Gaussian 09 GINC-KIMIK2029 CBGUSER 000214436 EM64L-G09RevD.01 25-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 260.2053999999998 0 1 AuxInfo=1/0/N:19,21,20,17,18,15,16,13,14,11,12,4,8,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ON2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2s4;s3s4;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s3;s15s16;s17s18;s4;s4;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21042.inp" -scrdir="/scratch/" chk=000214436.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 000214436 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 16 14 14 12 12 12 12 12 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 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 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 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 4 5 5 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 5 7 6 7 8 19 26 7 8 22 23 6 9 10 24 25 11 12 13 14 15 27 16 28 17 29 18 30 20 31 20 32 21 33 21 34 35 36 37 38 39 1.4075 1.4147 1.4201 1.3248 1.4946 1.4892 1.0269 1.4771 1.5416 1.1163 1.1137 1.387 1.4522 1.4619 1.1131 1.1127 1.406 1.4063 1.4057 1.4054 1.3963 1.0911 1.3962 1.0907 1.3965 1.0898 1.3968 1.0911 1.399 1.0893 1.3989 1.0892 1.3989 1.0887 1.3986 1.0888 1.1002 1.1028 1.103 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 8 19 7 7 7 8 8 22 1 1 6 2 2 5 1 1 2 3 3 3 4 4 24 5 5 11 6 6 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 3 3 3 35 35 36 15 15 16 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 7 19 26 26 8 22 23 22 23 23 6 9 9 5 10 10 2 4 4 4 24 25 24 25 25 11 12 12 13 14 14 15 27 27 16 28 28 17 29 29 18 30 30 20 31 31 20 32 32 21 33 33 21 34 34 35 36 37 36 37 37 16 38 38 18 39 39 104.9885 106.6296 111.5921 109.4131 108.9797 110.9762 110.4961 109.5083 109.7074 110.6347 105.377 107.9742 115.302 136.7162 108.4529 121.1246 130.4174 111.9482 115.1345 132.9167 107.8465 108.9218 113.8164 109.5995 110.0163 106.5924 120.016 120.0679 119.9145 120.1459 120.0397 119.8121 119.7618 120.0416 120.1962 119.8632 119.6124 120.524 119.8799 120.0406 120.0777 119.889 119.6329 120.4755 120.271 119.7533 119.9754 120.1705 119.8256 120.0039 120.2421 119.7886 119.9688 120.2309 119.7792 119.9896 115.0858 108.5233 109.5225 108.4015 108.132 106.8677 120.0163 119.9882 119.9953 119.9409 120.0234 120.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 7 7 6 6 19 19 19 26 26 26 8 8 8 26 26 26 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 1 1 9 9 1 1 6 6 2 2 5 5 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 7 7 6 6 7 7 8 8 8 8 8 8 19 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 9 2 4 5 10 1 4 4 24 25 4 24 25 35 36 37 35 36 37 1 2 1 2 1 2 3 24 25 3 24 25 3 24 25 2 10 2 10 11 12 11 12 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 20 31 20 31 20 32 20 32 21 33 21 33 21 34 21 34 16 38 16 38 15 38 15 38 18 39 18 39 17 39 17 39 -0.6243 178.5438 0.1815 -179.5853 -0.7177 178.5429 0.3233 -179.965 -171.0959 -52.2209 66.5485 68.218 -172.907 -54.1377 -58.1691 -179.7998 63.8743 62.7701 -58.8606 -175.1865 -128.0009 52.2944 -6.0717 174.2237 109.5715 -70.1332 178.757 60.3153 -56.5778 56.3687 -62.073 -178.9661 -59.4715 -177.9132 65.1937 0.8367 -178.332 -178.0663 2.7651 -148.3433 31.1947 30.5024 -149.9596 -141.7223 37.7179 37.3565 -143.2033 -179.8659 0.3558 0.5954 -179.1829 179.9328 -0.2812 -0.5287 179.2573 -179.813 0.6759 0.7455 -178.7655 179.7705 -0.8005 -0.7875 178.6416 -0.2598 179.9177 179.5181 -0.3044 0.1253 -179.9204 -179.6587 0.2956 -0.1964 -179.9532 179.3144 -0.4424 0.2805 -179.9148 -179.1437 0.661 -0.1439 -179.9971 179.6782 -0.175 0.2116 -179.9353 -179.7427 0.1105 -0.3126 179.9651 179.4438 -0.2785 0.2703 179.9926 -179.5339 0.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11268 LenP2D= 35600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.22D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00328 0.00477 0.00528 0.01042 0.01288 0.01529 0.01721 0.01762 0.01808 0.01907 0.01935 0.02020 0.02040 0.02067 0.02071 0.02078 0.02080 0.02102 0.02104 0.02105 0.02108 0.02113 0.02115 0.02119 0.02121 0.02122 0.02124 0.03280 0.04031 0.04251 0.04351 0.05395 0.05492 0.06736 0.07373 0.08750 0.09438 0.11707 0.12527 0.12918 0.15817 0.15896 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16027 0.16089 0.21808 0.21948 0.21981 0.21996 0.22002 0.22207 0.22739 0.23040 0.23452 0.23976 0.24516 0.24968 0.25003 0.25206 0.28245 0.31136 0.31354 0.32002 0.32206 0.32322 0.32448 0.33256 0.33357 0.33404 0.33538 0.33948 0.34695 0.34742 0.34761 0.34896 0.34910 0.34948 0.34954 0.34980 0.35021 0.35548 0.35881 0.37144 0.38401 0.40719 0.40894 0.41399 0.41589 0.41648 0.41848 0.43135 0.44905 0.44975 0.45288 0.45605 0.45864 0.45901 0.46125 0.46427 0.49883 0.50846 0.58716 RFO step: Lambda=-1.18603248D-07. 1 2 3 0.00167438 0.00000129 0.00000000 0.00000066 0.00000018 0.00000018 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 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 2.69941 2.67563 2.69568 2.50245 2.78813 2.78822 1.94504 2.82361 2.92802 2.08375 2.09629 2.64668 2.76967 2.78785 2.09201 2.10944 2.69048 2.69138 2.68743 2.68770 2.66400 2.06829 2.66423 2.06836 2.66567 2.06908 2.66510 2.06821 2.67435 2.07043 2.67331 2.07044 2.67415 2.07085 2.67360 2.07077 2.11162 2.08695 2.08977 2.07020 2.07063 1.83751 1.86040 1.99906 1.94465 1.95321 1.96162 1.91353 1.90607 1.91026 1.90053 1.86950 1.86350 2.01504 2.40287 1.90186 2.07996 2.30044 1.96092 2.05703 2.26521 1.91572 1.88580 1.98837 1.90597 1.90191 1.86415 2.11717 2.09306 2.07232 2.13529 2.07506 2.07202 2.10207 2.09079 2.09014 2.10400 2.07973 2.09945 2.10327 2.09272 2.08694 2.10537 2.06833 2.10944 2.10248 2.08547 2.09518 2.10048 2.08775 2.09496 2.10112 2.08726 2.09475 2.09931 2.08933 2.09454 1.99788 1.91308 1.90958 1.88796 1.87551 1.87579 2.08486 2.09886 2.09943 2.08496 2.09840 2.09978 -0.02783 3.06115 0.01285 -3.13647 -0.02550 3.07527 0.00736 -3.12534 -3.02109 -0.94430 