Gaussian 09 GINC-KIMIK2027 CBGUSER 000233351 EM64L-G09RevD.01 19-Dec-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 188.1411999999999 0 1 AuxInfo=1/0/N:9,11,12,13,14,10,8,7,15,6,4,5,3,2,1/E:(2,3,4)/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s2;s3s7;s4;s3;s5;s5;s5;s10;s1s14;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7223.inp" -scrdir="/scratch/" chk=000233351.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 000233351 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 16 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 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 41 4 5 7 6 8 10 6 9 16 11 12 13 17 18 8 19 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 40 1.4355 0.9765 1.4923 1.5078 1.4955 1.4979 1.4882 1.5005 1.5574 1.5383 1.1264 1.5444 1.5449 1.5444 1.1084 1.1151 1.5411 1.1115 1.1144 1.1176 1.1101 1.0975 1.0983 1.0928 1.5353 1.1181 1.113 1.0971 1.0941 1.0944 1.0966 1.0971 1.0931 1.1007 1.0937 1.0933 1.5293 1.1089 1.109 1.1043 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 15 4 4 5 6 6 8 2 2 2 6 6 9 2 2 2 11 11 12 3 3 3 4 4 17 2 2 2 8 8 19 3 3 3 7 7 21 4 4 4 23 23 24 3 3 3 14 14 26 5 5 5 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 10 10 10 15 15 37 1 1 1 14 14 39 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 41 5 7 7 8 10 10 6 9 16 9 16 16 11 12 13 12 13 13 4 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 110.6249 115.4917 113.9252 114.7439 110.5248 111.5669 112.6526 115.5294 108.0594 108.0649 110.8237 106.7166 107.3202 108.6552 107.8162 113.3506 108.178 109.3169 109.3917 116.374 111.0776 104.9951 108.9528 109.0359 105.8175 114.0754 111.7242 105.8398 109.1511 109.2603 106.4463 114.4996 106.5419 109.3084 109.9186 109.9204 106.2897 110.5357 111.5907 111.4343 106.8681 108.2201 108.0101 109.6343 112.988 107.7458 110.4386 109.2543 106.6486 110.8403 111.0147 112.3604 107.506 107.5861 107.3138 112.0406 110.6624 111.1705 107.0459 107.748 107.979 111.4072 111.2908 111.7593 107.5283 107.3819 107.2409 111.129 109.531 110.678 110.6805 109.4497 105.2168 110.5594 108.8708 102.3804 112.394 112.5607 109.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 41 41 41 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 2 2 2 9 9 9 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 2 2 2 19 19 19 20 20 20 3 3 3 26 26 26 27 27 27 10 10 10 37 37 37 38 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 39 40 6 9 16 6 9 16 11 12 13 11 12 13 8 19 20 8 19 20 4 17 18 4 17 18 7 21 22 7 21 22 14 26 27 14 26 27 3 17 18 3 17 18 3 17 18 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 21 22 3 21 22 3 21 22 15 37 38 15 37 38 15 37 38 1 39 40 1 39 40 1 39 40 -58.8783 65.0532 -179.0004 -93.0178 142.2248 26.3932 42.9405 -81.8169 162.3515 -175.9344 -58.911 62.3277 48.4676 165.4911 -73.2702 -2.6924 -127.0818 117.4611 133.6029 9.2135 -106.2436 -13.2318 -138.6557 107.4122 112.9384 -12.4856 -126.4176 54.8293 -66.9002 178.6369 -70.7307 167.5398 53.0769 165.0905 -71.2615 46.2887 -69.9163 53.7317 171.2819 -35.5711 90.9199 -154.0335 87.7414 -145.7676 -30.721 -155.7201 -29.229 85.8176 -47.2791 71.5033 -167.6605 -174.7964 -56.0141 64.8221 69.038 -172.1796 -51.3435 48.4846 167.8931 -71.9242 -68.3073 51.1012 171.2839 172.6533 -67.9381 52.2445 62.8787 -56.5058 -176.4936 -179.7883 60.8272 -59.1606 -60.7963 179.8192 59.8314 50.4812 170.4791 -69.6496 -70.886 49.112 168.9832 170.83 -69.1721 50.6991 -48.0148 71.8483 -171.4947 77.7404 -162.3964 -45.7395 -166.2311 -46.3679 70.289 -171.7815 -49.1789 66.3875 63.0871 -174.3104 -58.7439 -53.9158 68.6867 -175.7468 -172.0551 66.0639 -58.2401 66.0088 -55.8722 179.8237 -49.5113 -171.3923 64.3036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9490 LenP2D= 31123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.71D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00238 0.00245 0.00254 0.00284 0.00308 0.00382 0.00467 0.00541 0.00875 0.01184 0.01288 0.01364 0.01731 0.02610 0.03552 0.04128 0.04147 0.04574 0.04679 0.04768 0.04819 0.05162 0.05273 0.05307 0.05349 0.05384 0.05406 0.05459 0.05476 0.05521 0.05559 0.05602 0.05624 0.05680 0.05779 0.05879 0.05931 0.06160 0.06978 0.08149 0.08263 0.08811 0.09081 0.09154 0.09497 0.09719 0.11267 0.11868 0.12227 0.12837 0.13958 0.14591 0.14649 0.15368 0.15605 0.15778 0.15886 0.15965 0.15992 0.16003 0.16018 0.16031 0.16069 0.16109 0.16187 0.16262 0.16420 0.17181 0.19124 0.20568 0.21634 0.22044 0.22473 0.23317 0.24904 0.25698 0.26450 0.27014 0.28236 0.28372 0.28693 0.29165 0.29383 0.29649 0.30786 0.31373 0.31534 0.31750 0.32020 0.32110 0.32287 0.32349 0.32585 0.32691 0.32718 0.32878 0.32949 0.32961 0.33248 0.33383 0.33707 0.33850 0.33994 0.34014 0.34067 0.34193 0.34344 0.34385 0.34433 0.34507 0.34644 0.35037 0.35535 0.36130 0.40450 0.51755 RFO step: Lambda=-1.02999124D-07. 1 2 3 0.00173255 0.00000147 0.00000000 0.00000075 0.00000020 0.00000020 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 A72 A73 A74 A75 A76 A77 A78 A79 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 D108 D109 D110 D111 2.78367 1.87227 2.84661 2.85299 2.80183 2.79805 2.82231 2.79011 2.92798 2.92371 2.09548 2.93336 2.93265 2.95355 2.11866 2.09269 2.91684 2.11845 2.08699 2.09556 2.09444 2.08454 2.08400 2.09379 2.91928 2.12201 2.09489 2.08816 2.08804 2.08709 2.08688 2.08718 2.08921 2.08990 2.08991 2.08956 2.90838 2.09560 2.09120 2.10266 2.08588 1.89438 2.02550 1.97494 2.01962 1.96168 1.98222 2.01121 1.94222 1.94204 1.89919 1.94650 1.84518 1.88466 1.90583 1.90206 1.96584 1.87474 1.89972 1.91345 1.93493 1.96413 1.89747 1.89539 1.90297 1.86698 1.92798 1.98170 1.90758 1.89892 1.88020 1.86385 1.96778 1.92309 1.91507 1.89087 1.88953 1.87484 1.92168 1.92784 1.93685 1.89234 1.89778 1.88627 1.96626 1.95744 1.87744 1.90236 1.90021 1.85597 1.92435 1.91211 1.96155 1.89123 1.89830 1.87441 1.96256 1.91958 1.91876 1.88822 1.87560 1.89746 1.93727 1.93107 1.94666 1.88041 1.88843 1.87749 1.96053 1.88971 1.92786 1.92469 1.89257 1.86632 1.96515 1.93116 1.81634 1.92518 1.93429 1.88775 -1.00028 1.16306 -3.09618 -2.13956 