4.2152 19.0795 38.8763 61.3079 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 9.8720 38.0916 61.2509 130.7351 138.9077 163.9956 192.2854 220.5185 256.7308 260.9506 319.0928 334.0152 385.2173 405.2350 414.7385 444.3577 459.6019 469.9105 509.8637 548.3407 574.2867 621.6735 664.2152 733.2300 762.3235 766.1972 778.0714 820.0999 833.1284 856.7909 867.6700 902.0269 913.5263 930.3414 958.9737 968.6752 971.6375 983.3308 995.5683 1013.0153 1014.8435 1039.3014 1049.5794 1068.1948 1099.9964 1111.5398 1117.9809 1153.9493 1173.0504 1174.4677 1178.1851 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