1.12405 1.02288 3.09967 -1.11516 -0.99083 -3.11540 1.11499 1.24406 -0.88052 -2.93330 -2.25673 0.87557 -0.12804 3.00425 1.91535 -1.23554 -3.10995 1.10890 -0.92143 1.04270 -1.02164 -3.05196 -0.99566 -3.06000 1.19286 0.03320 -3.06056 -3.03781 0.15161 -2.61372 0.48933 0.45302 -2.72711 -2.62028 0.47743 0.46951 -2.71597 3.12174 0.00093 0.01824 -3.10257 -3.11979 0.01922 -0.01575 3.12326 3.12119 0.00399 0.02340 -3.09380 -3.12564 0.00591 -0.02632 3.10523 -0.00705 -3.13635 3.11378 -0.01553 0.00201 -3.13878 -3.13697 0.00543 -0.00436 -3.13455 3.11292 -0.01727 0.01017 -3.13532 -3.12114 0.01655 -0.00694 -3.14036 3.12229 -0.01113 0.00945 -3.14032 -3.13295 0.00046 -0.01217 3.14051 3.11797 -0.01253 0.00927 3.13977 -3.12841 0.00209 0.00002 0.00008 -0.00005 -0.00002 0.00005 0.00006 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00006 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 0.00006 0.00000 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00004 -0.00004 0.00001 0.00003 0.00003 0.00004 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00005 0.00002 0.00004 0.00002 0.00005 0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00008 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00004 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0.00001 0.00001 -0.00005 0.00003 -0.00008 0.00000 0.00004 -0.00003 0.00004 -0.00003 -0.00004 0.00004 -0.00009 -0.00001 0.00005 -0.00003 0.00005 -0.00003 0.00009 0.00005 -0.00005 -0.00001 0.00021 0.00020 0.00006 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00014 -0.00008 -0.00002 -0.00005 -0.00013 0.00009 -0.00009 -0.00004 0.00012 -0.00008 -0.00001 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00013 0.00001 -0.00013 -0.00008 -0.00013 0.00004 0.00010 0.00003 0.00004 -0.00007 0.00002 0.00005 0.00010 -0.00005 -0.00003 -0.00003 -0.00005 0.00008 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00006 0.00004 -0.00013 0.00003 0.00001 0.00011 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00015 0.00017 -0.00038 0.00005 -0.00034 -0.00043 0.00045 -0.00005 0.00000 0.00000 -0.00001 0.00025 0.00025 0.00024 -0.00035 -0.00038 -0.00047 -0.00056 -0.00059 -0.00068 -0.00213 -0.00161 -0.00199 -0.00147 -0.00207 -0.00155 0.00015 0.00029 0.00017 0.00012 0.00026 0.00014 0.00011 0.00026 0.00014 0.00010 0.00022 0.00008 0.00019 0.00097 0.00101 0.00100 0.00104 -0.00148 -0.00118 -0.00161 -0.00130 -0.00006 -0.00008 -0.00010 -0.00012 0.00006 0.00008 0.00010 0.00012 0.00007 0.00010 -0.00023 -0.00020 -0.00010 -0.00011 0.00020 0.00019 -0.00001 0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00010 0.00005 0.00007 0.00002 -0.00004 -0.00008 -0.00002 -0.00007 0.00011 0.00002 0.00008 -0.00001 -0.00011 -0.00001 -0.00009 0.00000 0.00007 -0.00008 0.00011 -0.00004 -0.00010 0.00005 -0.00006 0.00009 0.00010 0.00009 -0.00005 0.00000 0.00021 0.00022 0.00012 0.00005 -0.00005 -0.00002 -0.00004 0.00002 0.00004 0.00003 -0.00005 -0.00003 0.00002 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00001 0.00002 0.00002 0.00004 0.00002 0.00002 0.00002 0.00005 -0.00001 -0.00003 0.00002 0.00003 -0.00015 -0.00005 -0.00010 -0.00008 -0.00015 0.00012 -0.00010 -0.00006 0.00008 -0.00008 0.00004 0.00006 0.00000 -0.00007 0.00003 -0.00001 -0.00002 0.00012 0.00002 -0.00014 -0.00010 -0.00016 0.00003 0.00011 0.00004 0.00008 -0.00006 0.00000 0.00006 0.00012 -0.00008 -0.00004 -0.00003 -0.00005 0.00008 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00018 0.00006 0.00005 0.00014 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00050 0.00046 -0.00082 -0.00026 -0.00043 -0.00051 0.00078 0.00014 0.00010 0.00008 0.00010 0.00047 0.00045 0.00047 -0.00042 -0.00046 -0.00052 -0.00076 -0.00080 -0.00085 -0.00214 -0.00148 -0.00203 -0.00136 -0.00208 -0.00141 0.00048 0.00067 0.00049 0.00048 0.00067 0.00048 0.00043 0.00062 0.00043 -0.00006 0.00002 -0.00001 0.00008 0.00128 0.00107 0.00123 0.00102 -0.00097 -0.00097 -0.00106 -0.00106 -0.00019 -0.00020 0.00002 0.00002 0.00019 0.00023 -0.00002 0.00001 -0.00007 -0.00002 -0.00006 -0.00001 0.00004 0.00006 0.00004 0.00007 -0.00004 0.00002 -0.00004 0.00002 0.00004 0.00003 0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 0.00006 0.00005 0.00000 -0.00002 -0.00006 -0.00005 -0.00005 -0.00003 0.00003 -0.00004 0.00002 -0.00004 -0.00005 0.00002 0.00000 0.00006 2.69952 2.67572 2.69563 2.50246 2.78834 2.78844 1.94517 2.82366 2.92797 2.08372 2.09625 2.64670 2.76972 2.78788 2.09196 2.10941 2.69050 2.69134 2.68749 2.68772 2.66401 2.06829 2.66427 2.06838 2.66566 2.06910 2.66512 2.06822 2.67440 2.07044 2.67333 2.07046 2.67419 2.07087 2.67362 2.07079 2.11167 2.08694 2.08974 2.07023 2.07066 1.83736 1.86035 1.99896 1.94457 1.95306 1.96175 1.91342 1.90601 1.91035 1.90045 1.86954 1.86356 2.01504 2.40280 1.90189 2.07995 2.30042 1.96104 2.05705 2.26507 1.91561 1.88564 1.98840 1.90608 1.90195 1.86423 2.11711 2.09306 2.07238 2.13541 2.07498 2.07198 2.10204 2.09074 2.09022 2.10398 2.07974 2.09947 2.10328 2.09270 2.08695 2.10541 2.06828 2.10945 2.10247 2.08547 2.09518 2.10047 2.08778 2.09494 2.10114 2.08723 2.09476 2.09930 2.08935 2.09453 1.99784 1.91306 1.90941 1.88802 1.87556 1.87593 2.08488 2.09887 2.09940 2.08494 2.09842 2.09977 -0.02733 3.06161 0.01203 -3.13673 -0.02593 3.07476 0.00814 -3.12520 -3.02099 -0.94422 1.12415 1.02335 3.10012 -1.11469 -0.99125 -3.11587 1.11448 1.24330 -0.88132 -2.93416 -2.25887 0.87409 -0.13007 3.00289 1.91327 -1.23695 -3.10946 1.10957 -0.92094 1.04318 -1.02097 -3.05148 -0.99523 -3.05938 1.19329 0.03314 -3.06054 -3.03782 0.15168 -2.61244 0.49040 0.45425 -2.72609 -2.62125 0.47646 0.46844 -2.71703 3.12155 0.00073 0.01827 -3.10255 -3.11960 0.01945 -0.01578 3.12327 3.12112 0.00397 0.02334 -3.09381 -3.12560 0.00597 -0.02628 3.10530 -0.00709 -3.13633 3.11374 -0.01550 0.00206 -3.13875 -3.13696 0.00542 -0.00433 -3.13452 3.11290 -0.01728 0.01019 -3.13535 -3.12115 0.01649 -0.00688 -3.14031 3.12229 -0.01114 0.00939 -3.14037 -3.13300 0.00043 -0.01214 3.14047 