1.96121 -0.11327 0.25599 -1.92643 2.28229 -3.05730 -1.01428 1.11319 0.84946 2.89248 -1.26323 0.73810 -1.40054 2.80387 3.13628 0.99765 -1.08113 0.76369 -1.36296 2.85532 3.08618 0.95953 -1.10537 0.24617 -1.86870 2.35364 -2.06206 2.10626 0.04542 2.75752 -1.37152 0.66327 -1.22713 0.92702 2.96181 -1.06250 1.10390 3.13234 1.11742 -2.99937 -0.97092 -3.12169 -0.95529 1.07315 -0.91628 1.17319 -3.01831 -3.09629 -1.00682 1.08486 1.16688 -3.02684 -0.93516 0.87936 2.95926 -1.24166 -1.18088 0.89902 2.98129 3.03184 -1.17145 0.91082 1.07850 -1.02699 -3.11576 3.14118 1.03569 -1.05308 -1.08041 3.09729 1.00851 1.00466 3.09138 -1.10260 -1.11152 0.97520 3.06440 3.12567 -1.07080 1.01841 -1.04633 1.08678 3.11485 1.14004 -3.01004 -0.98197 -3.12875 -0.99564 1.03243 -3.13383 -1.00425 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-0.00009 -0.00014 -0.00003 -0.00004 -0.00003 -0.00011 0.00010 0.00011 -0.00001 0.00003 -0.00007 -0.00002 0.00000 -0.00006 0.00006 -0.00002 0.00005 0.00003 -0.00004 0.00003 0.00003 0.00005 -0.00003 0.00004 -0.00003 0.00004 0.00004 0.00002 -0.00004 0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00004 0.00013 -0.00009 0.00020 0.00009 0.00009 -0.00004 0.00003 0.00017 -0.00018 -0.00004 0.00007 0.00006 0.00032 -0.00004 -0.00020 -0.00011 -0.00004 -0.00019 0.00010 0.00003 0.00011 -0.00006 0.00000 -0.00022 -0.00001 -0.00007 -0.00004 0.00024 0.00011 0.00002 0.00001 0.00003 -0.00008 0.00007 -0.00005 0.00012 -0.00003 -0.00007 0.00007 -0.00008 -0.00001 0.00012 -0.00011 -0.00002 0.00008 -0.00013 0.00005 -0.00003 -0.00004 -0.00008 0.00003 0.00002 0.00011 -0.00001 -0.00004 0.00005 -0.00010 0.00009 0.00002 -0.00003 -0.00001 -0.00010 0.00003 0.00006 0.00005 -0.00005 0.00001 0.00012 -0.00005 -0.00014 0.00012 0.00006 -0.00001 0.00000 -0.00003 -0.00007 0.00004 0.00058 0.00058 0.00063 -0.00124 -0.00099 -0.00121 -0.00118 -0.00093 -0.00115 0.00030 0.00028 0.00043 0.00014 0.00012 0.00027 0.00094 0.00116 0.00107 0.00106 0.00128 0.00119 0.00090 0.00082 0.00074 0.00131 0.00123 0.00114 -0.00109 -0.00100 -0.00096 -0.00150 -0.00142 -0.00138 -0.00036 -0.00024 -0.00025 0.00012 0.00023 0.00022 0.00045 0.00054 0.00057 0.00033 0.00041 0.00045 0.00029 0.00037 0.00041 0.00049 0.00064 0.00057 0.00066 0.00080 0.00073 0.00077 0.00091 0.00084 0.00096 0.00096 0.00102 0.00066 0.00066 0.00072 0.00088 0.00087 0.00093 -0.00102 -0.00085 -0.00088 -0.00089 -0.00072 -0.00075 -0.00116 -0.00099 -0.00102 -0.00110 -0.00108 -0.00109 -0.00106 -0.00105 -0.00106 -0.00074 -0.00072 -0.00073 0.00035 0.00032 0.00025 0.00017 0.00014 0.00007 0.00041 0.00038 0.00031 0.00063 0.00054 0.00076 0.00063 0.00054 0.00075 0.00059 0.00050 0.00072 0.00076 0.00074 0.00075 0.00082 0.00080 0.00081 0.00078 0.00077 0.00078 2.78367 1.87226 2.84684 2.85288 2.80182 2.79797 2.82222 2.78997 2.92795 2.92367 2.09545 2.93325 2.93275 2.95366 2.11865 2.09272 2.91677 2.11843 2.08698 2.09549 2.09450 2.08452 2.08405 2.09382 2.91923 2.12204 2.09492 2.08821 2.08801 2.08713 2.08685 2.08723 2.08925 2.08992 2.08987 2.08958 2.90844 2.09561 2.09121 2.10265 2.08587 1.89447 2.02555 1.97507 2.01953 1.96188 1.98231 2.01130 1.94218 1.94208 1.89936 1.94632 1.84513 1.88472 1.90589 1.90238 1.96581 1.87454 1.89961 1.91342 1.93474 1.96423 1.89751 1.89549 1.90291 1.86699 1.92776 1.98170 1.90751 1.89888 1.88045 1.86396 1.96779 1.92311 1.91510 1.89079 1.88960 1.87478 1.92180 1.92781 1.93678 1.89241 1.89769 1.88627 1.96637 1.95733 1.87742 1.90244 1.90008 1.85602 1.92432 1.91207 1.96147 1.89127 1.89832 1.87452 1.96255 1.91954 1.91881 1.88812 1.87569 1.89748 1.93724 1.93106 1.94657 1.88044 1.88850 1.87754 1.96048 1.88972 1.92798 1.92464 1.89243 1.86643 1.96521 1.93116 1.81635 1.92515 1.93421 1.88779 -0.99971 1.16364 -3.09554 -2.14080 1.96021 -0.11447 0.25482 -1.92736 2.28114 -3.05700 -1.01401 1.11362 0.84960 2.89260 -1.26296 0.73904 -1.39938 2.80494 3.13734 0.99892 -1.07994 0.76459 -1.36214 2.85605 3.08749 0.96076 -1.10423 0.24508 -1.86971 2.35267 -2.06356 2.10484 0.04404 2.75716 -1.37176 0.66302 -1.22701 0.92725 2.96203 -1.06204 1.10444 3.13291 1.11775 -2.99895 -0.97048 -3.12140 -0.95492 1.07356 -0.91578 1.17383 -3.01775 -3.09564 -1.00602 1.08558 1.16765 -3.02592 -0.93432 0.88032 2.96021 -1.24064 -1.18022 0.89968 2.98201 3.03271 -1.17057 0.91175 1.07748 -1.02784 -3.11664 3.14029 1.03497 -1.05383 -1.08156 3.09630 1.00750 1.00356 3.09030 -1.10369 -1.11258 0.97415 3.06334 3.12493 -1.07152 1.01767 -1.04597 1.08710 3.11510 1.14021 -3.00990 -0.98190 -3.12833 -0.99526 1.03275 -3.13320 -1.00370 1.03466 0.96551 3.09500 -1.14982 -1.05218 1.07731 3.11568 -3.09280 1.02372 -1.06640 1.08087 -1.08580 3.10727 -0.95721 -3.12387 1.06919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.007010 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.374512e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 41 4 5 7 6 8 10 6 9 16 11 12 13 17 18 8 19 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 40 1.4731 0.9908 1.5064 1.5097 1.4827 1.4807 1.4935 1.4765 1.5494 1.5472 1.1089 1.5523 1.5519 1.563 1.1211 1.1074 1.5435 1.121 1.1044 1.1089 1.1083 1.1031 1.1028 1.108 1.5448 1.1229 1.1086 1.105 1.1049 1.1044 1.1043 1.1045 1.1056 1.1059 1.1059 1.1057 1.5391 1.1089 1.1066 1.1127 1.1038 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 15 4 4 5 6 6 8 2 2 2 6 6 9 2 2 2 11 11 12 3 3 3 4 4 17 2 2 2 8 8 19 3 3 3 7 7 21 4 4 4 23 23 24 3 3 3 14 14 26 5 5 5 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 10 10 10 15 15 37 1 1 1 14 14 39 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 41 5 7 7 8 10 10 6 9 16 9 16 16 11 12 13 12 13 13 4 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 108.5399 116.0528 113.1555 115.7157 112.396 113.5731 115.2339 111.2807 111.2708 108.8155 111.5264 105.721 107.9828 109.1961 108.9799 112.6346 107.4145 108.8462 109.6327 110.8635 112.5363 108.7173 108.5976 109.0322 106.9703 110.4649 113.5433 109.2961 108.8 107.7278 106.7908 112.7454 110.1852 109.7252 108.3391 108.2619 107.4203 110.1042 110.457 110.9733 108.423 108.7346 108.0756 112.6582 112.1531 107.5692 108.9974 108.8741 106.3392 110.2572 109.5557 112.3885 108.3596 108.7648 107.3957 112.4464 109.984 109.937 108.1873 107.4638 108.7167 110.9972 110.6423 111.5356 107.7394 108.1992 107.5723 112.33 108.2725 110.458 110.2764 108.436 106.932 112.595 110.6474 104.0689 110.3047 110.8264 108.1601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 41 41 41 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 2 2 2 9 9 9 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 2 2 2 19 19 19 20 20 20 3 3 3 26 26 26 27 27 27 10 10 10 37 37 37 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 39 40 6 9 16 6 9 16 11 12 13 11 12 13 8 19 20 8 19 20 4 17 18 4 17 18 7 21 22 7 21 22 14 26 27 14 26 27 3 17 18 3 17 18 3 17 18 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 21 22 3 21 22 3 21 22 15 37 38 15 37 38 15 37 38 1 39 40 1 39 40 1 39 -57.312 66.6386 -177.3978 -122.5877 112.3689 -6.4897 14.6673 -110.376 130.7654 -175.1705 -58.1142 63.781 48.6705 165.7268 -72.378 42.2897 -80.2449 160.6499 179.6956 57.1609 -61.9442 43.756 -78.0921 163.5976 176.8251 54.977 -63.3333 14.1043 -107.0689 134.8535 -118.1471 120.6797 2.6021 157.9942 -78.582 38.0026 -70.3094 53.1144 169.699 -60.8767 63.2489 179.4701 64.0235 -171.851 -55.6297 -178.8597 -54.7342 61.4871 -52.4987 67.219 -172.9366 -177.4044 -57.6867 62.1577 66.8574 -173.4249 -53.5805 50.3835 169.553 -71.1418 -67.6594 51.5102 170.8153 173.7116 -67.1189 52.1862 61.7935 -58.8423 -178.5201 179.9764 59.3406 -60.3372 -61.9028 177.4615 57.7836 57.5628 177.1228 -63.1746 -63.6853 55.8748 175.5774 179.0879 -61.3521 58.3505 -59.95 62.2679 178.4678 65.3193 -172.4628 -56.2628 -179.264 -57.0461 59.1539 -179.5553 -57.5391 59.2382 55.2836 177.2998 -65.9229 -60.3195 61.6967 178.474 -177.2476 58.6124 -61.1433 61.8824 -62.2576 177.9867 -54.8888 -179.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 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AuxInfo=1/0/N:9,11,12,13,14,10,8,7,15,6,4,5,3,2,1/E:(2,3,4)/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s2;s3s7;s4;s3;s5;s5;s5;s10;s1s14;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.843991 0.000000 5.019746 2.979383 0.000000 7.492077 1.506361 2.495431 0.000000 9.246403 1.509735 4.389530 2.558532 0.000000 6.275056 2.522700 1.480664 1.549421 3.673703 0.000000 6.890580 1.482663 2.528954 2.494775 2.533796 2.677020 0.000000 5.485981 2.486174 1.493500 2.807624 3.878648 2.471436 1.543527 0.000000 7.626140 2.520673 3.038820 1.547162 3.586572 2.560005 3.511652 3.378593 0.000000 3.875624 4.324320 1.476465 3.836651 5.638451 2.474040 3.605645 2.508111 4.416384 0.000000 9.775190 2.495985 5.265526 3.889184 1.552268 4.880517 2.905349 4.350197 4.757938 6.450657 0.000000 10.266580 2.492328 5.299566 3.008027 1.551893 4.441918 3.847285 4.957899 3.518695 6.659788 2.501964 0.000000 9.554862 2.557018 4.800876 3.142615 1.562950 3.821824 3.207234 4.567434 4.494257 5.791606 2.533725 2.545799 0.000000 2.506129 5.381401 2.514703 4.988985 6.798179 3.815348 4.555877 3.145531 5.219713 1.544816 7.449945 7.776996 7.151759 0.000000 1.473056 6.756471 3.878606 6.337145 8.106409 5.006591 5.841216 4.539832 6.660848 2.561599 8.743989 9.157570 8.276883 1.539050 0.000000 8.364797 2.139208 3.414355 1.108882 2.549201 2.135740 3.288864 3.837657 2.163946 4.602495 4.072857 2.701983 2.754948 5.879406 7.133536 0.000000 6.613074 2.788770 2.172973 2.183043 3.614143 1.121144 2.744030 2.921707 3.514594 2.747599 4.779006 4.593276 3.327965 4.256391 5.241616 2.414847 0.000000 6.327979 3.470306 2.114487 2.178557 4.533974 1.107403 3.775834 3.401441 2.758237 2.746857 5.855284 5.060884 4.584119 3.999272 5.058366 2.461091 1.791107 0.000000 6.934108 2.186970 2.822079 2.976002 2.841695 2.781217 1.121033 2.180471 4.266413 3.548967 3.230122 4.313492 2.938229 4.685415 5.766416 3.536744 2.393496 3.860961 0.000000 7.364203 2.121352 3.455330 3.417940 2.804716 3.768117 1.104385 2.154125 4.240436 4.454143 2.554297 4.103241 3.667178 5.186646 6.453120 4.183710 3.827307 4.858209 1.786526 0.000000 5.742767 2.736572 2.145505 3.083373 4.156788 3.122310 2.165477 1.108921 3.158355 3.250156 4.520799 4.996911 5.145506 3.523524 5.012286 4.182356 3.802642 3.924705 3.086771 2.444811 0.000000 4.909034 3.429970 2.139226 3.862320 4.686467 3.300074 2.164030 1.108330 4.473641 2.514628 4.925987 5.900451 5.244356 2.848813 4.054855 4.843839 3.535425 4.184139 2.462778 2.457441 1.787178 0.000000 8.601850 2.718052 4.014558 2.187184 3.440932 3.515378 3.936223 4.068248 1.103091 5.442537 4.496481 2.968030 4.557621 6.209810 7.684927 2.544316 4.347627 3.784288 4.776015 4.463336 3.699184 5.163544 0.000000 6.870433 2.839128 2.691491 2.191470 4.143881 2.794376 3.436681 2.893488 1.102803 4.036100 5.080535 4.284335 5.165194 4.552598 6.049383 3.085552 3.845087 3.072394 4.314451 4.060773 2.413651 3.914922 1.789380 0.000000 7.759660 3.482032 3.469920 2.201931 4.446544 2.840153 4.439399 4.171542 1.107985 4.650901 5.741141 4.235788 5.133350 5.444488 6.784448 2.472517 3.810691 2.583523 5.062838 5.261619 4.023992 5.224554 1.797095 1.789424 0.000000 4.131522 4.517672 2.165934 4.283587 5.667694 2.928283 3.562251 2.766668 5.145293 1.122921 6.346547 6.872214 5.621830 2.185587 2.767292 4.964170 2.774607 3.384307 3.193590 4.334941 3.716460 2.474967 6.110891 4.855180 5.480781 0.000000 4.179073 4.836822 2.096905 4.041313 6.076853 2.544382 4.368424 3.426860 4.586198 1.108569 7.076676 6.973529 6.067902 2.173329 2.799854 4.614888 2.775709 2.372507 4.234022 5.324397 4.127259 3.591308 5.670166 4.367428 4.566264 1.786136 0.000000 9.685217 2.670887 5.335406 4.092500 2.195074 5.169221 3.047051 4.264819 4.641122 6.595211 1.105007 2.803042 3.501888 7.409399 8.778778 4.470208 5.280239 6.140305 3.677759 2.473122 4.169131 4.845231 4.265127 4.794404 5.698283 6.606857 7.303910 0.000000 10.863629 3.447623 6.298918 4.713104 2.186011 5.781433 3.981762 5.445038 5.552413 7.480166 1.104941 2.655816 2.822176 8.529169 9.807652 4.692284 5.609606 6.698334 4.192941 3.635745 5.607307 6.017974 5.158020 5.987001 6.476727 7.346516 8.051746 1.791954 0.000000 9.413011 2.869164 5.215752 