3.11799 -0.01257 0.00923 3.13979 -3.12841 0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.006931 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287814e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 4 5 5 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 5 7 6 7 8 19 26 7 8 22 23 6 9 10 24 25 11 12 13 14 15 27 16 28 17 29 18 30 20 31 20 32 21 33 21 34 35 36 37 38 39 1.4285 1.4159 1.4265 1.3242 1.4754 1.4755 1.0293 1.4942 1.5494 1.1027 1.1093 1.4006 1.4656 1.4753 1.107 1.1163 1.4237 1.4242 1.4221 1.4223 1.4097 1.0945 1.4098 1.0945 1.4106 1.0949 1.4103 1.0944 1.4152 1.0956 1.4147 1.0956 1.4151 1.0958 1.4148 1.0958 1.1174 1.1044 1.1059 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 8 8 19 7 7 7 8 8 22 1 1 6 2 2 5 1 1 2 3 3 3 4 4 24 5 5 11 6 6 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 3 3 3 35 35 36 15 15 16 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 7 19 26 26 8 22 23 22 23 23 6 9 9 5 10 10 2 4 4 4 24 25 24 25 25 11 12 12 13 14 14 15 27 27 16 28 28 17 29 29 18 30 30 20 31 31 20 32 32 21 33 33 21 34 34 35 36 37 36 37 37 16 38 38 18 39 39 105.2816 106.5929 114.5376 111.4205 111.9109 112.3928 109.6369 109.2096 109.4501 108.8923 107.1145 106.7704 115.4534 137.6743 108.9688 119.1729 131.8053 112.3524 117.8589 129.7869 109.7625 108.0482 113.9251 109.2038 108.9714 106.8077 121.3049 119.9238 118.7354 122.3432 118.8924 118.7178 120.4396 119.7934 119.7564 120.5504 119.1595 120.2899 120.5083 119.9041 119.573 120.6288 118.5069 120.8618 120.4632 119.4884 120.0447 120.3485 119.6193 120.0322 120.3855 119.591 120.0202 120.2815 119.71 120.0082 114.4701 109.6117 109.411 108.1721 107.459 107.4748 119.4537 120.256 120.2886 119.4593 120.2293 120.3083 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 7 7 6 6 19 19 19 26 26 26 8 8 8 26 26 26 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 1 1 9 9 1 1 6 6 2 2 5 5 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 7 7 6 6 7 7 8 8 8 8 8 8 19 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 6 9 2 4 5 10 1 4 4 24 25 4 24 25 35 36 37 35 36 37 1 2 1 2 1 2 3 24 25 3 24 25 3 24 25 2 10 2 10 11 12 11 12 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 20 31 20 31 20 32 20 32 21 33 21 33 21 34 21 34 16 38 16 38 15 38 15 38 18 39 18 39 17 39 17 -1.5948 175.3908 0.7362 -179.7065 -1.4608 176.1999 0.4218 -179.0689 -173.0957 -54.1046 64.4033 58.6069 177.598 -63.8941 -56.7701 -178.4994 63.8844 71.2795 -50.4498 -168.066 -129.3009 50.1663 -7.3363 172.1308 109.7414 -70.7914 -178.187 63.5352 -52.7938 59.7423 -58.5354 -174.8645 -57.0473 -175.3251 68.3459 1.9024 -175.3571 -174.0539 8.6866 -149.7553 28.0364 25.9564 -156.2519 -150.131 27.355 26.9007 -155.6134 178.8626 0.0531 1.0453 -177.7642 -178.7508 1.1013 -0.9025 178.9495 178.8309 0.2285 1.3408 -177.2616 -179.0862 0.3386 -1.5081 177.9167 -0.4037 -179.6995 178.4063 -0.8895 0.1153 -179.8386 -179.7351 0.311 -0.2497 -179.5965 178.3574 -0.9895 0.5829 -179.6407 -178.8283 0.9482 -0.3978 -179.9294 178.8941 -0.6375 0.5414 -179.9272 -179.5049 0.0265 -0.6973 179.938 178.6468 -0.718 0.5313 179.8956 -179.2445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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0.17914 0.13534 1.17428 0.81441 0.73384 0.67972 0.88839 0.91989 0.87249 0.17849 0.20587 0.16975 1.17439 0.81413 0.75532 0.52382 0.92127 0.91422 0.78409 0.06470 0.10226 0.19312 1.17439 0.81413 0.75510 0.52355 0.88852 0.89170 0.84001 0.15501 0.10462 0.10148 0.50089 0.23944 0.50628 0.26750 0.51249 0.26618 0.51249 0.26204 0.51051 0.23961 0.51643 0.21580 0.51589 0.22542 0.51809 0.21633 0.51517 0.22358 0.51891 0.24635 0.51900 0.24838 0.51952 0.24774 0.51940 0.25002 0.51695 0.28149 0.51374 0.25955 0.51370 0.25715 0.51907 0.24715 0.51959 0.24805 -0.2604 -0.1247 -0.1656 0.3329 -105.3740 -116.3677 -121.6578 -6.2801 2.3613 -5.9297 9.0925 -1.9012 -7.1913 -6.2801 2.3613 -5.9297 -19.0166 0.3702 24.5786 -47.1412 -56.0711 4.1491 5.1098 -13.1374 2.1514 -5.6249 -6401.8100 -3442.1648 -443.7391 -86.0768 -23.7807 255.0808 -120.5235 -67.1695 28.1571 -1628.7936 -1162.0036 -723.3405 20.2795 -20.8844 95.6217 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 0 260.2053999999998 AuxInfo=1/0/N:19,21,20,17,18,15,16,13,14,11,12,4,8,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ON2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2s4;s3s4;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s3;s15s16;s17s18;s4;s4;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276937 0.000000 4.846134 4.523010 0.000000 2.492898 2.553165 2.474582 0.000000 1.428468 2.301151 5.997261 3.672535 0.000000 2.270819 1.426493 5.820224 3.681084 1.400560 0.000000 1.415881 1.324242 3.810857 1.494190 2.260834 2.206217 0.000000 3.664978 3.133073 1.475415 1.549441 4.669266 4.402006 2.529289 0.000000 2.447087 3.759249 7.258963 4.919637 1.465649 2.673010 3.623883 5.992363 0.000000 3.727812 2.502581 6.956183 5.006934 2.625383 1.475264 3.591886 5.515775 3.472992 0.000000 3.715229 4.580248 8.487959 6.100170 2.518655 3.287787 4.727281 7.184673 1.423738 3.562192 0.000000 2.856755 4.713704 7.474495 5.272232 2.501820 3.854647 4.236508 6.342853 1.424215 4.786993 2.450535 0.000000 4.525504 3.766129 8.102567 6.155155 3.216100 2.538442 4.699635 6.634263 3.541528 1.422129 3.311020 4.771287 0.000000 4.703399 2.917857 7.141000 5.430767 3.820249 2.495365 4.202004 5.780351 4.786505 1.422272 4.784398 6.127171 2.447257 0.000000 4.858722 5.964457 9.697023 7.311946 3.807351 4.683628 6.006773 8.435715 2.459281 4.888056 1.409729 2.822948 4.401052 6.095245 0.000000 4.240850 6.067956 8.826184 6.638927 3.797332 5.097542 5.630156 7.733775 2.461160 5.840127 2.825594 1.409849 5.582196 7.195754 2.443959 0.000000 5.914638 4.919555 9.232042 7.403170 4.611800 3.824869 5.980931 7.769876 4.858439 2.459491 4.381076 6.074986 1.410612 2.821970 5.274313 6.745957 0.000000 6.051967 4.306843 8.403321 6.814416 5.051335 3.797172 5.599626 7.057288 5.827139 2.460829 