4.299164 2.221552 4.980061 2.718263 4.199338 5.338631 6.219536 1.104441 3.487383 2.741918 7.200478 8.385038 4.572715 4.716402 6.028680 2.770306 2.213191 4.541738 4.547946 5.261907 5.547108 6.324233 5.939426 6.918874 1.796109 1.780555 0.000000 10.188213 2.788654 5.182916 2.707297 2.221853 4.129684 4.241113 5.153579 3.105293 6.514353 3.493321 1.104328 2.834949 7.683940 9.037257 2.104969 4.349378 4.529146 4.658364 4.730522 5.227187 6.172358 2.620366 4.062891 3.572444 6.828199 6.660467 3.816429 3.699419 4.384776 0.000000 10.301614 2.727714 5.468522 3.323962 2.190856 4.837108 4.040570 4.985294 3.406854 6.906142 2.726553 1.104489 3.510274 7.851917 9.307867 3.295169 5.187841 5.461101 4.739529 4.132239 4.780467 5.940761 2.614100 4.010229 4.216468 7.219722 7.304110 2.571055 2.953111 3.787200 1.789090 0.000000 11.277136 3.455544 6.311599 4.034186 2.191052 5.396670 4.688602 5.929290 4.600968 7.625778 2.734741 1.105560 2.763707 8.791807 10.139328 3.582021 5.403172 6.003473 5.017450 4.831956 6.012886 6.811016 4.004438 5.387344 5.252283 7.749786 7.924385 3.180240 2.419727 3.715378 1.781739 1.796057 0.000000 9.013379 2.813758 4.570163 3.493425 2.214635 3.772020 2.918351 4.274236 4.968328 5.354797 2.816768 3.517682 1.105926 6.716316 7.724036 3.329023 3.063353 4.628690 2.299832 3.364856 5.024765 4.750429 5.206653 5.478965 5.634252 4.991842 5.700691 3.796253 3.256626 2.574445 3.848018 4.371019 3.790019 0.000000 10.626087 3.509105 5.903074 4.157391 2.210117 4.914252 4.169030 5.600125 5.407661 6.881045 2.747125 2.806953 1.105933 8.240820 9.346654 3.657458 4.391142 5.629853 3.884392 4.447512 6.131680 6.236955 5.317102 6.126787 6.029800 6.660409 7.147659 3.795727 2.585350 2.995694 3.205215 3.806549 2.567784 1.786470 0.000000 9.483987 2.864946 4.686566 2.880131 2.221325 3.455452 3.673601 4.798074 4.230232 5.625153 3.511593 2.796087 1.105747 7.065064 8.148334 2.178854 2.946872 3.993977 3.395884 4.365636 5.406200 5.559253 4.399154 5.037761 4.650568 5.552209 5.701945 4.375462 3.807374 3.797136 2.634709 3.824616 3.099975 1.791538 1.784423 0.000000 2.791941 5.574477 2.735529 4.998415 7.051437 3.963450 4.988017 3.511430 4.907244 2.165747 7.796784 7.841860 7.535247 1.108944 2.186633 5.896864 4.637627 3.952101 5.298117 5.644513 3.614581 3.479626 5.893324 4.159041 4.996633 3.093319 2.495853 7.668159 8.871787 7.692507 7.659324 7.823977 8.904484 7.247096 8.637618 7.371555 0.000000 2.708553 5.290201 2.781773 5.190881 6.699805 4.229269 4.292380 2.845698 5.409310 2.192278 7.133102 7.743314 7.195942 1.106618 2.161134 6.177610 4.662084 4.642544 4.522277 4.706826 3.086435 2.285137 6.290252 4.630197 5.824921 2.565339 3.097548 6.987483 8.232127 6.823317 7.800104 7.725396 8.744636 6.725653 8.254984 7.275491 1.780213 0.000000 2.136320 7.121179 4.181168 6.492543 8.440365 5.066913 6.360244 5.128345 6.811496 2.808612 9.236215 9.416403 8.489553 2.189803 1.112682 7.169288 5.272984 4.892863 6.224144 7.100374 5.649648 4.813247 7.885206 6.313766 6.765170 3.097966 2.588648 9.346742 10.270577 8.931864 9.172891 9.638148 10.392281 7.979517 9.560666 8.219579 2.548350 3.091612 0.000000 2.044204 6.886594 4.204413 6.632509 8.134989 5.274245 5.815312 4.681666 7.169861 2.832988 8.665490 9.320149 8.181315 2.189755 1.103799 7.395331 5.294717 5.467434 5.567671 6.361053 5.307402 4.017803 8.171742 6.619363 7.390077 2.578612 3.186397 8.776059 9.705928 8.177961 9.279247 9.540987 10.241454 7.501864 9.207491 8.128481 3.107150 2.515649 1.794997 0.000000 0.990764 7.955710 5.108128 7.496556 9.410894 6.356823 7.138000 5.657271 7.434012 4.116858 10.004274 10.310038 9.818063 2.668574 2.019806 8.381453 6.842309 6.308119 7.307213 7.638580 5.763537 5.227739 8.395494 6.630848 7.486974 4.606672 4.334583 9.848670 11.099037 9.742951 10.175631 10.277502 11.357198 9.375202 10.908779 9.698668 2.538042 2.950426 2.438263 2.875234 0.000000 1.4071819 0.2270747 0.2170602 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= 199 199 199 199 199 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9236 LenP2D= 29992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.32D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -656.257378802332 -656.371478343492 -0.114099541161 -656.624132852580 -0.252654509088 -656.628310274120 -0.004177421539 -656.633292179430 -0.004981905310 -656.633336121702 -0.000043942273 -656.633345296288 -0.000009174586 -656.633149795413 0.000195500875 -656.633150464913 -0.000000669500 -656.633150541991 -0.000000077077 -656.633150725270 -0.000000183280 -656.633150728938 -0.000000003668 -656.633150729256 -0.000000000319 -656.633150729270 -0.000000000013 -656.633150729280 -0.000000000010 -656.633150729 15 6.536098415963e+02 -3.808578798482e+03 1.357829712986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86879734e-01 -4.94311401e-01 1.22523015e-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 41 8 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 1 1 1 1 1 1 1 1 1 0.016726731 0.022403033 0.002860330 0.004625139 -0.001900036 0.014685848 -0.006907651 0.011073447 0.016891876 -0.008411601 -0.003305730 -0.002417962 -0.005445027 -0.000698592 -0.003971360 0.006852794 -0.016766759 -0.003703345 -0.007368746 0.006431126 -0.008726268 0.005846664 -0.007355502 -0.011399907 -0.004088767 -0.000948912 -0.003643108 0.006470200 -0.005946952 -0.010431730 -0.001691528 0.000298288 -0.002824408 -0.001573699 0.001095858 -0.002490173 0.001364055 0.002804109 0.002168575 -0.004947008 -0.000339043 0.002742407 -0.003483066 0.003921044 -0.000434654 0.010412507 0.006614630 -0.009234903 0.003681750 0.003960333 -0.000938311 -0.006844522 -0.000673910 0.001414329 0.000341929 -0.004114559 -0.000221475 0.007147465 0.003236122 0.001333696 0.003362238 0.006621160 0.006004387 -0.004073225 -0.002307479 0.000246723 -0.004375660 0.001483303 0.000403150 0.001056202 -0.001211688 -0.002559512 0.001137775 -0.009285241 -0.000556367 0.007717787 -0.001047245 -0.002054185 -0.000300888 0.002128573 -0.002980118 -0.002058587 -0.000742280 -0.005070533 -0.003991942 0.000449771 0.006217908 0.004607700 0.003878085 