5.576399 7.187506 2.824501 1.410309 6.750040 8.129622 2.444071 0.000000 6.056357 5.540330 1.475464 3.825793 7.115512 6.829487 5.006158 2.482328 8.392420 7.826600 9.630846 8.587608 8.907579 7.934019 10.849675 9.938258 9.945823 9.087261 0.000000 5.078806 6.603732 9.856039 7.552445 4.313927 5.441600 6.393403 8.684111 2.848547 5.888762 2.452155 2.450379 5.432995 7.189422 1.415205 1.414657 6.404257 7.946178 10.996250 0.000000 6.569693 5.145701 9.375511 7.695641 5.378913 4.322998 6.365457 7.964154 5.862988 2.848364 5.412309 7.171757 2.451880 2.450089 6.398026 7.939819 1.415101 1.414810 10.037228 7.606818 0.000000 2.539565 3.400540 2.718213 1.102671 3.924064 4.290108 2.134448 2.180477 4.943694 5.710730 6.228103 4.997991 6.734027 6.310391 7.306200 6.293464 8.055900 7.706400 4.068522 7.343646 8.489465 0.000000 3.147166 2.959244 2.690754 1.109307 4.238078 4.144518 2.133985 2.178163 5.471436 5.395067 6.522501 5.925020 6.657315 5.614942 7.744697 7.249734 7.847430 6.986638 4.116207 8.071233 7.997772 1.779432 0.000000 3.678183 3.405102 2.101065 2.180536 4.620239 4.461939 2.806871 1.107044 5.850012 5.549219 7.108993 6.065669 6.490218 5.991056 8.301697 7.431167 7.640459 7.223620 2.676425 8.450111 7.973276 2.498218 3.089843 0.000000 4.049763 2.828742 2.181450 2.184351 4.782929 4.186188 2.723479 1.116268 6.204048 5.070082 7.260740 6.771548 6.253765 5.099964 8.588723 8.181041 7.257789 6.294076 2.848723 9.001696 7.285352 3.094827 2.560867 1.785011 0.000000 5.178953 4.739057 1.029272 2.688944 6.324895 6.093741 4.075656 2.084578 7.607341 7.211889 8.764663 7.906571 8.454390 7.263915 9.993980 9.252596 9.558095 8.525776 2.090409 10.220995 9.599254 3.027466 2.462441 2.975949 2.531255 0.000000 4.059977 4.380601 8.609416 6.232978 2.745810 3.047246 4.800084 7.267412 2.184826 2.964035 1.094490 3.444822 2.752265 4.011129 2.171819 3.919777 3.670659 4.686836 9.738330 3.440821 4.548430 6.538457 6.550294 7.289998 7.183543 8.815276 0.000000 2.534610 4.613180 6.729805 4.697836 2.707059 4.045995 3.893086 5.698566 2.178404 5.176807 3.440688 1.094527 5.326256 6.476062 3.917441 2.177678 6.687457 7.633896 7.805622 3.443210 7.731801 4.265981 5.446509 5.347187 6.265964 7.226681 4.347931 0.000000 4.312529 4.100028 8.243915 6.237407 2.972832 2.773228 4.778557 6.782708 2.942567 2.184919 2.760264 3.997538 1.094911 3.442620 3.703589 4.698658 2.170984 3.919022 9.068325 4.580653 3.439856 6.652369 6.853014 6.512258 6.567485 8.677002 2.541759 4.599913 0.000000 4.611826 2.569875 6.458636 4.875280 4.023135 2.677815 3.842741 5.195543 5.180210 2.169445 5.346547 6.475125 3.432781 1.094448 6.711598 7.639480 3.916142 2.184110 7.275623 7.748909 3.446815 5.844256 4.899623 5.582482 4.442635 6.467988 4.626967 6.704176 4.339419 0.000000 5.818146 6.708250 10.632697 8.224434 4.686032 5.380169 6.881417 9.348653 3.447947 5.343221 2.169864 3.918500 4.728947 6.423248 1.095625 3.438782 5.349456 6.889675 11.790122 2.180786 6.415961 8.283748 8.591681 9.254724 9.425017 10.888617 2.492302 5.012954 4.143211 7.105463 0.000000 4.884997 6.871546 9.185937 7.139027 4.671641 6.011772 6.290601 8.198472 3.450360 6.833534 3.921210 2.171392 6.580039 8.201174 3.438842 1.095631 7.747743 9.162472 10.261981 2.180162 8.968620 6.644709 7.788484 7.827900 8.756161 9.654978 5.015343 2.503416 5.656242 8.612300 4.347477 0.000000 6.650075 5.876915 10.132250 8.297266 5.303727 4.707342 6.858459 8.660155 5.306974 3.448629 4.700065 6.397480 2.171949 3.917700 5.342894 6.882072 1.095845 3.438905 10.815480 6.418835 2.180612 8.878897 8.802681 8.440303 8.197393 10.512154 4.099704 7.073913 2.492174 5.011736 5.300272 7.841752 0.000000 6.866373 4.949342 8.759427 7.347009 5.973015 4.667399 6.260736 7.500463 6.822997 3.450353 6.574193 8.194737 3.920284 2.172928 7.749388 9.161908 3.438897 1.095805 9.380696 8.972589 2.180186 8.310089 7.401688 7.764202 6.634800 8.794798 5.645209 8.610767 5.014733 2.514897 7.845532 10.198812 4.347351 0.000000 6.449419 5.535894 2.188946 4.263786 7.351217 6.855437 5.263242 2.801347 8.705365 7.678655 9.861767 9.052076 8.775526 7.616314 11.141753 10.434419 9.694581 8.662844 1.117422 11.408262 9.654237 4.742207 4.493920 3.046039 2.715656 2.591608 9.858809 8.354980 9.048791 6.929007 12.031055 10.844037 10.584936 8.857060 0.000000 6.910605 6.506283 2.119068 4.591723 8.048209 7.817443 5.897051 3.423625 9.297161 8.852423 10.552020 9.430055 9.963803 8.930294 11.749030 10.755738 11.013985 10.091630 1.104366 11.850008 11.082346 4.707729 4.723511 3.693286 3.834542 2.388073 10.679524 8.608099 10.120860 8.218579 12.700771 11.025505 11.896208 10.343469 1.799439 0.000000 6.073339 5.758230 2.117652 4.132322 7.111136 6.922436 5.182010 2.772612 8.306078 7.922868 9.596084 8.379867 8.873331 8.175531 10.757949 9.692421 9.929405 9.313966 1.105858 10.809459 10.139928 4.222751 4.667518 2.502361 3.265186 2.984711 9.788957 7.538307 8.928946 7.642865 11.732591 9.943810 10.723034 9.696338 1.792495 1.782136 0.000000 6.143071 7.698463 10.888888 8.602214 5.409416 6.524459 7.474663 9.743406 3.944049 6.905562 3.444451 3.443361 6.352360 8.189358 2.182952 2.182807 7.211883 8.869679 12.027580 1.095504 8.437853 8.342862 9.111465 9.488307 10.085362 11.257186 4.344308 4.349192 5.479891 8.782496 2.515766 2.515530 7.107239 9.892915 12.465245 12.865387 11.814198 0.000000 7.664144 6.211548 10.365693 8.757517 6.459735 5.418686 7.447866 8.970336 6.875113 3.944092 6.323190 8.167788 3.444552 3.443673 7.196192 8.858404 2.182761 2.183345 10.967897 8.430702 1.095732 9.569798 9.039072 8.973718 8.243198 10.579744 5.437838 8.762487 4.343318 4.355192 7.092731 9.885063 2.515047 2.515814 10.523205 12.011633 11.071686 9.193981 0.000000 0.3373062 0.1901155 0.1267930 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= 233 233 233 234 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11222 LenP2D= 35335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.928969617915 -880.003979587795 -0.075009969881 -880.178815930878 -0.174836343083 -879.633224452450 0.545591478428 -880.178525650796 -0.545301198346 -880.240701862264 -0.062176211468 -880.241132835544 -0.000430973280 -880.241268317813 -0.000135482268 -880.241274709689 -0.000006391876 -880.241278315786 -0.000003606097 -880.241415256529 -0.000136940743 -880.241415619966 -0.000000363438 -880.241415511525 0.000000108441 -880.241415656881 -0.000000145355 -880.241415660632 -0.000000003751 -880.241415660914 -0.000000000282 -880.241415660979 -0.000000000065 -880.241415660946 0.000000000033 -880.241415661 18 8.764756232629e+02 -5.076265284577e+03 1.805239830774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02462609e-01 -4.90742430e-02 -6.51660600e-02 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 8 7 7 6 6 6 6 6 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 0.003826020 0.001081043 -0.001269067 0.006486604 -0.004851614 0.002878319 -0.004546984 -0.008400482 -0.014693626 0.006932425 0.002181491 0.004626083 -0.003330595 0.005640144 -0.002174721 0.007290914 -0.000582003 0.003336269 -0.008262793 0.005631542 0.001602691 0.008372967 0.005186855 0.002905329 0.003528271 -0.009361926 0.000863077 0.006934627 0.007134909 0.000804782 -0.005997377 -0.005057335 0.003353352 0.007842121 0.003624249 -0.002236774 -0.002185599 0.004056638 -0.004575257 0.006617853 -0.003329952 0.004921475 -0.009229065 -0.003274315 0.003324695 0.004150104 0.008187646 -0.003552062 -0.006581125 0.003604236 -0.007071369 0.000566527 -0.008360861 0.005504563 0.004428274 0.012096742 0.003970505 -0.007719701 0.009134640 -0.001743639 -0.008657795 -0.007115561 -0.001358469 -0.003615063 -0.008290668 -0.002124836 0.001104264 -0.002065477 -0.003405826 0.002450636 0.000302974 0.004453001 -0.000445607 -0.001061324 0.000474117 0.000346865 0.000876274 0.005856478 -0.000499009 -0.001286140 0.001239413 0.002329498 -0.000037340 -0.000705942 0.000573779 0.002488510 -0.001956801 0.002241937 0.000573686 0.001288518 -0.003987421 -0.000480596 0.001545518 0.001281522 0.003785379 -0.001774680 -0.003230215 0.000930551 -0.003501416 -0.000391181 -0.003993252 0.002506114 -0.002124732 -0.009006650 -0.001084932 0.001888241 -0.000758873 -0.000091880 -0.001286571 0.000562248 -0.000765787 -0.003110971 0.003535537 -0.000513945 -0.003991644 -0.003300925 -0.000853271 0.014693626 0.004671154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.248455811537 -880.248478920000 -0.000023108463 -880.248478835031 0.000000084970 -880.248479002811 -0.000000167780 -880.248479026101 -0.000000023290 -880.248479032460 -0.000000006358 -880.248479032623 -0.000000000164 -880.248479032610 0.000000000013 -880.248479032624 -0.000000000014 -880.248479033 9 8.757991148163e+02 -5.044345825228e+03 1.789667488622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832753 -14.002552 -13.981551 -9.990074 -9.968315 -9.943360 -9.931383 -9.923331 -9.920962 -9.915529 -9.912153 -9.911972 -9.911741 -9.911565 -9.910922 -9.910895 -9.906485 -9.906174 -9.905527 -9.905102 -9.901722 -1.031480 -0.849967 -0.820430 -0.787786 -0.776186 -0.738419 -0.700116 -0.688563 -0.680420 -0.673275 -0.649763 -0.606972 -0.585143 -0.564924 -0.555658 -0.545325 -0.540924 -0.520983 -0.506196 -0.481805 -0.462569 -0.436516 -0.435717 -0.427027 -0.420979 -0.410072 -0.404326 -0.397557 -0.391144 -0.389932 -0.378742 -0.377211 -0.371183 -0.368126 -0.355947 -0.346745 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105.843877 8.757991148163D+02 PT2788.200S 2017-11-25T07:44:49.000+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 O N N C C C C C 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 -0.254887 -0.101312 -0.281366 -0.514100 0.134135 -0.028862 0.185046 -0.387178 0.306990 0.336179 -0.392111 -0.390846 -0.408518 -0.403981 -0.241085 -0.236824 -0.240794 -0.237639 -0.637115 -0.247317 -0.248505 0.259672 0.226221 0.221336 0.225465 0.249886 0.267768 0.258692 0.265575 0.261245 0.234740 0.232618 0.232739 0.230580 0.201556 0.226712 0.229153 0.233775 0.232360 0.00000 -9.94336 -9.93138 -9.92333 -9.92096 -9.91553 -9.91215 -9.91197 -9.91174 -9.91157 -9.91092 -9.91090 -9.90648 -9.90617 -9.90553 -9.90510 -9.90172 -1.03148 -0.84997 -0.82043 -0.78779 -0.77619 -0.73842 -0.70012 -0.68856 -0.68042 -0.67328 -0.64976 -0.60697 -0.58514 -0.56492 -0.55566 -0.54533 -0.54092 -0.52098 -0.50620 -0.48180 -0.46257 -0.43652 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83275 -14.00255 -13.98155 -9.99007 -9.96831 -9.94336 -9.93138 -9.92333 -9.92096 -9.91553 -9.91215 -9.91197 -9.91174 -9.91157 -9.91092 -9.91090 -9.90648 -9.90617 -9.90553 -9.90510 -9.90172 -1.03148 -0.84997 -0.82043 -0.78779 -0.77619 -0.73842 -0.70012 -0.68856 -0.68042 -0.67328 -0.64976 -0.60697 -0.58514 -0.56492 -0.55566 -0.54533 -0.54092 -0.52098 -0.50620 -0.48180 -0.46257 -0.43652 -0.43572 -0.42703 -0.42098 -0.41007 -0.40433 -0.39756 -0.39114 -0.38993 -0.37874 -0.37721 -0.37118 -0.36813 -0.35595 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0.25750 0.51088 0.29454 0.51288 0.26403 0.51284 0.25950 0.51573 0.25328 0.51602 0.25546 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 O N N C C C C C 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 -0.262983 -0.118551 -0.292407 -0.509880 0.134061 -0.015727 0.192273 -0.363443 0.302788 0.321712 -0.392067 -0.378147 -0.399276 -0.387751 -0.234511 -0.234307 -0.239324 -0.239570 -0.623556 -0.245770 -0.246773 0.256242 0.222956 0.218220 0.220343 0.253827 0.264350 0.255607 0.258243 0.264739 0.230814 0.228755 0.227973 0.226315 0.194577 0.223084 0.227658 0.230989 0.228518 0.00000 -7.11993618e-02 5.45148389e-03 1.61170419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1810 0.0139 0.0410 0.1861 -105.3853 -114.4359 -123.3801 -6.3546 3.7750 -4.8997 9.0151 -0.0354 -8.9797 -6.3546 3.7750 -4.8997 -21.5811 -10.2184 29.7741 -47.4291 -49.1693 12.5904 9.4889 -14.2129 1.3667 -7.7144 -6382.3026 -3697.3321 -396.6541 23.6123 7.5290 349.8998 -134.1662 -84.1348 13.4899 -1680.1544 -1152.2052 -792.4988 32.5377 -16.1901 