0.001602354 -0.001158714 -0.003843937 0.003273871 -0.001444374 0.001990896 -0.004859463 -0.002939854 0.002868351 0.007024342 -0.003231361 0.002785658 0.001249075 -0.004527220 0.004132341 0.005941099 0.000472607 -0.008110040 0.000972348 -0.000846814 -0.002581779 0.002264774 0.000652014 0.001644479 0.004956750 -0.005864980 -0.006269933 0.002661248 -0.004053301 -0.005542771 -0.000453913 0.007152976 -0.006828216 -0.005943395 0.022403033 0.005758488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.658198636725 -656.658276297188 -0.000077660463 -656.658274298178 0.000001999010 -656.658277157490 -0.000002859312 -656.658407780282 -0.000130622792 -656.658408280912 -0.000000500630 -656.658408263680 0.000000017232 -656.658408297905 -0.000000034225 -656.658408298699 -0.000000000794 -656.658408298757 -0.000000000058 -656.658408298755 0.000000000003 -656.658408299 11 6.531909172490e+02 -3.730661848611e+03 1.319169092160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752795 -13.980408 -13.974681 -9.939058 -9.935943 -9.920996 -9.920295 -9.914384 -9.913348 -9.913023 -9.891263 -9.878963 -9.878855 -9.876902 -9.865948 -0.918024 -0.848622 -0.811506 -0.718703 -0.694461 -0.693605 -0.632305 -0.617193 -0.614355 -0.607610 -0.573325 -0.554017 -0.525968 -0.500114 -0.464219 -0.445850 -0.438057 -0.430258 -0.417866 -0.406721 -0.394723 -0.387154 -0.380536 -0.374197 -0.364752 -0.360412 -0.347228 -0.339827 -0.337896 -0.330006 -0.328126 -0.319008 -0.315222 -0.312294 -0.311778 -0.298427 -0.296289 -0.290701 -0.283505 -0.277237 -0.272062 -0.262518 -0.212659 -0.152917 -0.146634 0.042978 0.062111 0.078362 0.084605 0.090348 0.098274 0.103816 0.106467 0.114059 0.119007 0.122575 0.125349 0.126194 0.131505 0.135331 0.142338 0.149115 0.149748 0.156222 0.164582 0.169099 0.174188 0.175928 0.178513 0.182268 0.184566 0.189710 0.191211 0.198500 0.205108 0.210845 0.213734 0.215269 0.226862 0.229927 0.235403 0.241985 0.246439 0.254387 0.262966 0.274544 0.277410 0.284010 0.290326 0.293636 0.299457 0.308577 0.319941 0.338025 0.343577 0.350988 0.354455 0.368620 0.376136 0.382160 0.383442 0.385890 0.390354 0.400928 0.407043 0.421706 0.427812 0.428166 0.434916 0.456601 0.464582 0.481438 0.488789 0.513351 0.523936 0.536736 0.556358 0.566911 0.596265 0.599697 0.634256 0.668348 0.702566 0.747929 0.754718 0.762275 0.793913 0.842556 0.854655 0.856397 0.877784 0.884281 0.886739 0.922507 0.948832 0.952389 0.964769 0.975173 0.983648 0.992227 1.009148 1.020625 1.034472 1.045953 1.052818 1.071094 1.084774 1.088304 1.102663 1.117162 1.128716 1.130996 1.146293 1.152536 1.162970 1.171681 1.174609 1.189955 1.203607 1.216373 1.251005 1.252984 1.287851 1.312240 1.313905 1.328633 1.370112 1.420022 1.487322 1.591108 1.650130 1.709143 22.460649 22.507774 22.546978 22.583570 22.590933 22.642161 22.650125 22.653131 22.655505 22.661883 22.685718 22.703673 31.560237 31.578382 41.488782 29.119157 22.049060 22.049112 15.960221 15.962517 15.959289 15.958728 15.957540 15.957866 15.957545 15.956654 15.956376 15.956021 15.955890 15.956098 2.543952 1.624531 1.750072 1.405236 1.467500 1.502238 1.538689 1.383217 1.327892 1.457361 1.571532 1.430328 1.397396 1.396371 1.216202 1.357854 1.063545 1.187617 1.218871 1.154654 1.286977 1.017872 1.022106 1.215771 1.119135 1.073481 1.156537 1.233068 1.122969 1.285043 1.137015 1.131318 1.123393 1.208780 1.259047 1.196295 1.257150 1.265131 1.269608 1.593556 1.491874 1.736038 2.227713 1.723475 1.734974 1.465618 1.108056 1.323401 1.439166 1.296424 1.132910 1.117633 1.155152 1.204717 1.063826 1.114044 1.265691 1.132373 1.250644 1.349329 1.466532 1.250500 1.172724 1.209751 1.146025 1.435126 1.229020 1.157370 1.043192 1.155194 1.219701 1.266121 1.155687 1.257981 1.273204 1.545387 1.458711 1.468639 1.377992 1.476852 1.387091 1.566202 1.488061 1.529474 1.536939 1.490656 1.381530 1.518256 1.266971 1.169281 1.211046 1.457660 1.604981 1.651915 1.754658 1.674088 1.894080 1.898894 1.821418 2.025986 1.942267 1.837992 1.669852 2.075031 2.206488 2.511677 2.282391 2.483349 2.833529 1.929167 2.275508 2.181059 2.367120 2.360047 2.022391 1.523902 1.960981 1.919460 1.884348 1.984717 1.970244 2.369841 2.136501 2.314434 2.472661 2.434738 2.575580 2.753832 3.083655 2.605975 2.776535 2.846329 2.924453 2.796119 2.998228 2.995097 2.910582 3.008178 2.911161 2.953623 2.787874 2.686364 2.760082 2.741285 2.656706 2.734196 2.652305 2.675134 2.645616 2.635434 2.661494 2.650645 2.665036 2.706796 2.662760 2.704408 2.688228 2.692103 2.879986 2.667459 2.686365 2.678137 2.993857 2.870336 2.884671 2.731791 2.901593 3.180429 3.269772 4.267301 4.515130 3.672600 57.408089 57.410691 57.408101 57.408934 57.396828 57.397276 57.385517 57.390790 57.389519 57.380528 57.389186 57.391701 80.072164 80.070968 105.851531 6.531909172490D+02 PT6361.700S 2017-12-19T18:48:27.000+01:00 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 41 O 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 H H H H H H H H H -0.428118 -0.126423 -0.040649 -0.045917 0.300825 -0.424621 -0.368354 -0.489518 -0.732996 -0.330940 -0.734936 -0.727658 -0.703635 -0.416526 -0.333672 0.192034 0.193030 0.219891 0.190827 0.215736 0.219052 0.221769 0.235230 0.215919 0.210729 0.174002 0.207688 0.233649 0.219743 0.209998 0.204657 0.234378 0.212291 0.211497 0.216742 0.209256 0.209355 0.216794 0.187650 0.208524 0.332695 0.00000 -9.92100 -9.92029 -9.91438 -9.91335 -9.91302 -9.89126 -9.87896 -9.87885 -9.87690 -9.86595 -0.91802 -0.84862 -0.81151 -0.71870 -0.69446 -0.69360 -0.63230 -0.61719 -0.61436 -0.60761 -0.57333 -0.55402 -0.52597 -0.50011 -0.46422 -0.44585 -0.43806 -0.43026 -0.41787 -0.40672 -0.39472 -0.38715 -0.38054 -0.37420 -0.36475 -0.36041 -0.34723 -0.33983 -0.33790 -0.33001 -0.32813 -0.31901 -0.31522 -0.31229 -0.31178 -0.29843 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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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13238 0.85948 0.94889 0.90499 1.14481 1.19828 1.08717 0.41890 0.43000 0.31137 1.15937 0.83092 0.82016 0.78429 0.88995 0.89332 1.23012 0.06519 0.03861 0.41309 1.15933 0.83096 0.82465 0.73777 0.91632 0.97994 1.13032 0.08438 0.11587 0.29315 1.17438 0.81405 0.73094 0.58243 0.88754 0.80426 0.88743 0.05088 0.06009 0.04652 1.17449 0.81404 0.73880 0.44699 0.78285 0.87520 0.85336 -0.00765 -0.00695 0.01634 1.17434 0.81412 0.73001 0.65387 0.84132 0.89336 0.89213 0.08852 0.17380 0.16393 1.17431 0.81416 0.72942 0.64116 0.84377 0.87564 0.91549 0.05902 0.13441 0.19694 1.17432 0.81415 0.72960 0.65289 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0.27211 0.49108 0.17867 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 41 O 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 H H H H H H H H H -0.436270 -0.125005 -0.072679 -0.038542 0.312524 -0.425416 -0.384328 -0.417012 -0.715372 -0.333770 -0.750249 -0.715479 -0.711527 -0.399130 -0.314542 0.187134 0.186853 0.220279 0.167773 0.229267 0.221335 0.192178 0.228497 0.244819 0.187242 0.174624 0.202205 0.230425 0.211521 0.221684 0.214152 0.225474 0.204169 0.214021 0.213285 0.208557 0.201561 0.218401 0.179818 0.211272 0.330249 0.00000 -7.39095732e-01 -4.15937789e-01 3.73284385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8786 -1.0572 0.9488 2.3552 -109.0006 -94.1833 -96.2648 -9.5976 -4.1598 -0.5171 -9.1843 5.6329 3.5515 -9.5976 -4.1598 -0.5171 -129.5789 0.6357 -12.4085 0.4248 -61.6622 -30.4784 18.6278 4.0160 -0.1946 2.4851 -6519.6052 -749.2149 -565.9170 -394.2940 -328.4254 40.8307 -56.9938 -75.3468 -51.6412 -1101.0152 -975.9643 -221.2203 3.2977 -22.2215 14.1267 0 -656.6584083 5.677E-9 2.06E-5 -6.8283346,4.1879136,2.640421,-7.1356101,-3.0927396,-0.3844406 C01 [X(C12H26N2O1)] -0.7390957 -0.4159378 0.3732844 @ -0.000000567 -0.000033113 0.000007737 0.000007119 0.000071636 -0.000003512 -0.000010325 0.000011398 -0.000026229 0.000010524 -0.000090996 -0.000004060 0.000053200 0.000021795 -0.000035501 -0.000007591 -0.000007567 0.000033362 0.000016701 0.000061101 -0.000007738 -0.000055378 -0.000008985 0.000007008 -0.000013810 0.000013827 0.000016788 0.000006990 0.000013514 -0.000011443 -0.000029279 -0.000013304 -0.000001481 -0.000042290 -0.000001246 0.000021538 -0.000025031 0.000005890 0.000032176 -0.000053320 -0.000031979 -0.000010652 0.000034006 0.000001956 0.000011609 0.000018478 -0.000008385 0.000001297 -0.000000824 -0.000002790 0.000000413 -0.000003180 -0.000021006 -0.000001226 0.000011727 -0.000013026 -0.000015045 -0.000027349 0.000005645 -0.000001916 0.000011525 0.000000827 0.000041345 0.000024147 0.000004570 -0.000003181 0.000004969 -0.000004815 0.000010516 0.000011412 -0.000008002 -0.000007622 -0.000009513 -0.000003686 0.000008921 -0.000019654 0.000006212 0.000004831 0.000005752 -0.000014364 -0.000003419 0.000002525 -0.000004404 -0.000016998 0.000018396 0.000000892 -0.000007941 0.000032269 0.000007564 0.000002347 0.000007516 0.000018408 -0.000016670 0.000006078 0.000001700 -0.000015836 -0.000013417 0.000009930 0.000001606 0.000008665 0.000015893 -0.000004514 0.000014332 0.000015217 -0.000014692 -0.000008052 0.000006347 -0.000011450 -0.000001938 -0.000017439 0.000014328 0.000030486 0.000001515 0.000005763 -0.000000772 -0.000002472 -0.000006028 -0.000016616 -0.000009462 0.000002485 0.000002086 0.000001203 0.000003081 188.1411999999999 AuxInfo=1/0/N:9,11,12,13,14,10,8,7,15,6,4,5,3,2,1/E:(2,3,4)/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s2;s3s7;s4;s3;s5;s5;s5;s10;s1s14;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000233351 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:9,11,12,13,14,10,8,7,15,6,4,5,3,2,1/E:(2,3,4)/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s2;s3s7;s4;s3;s5;s5;s5;s10;s1s14;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11292.inp" -scrdir="/scratch/" chk=000233351-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 000233351 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 16 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 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000332 0.000087 0.091399 0.027028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.138217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.6434100551 202 464 202 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 188.1411999999999 AuxInfo=1/0/N:9,11,12,13,14,10,8,7,15,6,4,5,3,2,1/E:(2,3,4)/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s2;s3s7;s4;s3;s5;s5;s5;s10;s1s14;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.843991 0.000000 5.019747 2.979382 0.000000 7.492078 1.506361 2.495431 0.000000 9.246404 1.509735 4.389530 2.558532 0.000000 6.275056 2.522700 1.480663 1.549422 3.673704 0.000000 6.890581 1.482662 2.528955 2.494776 2.533795 2.677019 0.000000 5.485982 2.486173 1.493500 2.807624 3.878648 2.471436 1.543528 0.000000 7.626140 2.520673 3.038820 1.547161 3.586572 2.560006 3.511652 3.378593 0.000000 3.875624 4.324319 1.476465 3.836651 5.638450 2.474040 3.605645 2.508110 4.416384 0.000000 9.775190 2.495986 5.265526 3.889184 1.552268 4.880517 2.905349 4.350197 4.757938 6.450656 0.000000 10.266581 2.492329 5.299566 3.008027 1.551894 4.441918 3.847285 4.957900 3.518695 6.659788 2.501964 0.000000 9.554862 2.557018 4.800876 3.142616 1.562950 3.821825 3.207234 4.567434 4.494257 5.791606 2.533725 2.545799 0.000000 2.506129 5.381401 2.514704 4.988985 6.798180 3.815348 4.555878 3.145531 5.219714 1.544816 7.449946 7.776997 7.151760 0.000000 1.473056 6.756470 3.878606 6.337145 8.106409 5.006591 5.841217 4.539832 6.660847 2.561598 8.743989 9.157570 8.276883 1.539050 0.000000 8.364797 2.139207 3.414354 1.108882 2.549201 2.135740 3.288864 3.837657 2.163946 4.602495 4.072857 2.701983 2.754949 5.879406 7.133536 0.000000 6.613074 2.788770 2.172973 2.183044 3.614144 1.121144 2.744031 2.921708 3.514594 2.747599 4.779006 4.593277 3.327966 4.256391 5.241616 2.414847 0.000000 6.327979 3.470306 2.114487 2.178557 4.533974 1.107403 3.775834 3.401441 2.758237 2.746857 5.855285 5.060885 4.584120 3.999272 5.058366 2.461092 1.791108 0.000000 6.934108 2.186970 2.822079 2.976003 2.841695 2.781216 1.121033 2.180471 4.266412 3.548966 3.230122 4.313492 2.938230 