127.9943 0 -880.248479 4.361E-9 2.715E-5 6.7025211,-0.0263526,-6.6761686,-4.7244965,2.8066373,-3.6427826 C01 [X(C18H18N2O1)] -0.0711994 0.0054515 0.016117 @ -0.000027275 0.000121449 0.000103560 -0.000015165 0.000002809 0.000027104 0.000003585 0.000058296 0.000025919 0.000062739 -0.000004745 0.000021248 0.000020243 0.000018816 -0.000003555 0.000044301 -0.000032009 -0.000001991 -0.000022179 -0.000045505 -0.000074717 -0.000083218 -0.000058301 -0.000032398 -0.000000501 -0.000033716 -0.000041069 -0.000006808 0.000024056 -0.000011685 -0.000026063 0.000016929 0.000016407 0.000000616 -0.000009232 0.000008833 -0.000040507 -0.000037846 -0.000004135 -0.000000819 0.000000301 -0.000011301 0.000021887 -0.000016762 -0.000001941 -0.000009447 -0.000001553 0.000003845 0.000021594 0.000018690 0.000003308 -0.000006707 -0.000001296 -0.000005178 0.000092569 -0.000012639 -0.000055471 0.000008513 0.000010617 0.000000398 0.000010084 -0.000006065 0.000001060 -0.000016671 -0.000007149 -0.000021991 -0.000014474 -0.000008237 -0.000011670 0.000021375 0.000007237 0.000006768 0.000002484 0.000014266 0.000005103 0.000007527 -0.000007782 0.000031623 0.000006164 -0.000000642 -0.000000313 0.000002632 -0.000000355 -0.000000459 0.000004661 0.000005899 0.000001958 -0.000000156 0.000001672 -0.000000051 -0.000001497 -0.000001640 0.000002944 0.000001564 0.000002915 0.000002997 0.000001457 0.000004185 -0.000005343 -0.000000890 -0.000001525 -0.000004778 -0.000012922 -0.000017751 0.000001888 -0.000017000 -0.000003286 0.000011546 -0.000026237 -0.000001388 0.000013295 -0.000000291 0.000002477 0.000002654 -0.000005166 -0.000001190 -0.000004412 260.2053999999998 AuxInfo=1/0/N:19,21,20,17,18,15,16,13,14,11,12,4,8,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ON2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2s4;s3s4;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s3;s15s16;s17s18;s4;s4;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000214436 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:19,21,20,17,18,15,16,13,14,11,12,4,8,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ON2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2s4;s3s4;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s3;s15s16;s17s18;s4;s4;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18834.inp" -scrdir="/scratch/" chk=000214436-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 000214436 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 16 14 14 12 12 12 12 12 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 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 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 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000037 0.092476 0.027636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.666642e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.6307341957 246 576 246 74 74 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 39 39 39 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 0 260.2053999999998 AuxInfo=1/0/N:19,21,20,17,18,15,16,13,14,11,12,4,8,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ON2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2s4;s3s4;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s3;s15s16;s17s18;s4;s4;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276938 0.000000 4.846134 4.523010 0.000000 2.492898 2.553165 2.474582 0.000000 1.428468 2.301150 5.997260 3.672534 0.000000 2.270819 1.426493 5.820223 3.681083 1.400560 0.000000 1.415881 1.324242 3.810856 1.494189 2.260834 2.206217 0.000000 3.664978 3.133073 1.475415 1.549441 4.669266 4.402005 2.529289 0.000000 2.447087 3.759249 7.258963 4.919637 1.465649 2.673010 3.623883 5.992363 0.000000 3.727811 2.502581 6.956182 5.006933 2.625382 1.475264 3.591886 5.515775 3.472991 0.000000 3.715229 4.580247 8.487959 6.100170 2.518656 3.287787 4.727281 7.184673 1.423739 3.562191 0.000000 2.856755 4.713704 7.474495 5.272231 2.501821 3.854647 4.236507 6.342853 1.424216 4.786993 2.450536 0.000000 4.525504 3.766129 8.102567 6.155155 3.216100 2.538443 4.699635 6.634263 3.541528 1.422129 3.311020 4.771287 0.000000 4.703399 2.917857 7.141000 5.430767 3.820249 2.495365 4.202004 5.780350 4.786504 1.422272 4.784398 6.127171 2.447257 0.000000 4.858722 5.964457 9.697023 7.311946 3.807351 4.683628 6.006773 8.435715 2.459281 4.888056 1.409729 2.822948 4.401052 6.095246 0.000000 4.240849 6.067956 8.826184 6.638927 3.797332 5.097542 5.630156 7.733776 2.461160 5.840127 2.825594 1.409849 5.582196 7.195754 2.443959 0.000000 5.914638 4.919555 9.232042 7.403170 4.611800 3.824869 5.980931 7.769876 4.858439 2.459491 4.381076 6.074987 1.410612 2.821971 5.274313 6.745957 0.000000 6.051967 4.306843 8.403321 6.814416 5.051335 3.797173 5.599627 7.057288 5.827139 2.460829 5.576399 7.187507 2.824502 1.410310 6.750040 8.129623 2.444071 0.000000 6.056358 5.540331 1.475465 3.825793 7.115512 6.829487 5.006158 2.482328 8.392420 7.826600 9.630846 8.587609 8.907579 7.934019 10.849675 9.938259 9.945823 9.087262 0.000000 5.078806 6.603731 9.856039 7.552444 4.313927 5.441600 6.393403 8.684111 2.848547 5.888762 2.452155 2.450378 5.432994 7.189422 1.415205 1.414656 6.404257 7.946178 10.996250 0.000000 6.569693 5.145701 9.375511 7.695641 5.378913 4.322998 6.365457 7.964153 5.862987 2.848364 5.412308 7.171757 2.451879 2.450089 6.398026 7.939819 1.415100 1.414810 10.037228 7.606818 0.000000 2.539565 3.400541 2.718213 1.102671 3.924064 4.290108 2.134448 2.180477 4.943694 5.710730 6.228103 4.997991 6.734027 6.310391 7.306200 6.293464 8.055901 7.706401 4.068523 7.343646 8.489465 0.000000 3.147167 2.959244 2.690754 1.109308 4.238078 4.144518 2.133985 2.178163 5.471435 5.395067 6.522501 5.925020 6.657315 5.614942 7.744697 7.249734 7.847430 6.986638 4.116207 8.071233 7.997771 1.779432 0.000000 3.678184 3.405103 2.101065 2.180536 4.620239 4.461940 2.806871 1.107045 5.850012 5.549219 7.108993 6.065669 6.490218 5.991056 8.301698 7.431167 