4.685415 5.766416 3.536744 2.393496 3.860962 0.000000 7.364204 2.121352 3.455331 3.417940 2.804716 3.768117 1.104385 2.154126 4.240436 4.454143 2.554297 4.103241 3.667178 5.186647 6.453121 4.183710 3.827307 4.858209 1.786526 0.000000 5.742768 2.736572 2.145505 3.083374 4.156788 3.122310 2.165477 1.108920 3.158356 3.250156 4.520799 4.996912 5.145506 3.523524 5.012286 4.182356 3.802642 3.924705 3.086771 2.444811 0.000000 4.909035 3.429970 2.139227 3.862321 4.686467 3.300074 2.164031 1.108331 4.473642 2.514627 4.925987 5.900452 5.244356 2.848813 4.054854 4.843839 3.535425 4.184140 2.462777 2.457442 1.787178 0.000000 8.601850 2.718052 4.014558 2.187184 3.440932 3.515378 3.936223 4.068248 1.103090 5.442537 4.496481 2.968030 4.557621 6.209810 7.684927 2.544316 4.347627 3.784288 4.776015 4.463336 3.699185 5.163545 0.000000 6.870434 2.839127 2.691491 2.191470 4.143881 2.794376 3.436681 2.893488 1.102803 4.036099 5.080534 4.284335 5.165194 4.552599 6.049383 3.085552 3.845087 3.072394 4.314450 4.060774 2.413652 3.914923 1.789379 0.000000 7.759660 3.482032 3.469919 2.201931 4.446544 2.840154 4.439399 4.171542 1.107985 4.650901 5.741141 4.235789 5.133350 5.444487 6.784447 2.472517 3.810691 2.583522 5.062838 5.261619 4.023992 5.224555 1.797095 1.789423 0.000000 4.131522 4.517672 2.165934 4.283587 5.667693 2.928282 3.562251 2.766668 5.145293 1.122921 6.346547 6.872214 5.621830 2.185587 2.767292 4.964169 2.774606 3.384306 3.193590 4.334941 3.716459 2.474967 6.110891 4.855180 5.480780 0.000000 4.179074 4.836821 2.096906 4.041313 6.076853 2.544382 4.368424 3.426860 4.586198 1.108570 7.076676 6.973530 6.067902 2.173329 2.799854 4.614888 2.775708 2.372507 4.234022 5.324398 4.127259 3.591308 5.670166 4.367428 4.566264 1.786136 0.000000 9.685218 2.670887 5.335406 4.092500 2.195073 5.169220 3.047050 4.264818 4.641122 6.595211 1.105007 2.803042 3.501887 7.409399 8.778777 4.470207 5.280239 6.140305 3.677759 2.473121 4.169131 4.845231 4.265127 4.794404 5.698283 6.606856 7.303910 0.000000 10.863630 3.447623 6.298918 4.713103 2.186010 5.781433 3.981761 5.445038 5.552413 7.480165 1.104941 2.655815 2.822176 8.529169 9.807652 4.692283 5.609606 6.698333 4.192940 3.635744 5.607307 6.017974 5.158019 5.987001 6.476727 7.346516 8.051746 1.791954 0.000000 9.413011 2.869164 5.215752 4.299164 2.221551 4.980061 2.718263 4.199338 5.338630 6.219536 1.104440 3.487383 2.741918 7.200479 8.385038 4.572714 4.716402 6.028680 2.770307 2.213191 4.541737 4.547946 5.261907 5.547107 6.324233 5.939426 6.918874 1.796108 1.780554 0.000000 10.188213 2.788654 5.182916 2.707297 2.221854 4.129684 4.241113 5.153579 3.105293 6.514353 3.493322 1.104328 2.834950 7.683940 9.037256 2.104969 4.349378 4.529146 4.658364 4.730523 5.227187 6.172358 2.620365 4.062890 3.572444 6.828198 6.660467 3.816429 3.699419 4.384776 0.000000 10.301615 2.727714 5.468522 3.323962 2.190856 4.837109 4.040570 4.985295 3.406854 6.906142 2.726553 1.104490 3.510275 7.851918 9.307867 3.295170 5.187842 5.461101 4.739529 4.132240 4.780467 5.940762 2.614100 4.010229 4.216468 7.219722 7.304110 2.571055 2.953112 3.787200 1.789090 0.000000 11.277137 3.455545 6.311599 4.034186 2.191052 5.396670 4.688601 5.929290 4.600968 7.625778 2.734742 1.105560 2.763707 8.791807 10.139328 3.582021 5.403173 6.003473 5.017450 4.831956 6.012886 6.811016 4.004438 5.387344 5.252283 7.749785 7.924385 3.180240 2.419727 3.715378 1.781740 1.796058 0.000000 9.013379 2.813758 4.570163 3.493426 2.214635 3.772020 2.918350 4.274236 4.968328 5.354797 2.816768 3.517683 1.105926 6.716317 7.724036 3.329023 3.063353 4.628691 2.299832 3.364856 5.024765 4.750429 5.206654 5.478965 5.634252 4.991841 5.700691 3.796253 3.256626 2.574446 3.848018 4.371020 3.790019 0.000000 10.626088 3.509106 5.903074 4.157392 2.210117 4.914253 4.169030 5.600126 5.407661 6.881045 2.747125 2.806954 1.105933 8.240820 9.346654 3.657459 4.391142 5.629854 3.884393 4.447512 6.131681 6.236956 5.317102 6.126787 6.029801 6.660409 7.147660 3.795727 2.585349 2.995694 3.205216 3.806550 2.567784 1.786470 0.000000 9.483987 2.864946 4.686566 2.880131 2.221325 3.455452 3.673601 4.798074 4.230232 5.625153 3.511594 2.796088 1.105748 7.065064 8.148334 2.178854 2.946872 3.993977 3.395885 4.365636 5.406200 5.559253 4.399154 5.037761 4.650568 5.552208 5.701944 4.375462 3.807374 3.797136 2.634710 3.824617 3.099975 1.791538 1.784423 0.000000 2.791942 5.574476 2.735529 4.998415 7.051437 3.963449 4.988017 3.511430 4.907244 2.165746 7.796784 7.841860 7.535247 1.108943 2.186632 5.896863 4.637627 3.952100 5.298116 5.644513 3.614581 3.479626 5.893324 4.159041 4.996633 3.093319 2.495852 7.668159 8.871786 7.692507 7.659323 7.823977 8.904484 7.247095 8.637618 7.371554 0.000000 2.708554 5.290200 2.781774 5.190881 6.699804 4.229269 4.292381 2.845697 5.409310 2.192277 7.133102 7.743315 7.195942 1.106618 2.161134 6.177609 4.662084 4.642544 4.522277 4.706826 3.086435 2.285137 6.290252 4.630197 5.824920 2.565339 3.097548 6.987482 8.232127 6.823317 7.800104 7.725396 8.744636 6.725653 8.254984 7.275491 1.780213 0.000000 2.136320 7.121179 4.181168 6.492543 8.440365 5.066913 6.360244 5.128344 6.811496 2.808612 9.236215 9.416403 8.489553 2.189803 1.112682 7.169287 5.272983 4.892863 6.224143 7.100375 5.649648 4.813247 7.885206 6.313766 6.765169 3.097966 2.588648 9.346742 10.270576 8.931864 9.172890 9.638148 10.392281 7.979516 9.560666 8.219578 2.548349 3.091612 0.000000 2.044204 6.886594 4.204414 6.632510 8.134989 5.274245 5.815313 4.681667 7.169861 2.832988 8.665490 9.320149 8.181316 2.189755 1.103800 7.395331 5.294717 5.467435 5.567671 6.361054 5.307402 4.017803 8.171742 6.619364 7.390077 2.578613 3.186398 8.776059 9.705928 8.177962 9.279247 9.540988 10.241454 7.501864 9.207491 8.128481 3.107150 2.515650 1.794997 0.000000 0.990764 7.955709 5.108128 7.496556 9.410894 6.356823 7.138000 5.657271 7.434012 4.116858 10.004274 10.310038 9.818063 2.668573 2.019805 8.381453 6.842309 6.308118 7.307212 7.638580 5.763536 5.227738 8.395493 6.630848 7.486973 4.606672 4.334583 9.848670 11.099036 9.742951 10.175630 10.277502 11.357198 9.375202 10.908779 9.698668 2.538042 2.950426 2.438263 2.875233 0.000000 C12H26N2O 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 0 188.1411999999999 AuxInfo=1/0/N:9,11,12,13,14,10,8,7,15,6,4,5,3,2,1/E:(2,3,4)/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s2;s3s7;s4;s3;s5;s5;s5;s10;s1s14;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4071818 0.2270747 0.2170602 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= 10153 NPrTT= 49848 LenC2= 9236 LenP2D= 29992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.32D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 196 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -656.287432128510 -656.395148784592 -0.107716656082 -656.647003469692 -0.251854685100 -656.652861764836 -0.005858295144 -656.658300208628 -0.005438443792 -656.658328590740 -0.000028382113 -656.658337346896 -0.000008756155 -656.658382618672 -0.000045271777 -656.658382818759 -0.000000200087 -656.658382964112 -0.000000145353 -656.658383025581 -0.000000061469 -656.658383028311 -0.000000002730 -656.658383028407 -0.000000000096 -656.658383028434 -0.000000000027 -656.658383028449 -0.000000000015 -656.658383028 15 6.531909795483e+02 -3.730661980913e+03 1.319169208282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391208. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.34D+02 1.61D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 7.41D+00 3.59D-01. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.97D-02 1.68D-02. 123 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 4.58D-06 1.82D-04. 49 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 1.70D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 9.95D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 544 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.498 -1.155 135.915 1.935 -0.746 127.506 237.723 1.131 225.258 5.464 1.114 217.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2773.800S 2017-12-19T19:00:10.000+01:00 -18.75280 -13.98042 -13.97465 -9.93906 -9.93594 -9.92099 -9.92030 -9.91439 -9.91335 -9.91301 -9.89126 -9.87897 -9.87885 -9.87690 -9.86594 -0.91802 -0.84862 -0.81150 -0.71870 -0.69446 -0.69360 -0.63230 -0.61719 -0.61436 -0.60761 -0.57333 -0.55402 -0.52597 -0.50011 -0.46422 -0.44585 -0.43806 -0.43026 -0.41786 -0.40672 -0.39473 -0.38716 -0.38053 -0.37420 -0.36475 -0.36041 -0.34723 -0.33983 -0.33790 -0.33000 -0.32813 -0.31901 -0.31522 -0.31229 -0.31178 -0.29843 -0.29629 -0.29070 -0.28351 -0.27723 -0.27206 -0.26252 -0.21266 -0.15292 -0.14662 0.04298 0.06211 0.07836 0.08460 0.09034 0.09827 0.10381 0.10647 0.11405 0.11900 0.12257 0.12535 0.12619 0.13150 0.13533 0.14234 0.14911 0.14974 0.15622 0.16458 0.16910 0.17419 0.17593 0.17851 0.18227 0.18457 0.18971 0.19123 0.19850 0.20511 0.21085 0.21373 0.21526 0.22686 0.22993 0.23540 0.24199 0.24644 0.25439 0.26296 0.27454 0.27741 0.28400 0.29033 0.29364 0.29946 0.30858 0.31994 0.33802 0.34357 0.35096 0.35445 0.36862 0.37613 0.38216 0.38344 0.38589 0.39035 0.40093 0.40704 0.42171 0.42782 0.42817 0.43492 0.45659 0.46458 0.48145 0.48879 0.51335 0.52392 0.53673 0.55638 0.56689 0.59627 0.59969 0.63426 0.66835 0.70254 0.74793 0.75472 0.76227 0.79390 0.84256 0.85466 0.85641 0.87778 0.88431 0.88674 0.92250 0.94885 0.95238 0.96477 0.97516 0.98365 0.99223 1.00916 1.02062 1.03449 1.04597 1.05282 1.07110 1.08478 1.08830 1.10266 1.11717 1.12872 1.13100 1.14629 1.15254 1.16296 1.17168 1.17461 1.18995 1.20360 1.21638 1.25101 1.25299 1.28786 1.31225 1.31391 1.32864 1.37012 1.42002 1.48731 1.59114 1.65013 1.70914 22.46065 22.50777 22.54698 22.58357 22.59093 22.64216 22.65013 22.65313 22.65551 22.66188 22.68573 22.70367 31.56022 31.57841 41.48878 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 41 O 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 H H H H H H H H H -0.436265 -0.124946 -0.072674 -0.038534 0.312620 -0.425555 -0.384356 -0.416995 -0.715368 -0.333816 -0.750332 -0.715444 -0.711584 -0.399094 -0.314546 0.187144 0.186912 0.220300 0.167807 0.229255 0.221341 0.192164 0.228492 0.244814 0.187227 0.174645 0.202214 0.230433 0.211515 0.221676 0.214139 0.225458 0.204165 0.214044 0.213276 0.208582 0.201558 0.218397 0.179817 0.211267 0.330248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.106017 -0.124946 -0.072674 0.148611 0.312620 -0.018343 0.012706 -0.003490 -0.054835 0.043043 -0.086709 -0.071682 -0.075682 0.020861 0.076538 0.00000 7.21933318e-01 2.49317984e-01 5.24597668e-01 1.79497931e+02 -1.15455675e+00 1.35915234e+02 1.93549274e+00 -7.45637328e-01 1.27505565e+02 -14.6541 -8.8862 0.0000 0.0006 0.0009 7.9869 21.3770 45.0671 65.2592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2498 45.0396 65.2058 86.5978 88.6241 128.2047 152.6696 178.6766 179.5600 192.6609 215.2196 217.7733 240.1551 263.2786 271.9959 290.3145 309.5885 326.7117 339.7867 354.5336 362.1176 389.4569 403.8184 455.5317 469.1999 477.9553 494.7487 523.4856 629.8482 690.0729 763.0889 770.0854 778.1503 859.6470 871.8160 891.4505 898.7002 915.9033 934.0580 939.1790 948.6927 966.7320 991.6944 1012.2158 1019.5847 1042.7218 1052.4826 1058.3505 1072.1324 1083.9270 1097.1023 1121.3278 1140.1272 1145.0697 1154.4448 1199.0120 1201.8823 1220.6314 1235.8488 1242.8476 1254.8721 1271.5610 1276.7625 1281.3475 1301.4808 1313.5846 1328.7341 1333.2748 1344.1463 1359.6491 1364.0270 1372.0211 1374.8626 1378.2012 1382.8428 1393.4534 1397.0543 1454.5153 1459.0825 1460.9272 1462.4936 1466.8406 1471.4367 1473.0088 1477.1969 1479.2083 1479.7688 1483.1288 1488.8442 1499.0721 1503.0982 2820.2105 2828.7249 2845.6100 2944.0605 2958.1387 2972.1030 2973.9798 2979.1522 2980.0093 2983.9871 2984.6122 2997.9584 3004.3297 3012.6434 3032.5895 3044.0700 3066.4333 3068.5780 3071.2965 3074.5330 3075.5123 3081.8880 3084.2604 3089.0233 3104.0758 3559.3536 3.8971 4.3458 1.8795 2.8447 2.8711 3.0837 2.2763 1.7172 1.6547 1.0754 2.8624 2.3536 1.0607 3.0446 1.9752 1.2787 2.2700 1.1820 2.4244 2.1148 2.3394 2.4901 2.3554 3.0387 2.9811 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