7.640460 7.223621 2.676425 8.450111 7.973276 2.498219 3.089844 0.000000 4.049763 2.828743 2.181449 2.184351 4.782929 4.186188 2.723480 1.116268 6.204048 5.070082 7.260740 6.771548 6.253765 5.099964 8.588723 8.181041 7.257789 6.294077 2.848723 9.001696 7.285352 3.094827 2.560868 1.785012 0.000000 5.178952 4.739057 1.029271 2.688945 6.324895 6.093741 4.075656 2.084578 7.607340 7.211888 8.764663 7.906571 8.454389 7.263915 9.993979 9.252596 9.558095 8.525776 2.090409 10.220994 9.599253 3.027466 2.462441 2.975949 2.531255 0.000000 4.059977 4.380601 8.609416 6.232978 2.745810 3.047246 4.800084 7.267411 2.184826 2.964035 1.094489 3.444822 2.752265 4.011129 2.171819 3.919777 3.670659 4.686836 9.738331 3.440821 4.548430 6.538457 6.550294 7.289998 7.183543 8.815276 0.000000 2.534609 4.613180 6.729805 4.697836 2.707059 4.045995 3.893085 5.698566 2.178404 5.176806 3.440688 1.094526 5.326256 6.476062 3.917440 2.177679 6.687457 7.633896 7.805622 3.443210 7.731800 4.265980 5.446509 5.347187 6.265964 7.226681 4.347931 0.000000 4.312530 4.100028 8.243915 6.237407 2.972833 2.773229 4.778557 6.782708 2.942568 2.184919 2.760265 3.997538 1.094911 3.442621 3.703590 4.698658 2.170984 3.919022 9.068325 4.580653 3.439856 6.652369 6.853014 6.512259 6.567485 8.677002 2.541759 4.599913 0.000000 4.611826 2.569875 6.458636 4.875280 4.023134 2.677815 3.842742 5.195543 5.180209 2.169445 5.346546 6.475125 3.432781 1.094447 6.711598 7.639480 3.916142 2.184110 7.275623 7.748909 3.446814 5.844256 4.899623 5.582482 4.442636 6.467988 4.626966 6.704176 4.339418 0.000000 5.818146 6.708249 10.632696 8.224433 4.686032 5.380168 6.881416 9.348653 3.447947 5.343221 2.169864 3.918500 4.728947 6.423248 1.095624 3.438782 5.349456 6.889675 11.790122 2.180786 6.415960 8.283748 8.591680 9.254724 9.425016 10.888617 2.492302 5.012953 4.143211 7.105463 0.000000 4.884997 6.871546 9.185937 7.139027 4.671642 6.011772 6.290601 8.198472 3.450361 6.833534 3.921211 2.171392 6.580040 8.201174 3.438842 1.095632 7.747744 9.162473 10.261982 2.180163 8.968620 6.644709 7.788484 7.827900 8.756162 9.654977 5.015343 2.503416 5.656243 8.612300 4.347477 0.000000 6.650075 5.876915 10.132249 8.297266 5.303726 4.707343 6.858459 8.660155 5.306974 3.448629 4.700064 6.397480 2.171949 3.917700 5.342894 6.882072 1.095845 3.438905 10.815480 6.418835 2.180611 8.878896 8.802680 8.440303 8.197393 10.512153 4.099703 7.073912 2.492173 5.011735 5.300272 7.841752 0.000000 6.866373 4.949343 8.759427 7.347009 5.973015 4.667399 6.260737 7.500463 6.822997 3.450353 6.574192 8.194737 3.920284 2.172928 7.749388 9.161908 3.438896 1.095804 9.380696 8.972589 2.180186 8.310089 7.401688 7.764202 6.634800 8.794799 5.645209 8.610767 5.014733 2.514898 7.845532 10.198813 4.347350 0.000000 6.449420 5.535895 2.188946 4.263787 7.351217 6.855437 5.263242 2.801347 8.705365 7.678655 9.861768 9.052076 8.775526 7.616314 11.141754 10.434420 9.694581 8.662845 1.117422 11.408262 9.654237 4.742208 4.493921 3.046039 2.715656 2.591608 9.858809 8.354980 9.048792 6.929008 12.031055 10.844037 10.584936 8.857060 0.000000 6.910605 6.506283 2.119068 4.591722 8.048208 7.817442 5.897050 3.423624 9.297161 8.852423 10.552020 9.430055 9.963802 8.930293 11.749030 10.755738 11.013985 10.091630 1.104365 11.850007 11.082345 4.707728 4.723511 3.693285 3.834541 2.388073 10.679524 8.608098 10.120859 8.218578 12.700770 11.025505 11.896208 10.343469 1.799439 0.000000 6.073340 5.758231 2.117653 4.132323 7.111135 6.922436 5.182010 2.772613 8.306078 7.922869 9.596085 8.379867 8.873331 8.175532 10.757949 9.692422 9.929406 9.313967 1.105858 10.809459 10.139928 4.222752 4.667519 2.502361 3.265186 2.984712 9.788957 7.538307 8.928947 7.642865 11.732591 9.943810 10.723035 9.696338 1.792495 1.782136 0.000000 6.143071 7.698463 10.888888 8.602214 5.409417 6.524460 7.474663 9.743406 3.944049 6.905562 3.444452 3.443361 6.352360 8.189358 2.182952 2.182807 7.211883 8.869680 12.027581 1.095505 8.437853 8.342862 9.111465 9.488308 10.085362 11.257186 4.344308 4.349192 5.479891 8.782496 2.515766 2.515530 7.107239 9.892915 12.465245 12.865386 11.814198 0.000000 7.664145 6.211548 10.365693 8.757517 6.459735 5.418687 7.447867 8.970336 6.875114 3.944092 6.323190 8.167788 3.444553 3.443673 7.196193 8.858405 2.182761 2.183345 10.967897 8.430702 1.095732 9.569799 9.039071 8.973718 8.243198 10.579744 5.437839 8.762487 4.343318 4.355192 7.092731 9.885064 2.515047 2.515814 10.523205 12.011632 11.071687 9.193982 0.000000 C18H18N2O 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 0 260.2053999999998 AuxInfo=1/0/N:19,21,20,17,18,15,16,13,14,11,12,4,8,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39ON2NCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2s4;s3s4;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s3;s15s16;s17s18;s4;s4;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3373062 0.1901155 0.1267930 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= 13203 NPrTT= 67656 LenC2= 11222 LenP2D= 35335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.946600232189 -879.996346244682 -0.049746012493 -880.172779009460 -0.176432764778 -879.528452796773 0.644326212687 -880.176973909780 -0.648521113007 -880.247263837889 -0.070289928109 -880.248195964285 -0.000932126396 -880.248428500778 -0.000232536493 -880.248436259492 -0.000007758713 -880.248442048418 -0.000005788926 -880.248476529831 -0.000034481413 -880.248476855463 -0.000000325632 -880.248476744847 0.000000110616 -880.248476928729 -0.000000183882 -880.248476939830 -0.000000011100 -880.248476940197 -0.000000000367 -880.248476940223 -0.000000000026 -880.248476940220 0.000000000003 -880.248476940 18 8.757991366622e+02 -5.044345879288e+03 1.789667531490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063843. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 6.85D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.73D+02 2.54D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.21D-01 7.23D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.01D-04 1.56D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 9.12D-08 2.70D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 5.62D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.38D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.001 11.081 276.042 -14.876 -15.208 122.541 479.679 22.247 537.298 -45.026 -51.790 216.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3289.400S 2017-11-25T07:58:45.000+01:00 -18.83275 -14.00256 -13.98155 -9.99008 -9.96832 -9.94337 -9.93139 -9.92333 -9.92095 -9.91553 -9.91216 -9.91198 -9.91175 -9.91157 -9.91092 -9.91090 -9.90647 -9.90616 -9.90552 -9.90510 -9.90171 -1.03148 -0.84997 -0.82043 -0.78779 -0.77618 -0.73842 -0.70012 -0.68856 -0.68042 -0.67327 -0.64976 -0.60697 -0.58514 -0.56493 -0.55566 -0.54532 -0.54092 -0.52098 -0.50620 -0.48180 -0.46256 -0.43652 -0.43572 -0.42703 -0.42098 -0.41007 -0.40433 -0.39755 -0.39114 -0.38993 -0.37874 -0.37721 -0.37118 -0.36813 -0.35595 -0.34674 -0.33445 -0.33114 -0.32523 -0.32081 -0.31685 -0.31121 -0.30700 -0.30385 -0.29875 -0.28307 -0.25824 -0.23503 -0.23303 -0.22899 -0.22403 -0.18885 -0.16701 -0.07887 -0.04409 -0.03975 -0.03283 -0.02243 0.03265 0.06286 0.06853 0.09032 0.09635 0.09829 0.10242 0.11216 0.11728 0.11885 0.12461 0.13347 0.13703 0.13951 0.14170 0.14393 0.14575 0.15841 0.16075 0.16246 0.16474 0.17168 0.17988 0.18218 0.18965 0.19210 0.20549 0.20707 0.20942 0.21778 0.22021 0.23161 0.23649 0.24103 0.25047 0.25581 0.26666 0.27238 0.27352 0.27774 0.28113 0.28573 0.29075 0.29547 0.30532 0.31626 0.32575 0.32919 0.33113 0.33411 0.33910 0.34389 0.35163 0.35353 0.35840 0.36534 0.36977 0.37410 0.37641 0.37914 0.38402 0.38816 0.39496 0.39876 0.40094 0.41260 0.41490 0.42174 0.42435 0.42956 0.43741 0.44026 0.44509 0.45804 0.46075 0.48214 0.48779 0.49201 0.49963 0.51157 0.52128 0.52958 0.54172 0.55541 0.56660 0.57785 0.59992 0.60515 0.60906 0.61976 0.63221 0.64275 0.64476 0.65679 0.67112 0.68368 0.69434 0.70484 0.71658 0.73503 0.75160 0.76507 0.78372 0.81041 0.81799 0.84113 0.86671 0.87483 0.89823 0.90370 0.91509 0.92255 0.93905 0.94485 0.96358 0.97663 0.98133 0.98300 0.99808 1.01159 1.02766 1.04288 1.05283 1.06761 1.07607 1.08767 1.10732 1.12103 1.12840 1.14129 1.17760 1.18934 1.19256 1.20742 1.21163 1.25191 1.28907 1.30796 1.32809 1.33499 1.35716 1.46487 1.49345 1.49500 1.49747 1.75137 22.29668 22.42097 22.43145 22.48622 22.53843 22.54699 22.55980 22.57720 22.58736 22.60196 22.64772 22.65152 22.67863 22.68858 22.69549 22.75284 22.77370 22.78305 31.49357 31.54883 41.51792 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 O N N C C C C C 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 -0.262958 -0.118444 -0.292419 -0.509932 0.134167 -0.015860 0.192135 -0.363445 0.302751 0.321909 -0.391913 -0.378157 -0.399402 -0.387968 -0.234613 -0.234321 -0.239315 -0.239564 -0.623542 -0.245733 -0.246787 0.256269 0.222995 0.218238 0.220351 0.253833 0.264318 0.255622 0.258265 0.264772 0.230868 0.228766 0.227976 0.226317 0.194584 0.223077 0.227659 0.230975 0.228525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.262958 -0.118444 -0.038585 -0.030668 0.134167 -0.015860 0.192135 0.075144 0.302751 0.321909 -0.127596 -0.122535 -0.141137 -0.123196 -0.003746 -0.005554 -0.011338 -0.013247 0.021779 -0.014759 -0.018262 0.00000 -7.00625602e-02 1.04499112e-02 -1.82500580e-02 2.80001472e+02 1.10812815e+01 2.76042497e+02 -1.48763309e+01 -1.52081238e+01 1.22541322e+02 -6.6599 -2.9497 0.0002 0.0005 0.0007 3.4149 5.9201 30.3086 41.5472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2329 30.1601 41.5413 46.7364 65.5376 77.7961 94.1297 104.1398 129.8663 137.2275 205.8498 233.5112 236.7784 243.7447 259.9245 291.9723 332.6608 358.2359 401.2265 407.6101 411.1655 433.3816 494.3189 518.6071 575.5595 614.3394 615.7694 648.8892 661.5657 665.5323 691.7151 697.3868 701.8917 704.8903 770.0121 771.6733 780.0485 791.2613 850.5145 860.1218 906.9891 926.2104 933.8415 940.2913 966.3725 979.1635 985.5112 987.7391 989.0097 993.9069 996.6724 999.3536 1019.3942 1027.1909 1030.8726 1039.6492 1077.9767 1082.8996 1100.9741 1120.8968 1125.5277 1165.8563 1168.3330 1172.6854 1174.3420 1189.6237 1194.9158 1203.0997 1239.6820 1283.2249 1308.9662 1318.6758 1323.5960 1357.4449 1368.7306 1377.4471 1379.3820 1435.1658 1437.0215 1438.4452 1450.0631 1456.4518 1467.6192 1468.0072 1488.8855 1494.8915 1498.6692 1544.4076 1573.1332 1583.7010 1587.3685 1614.6785 1617.3074 2880.0487 2901.0162 2978.0413 3016.0233 3018.6637 3076.7091 3082.4494 3124.6636 3128.3664 3134.7695 3138.1734 3148.7887 3153.0283 3159.1390 3162.0914 3169.1432 3171.3013 3440.2096 3.2257 3.6581 4.6460 4.4533 1.8289 4.4966 2.9376 3.9027 6.4546 3.3690 2.8462 4.1554 1.5448 5.3888 3.1661 5.1321 3.9857 5.1582 2.8296 2.8918 5.6189 3.7378 3.6475 4.3229 4.7734 6.4326 6.4469 3.7889 1.8549 6.3412 3.5400 1.9503 4.5200 1.8097 1.7770 5.2818 2.0775 1.2977 1.2502 1.2457 6.7349 1.4505 1.4280 7.0507 2.2036 1.3856 1.4218 5.8682 5.7663 4.9290 1.3394 1.3107 2.0763 2.4053 2.8517 2.2507 1.7271 1.6742 1.4117 1.8929 3.4299 2.7753 2.2194 1.0628 1.0603 1.1311 1.1287 3.5646 1.6008 1.1094 1.6218 1.4250 1.3654 3.0669 1.4613 6.2183 7.0739 2.3481 1.1466 2.3273 1.2037 1.1019 2.1656 1.0806 1.0619 2.7539 1.0672 9.9033 6.8472 6.1556 7.2559 6.1389 6.2246 1.0556 1.0694 1.0681 1.0769 1.0881 1.0996 1.0941 1.0847 1.0849 1.0885 1.0887 1.0933 1.0931 1.0963 1.0958 1.1001 1.1009 1.0743 0.0001 0.0020 0.0047 0.0057 0.0046 0.0160 0.0153 0.0249 0.0641 0.0374 0.0711 0.1335 0.0510 0.1886 0.1260 0.2578 0.2599 0.3900 0.2684 0.2831 0.5597 0.4136 0.5251 0.6850 0.9317 1.4304 1.4402 0.9399 0.4783 1.6548 0.9979 0.5588 1.3120 0.5298 0.6208 1.8531 0.7448 0.4787 0.5328 0.5430 3.2643 0.7331 0.7337 3.6729 1.2125 0.7827 0.8136 3.3732 3.3231 2.8688 0.7839 0.7713 1.2712 1.4953 1.7855 1.4333 1.1825 1.1567 1.0082 1.4012 2.5600 2.2226 1.7850 0.8611 0.8615 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