Gaussian 09 GINC-KIMIK2073 CBGUSER 000186118 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20440.inp" -scrdir="/scratch/" chk=000186118.chk nprocshared=4 mem=3GB #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 000186118 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 16 14 14 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 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 R42 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 14 37 17 6 9 12 11 13 17 6 8 11 20 10 21 8 9 13 22 23 24 25 26 14 27 28 29 30 15 31 32 16 15 33 34 35 18 36 19 19 38 39 1.4417 0.9728 1.2204 1.5043 1.5001 1.5025 1.495 1.3823 1.4615 1.5578 1.5352 1.5392 1.1181 1.5417 1.1235 1.5352 1.5466 1.5182 1.119 1.1068 1.1047 1.1115 1.1144 1.5344 1.1153 1.1028 1.1162 1.1224 1.532 1.1136 1.1119 1.3848 1.532 1.1119 1.1056 1.112 1.4191 1.0836 1.4417 1.3654 1.0921 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 14 6 6 9 11 11 13 6 6 6 8 8 11 3 3 3 5 5 10 8 8 8 9 9 13 5 5 5 7 7 23 3 3 3 7 7 25 6 6 6 14 14 27 4 4 4 5 5 29 3 3 3 15 15 31 4 4 7 1 1 1 10 10 15 12 12 12 14 14 34 13 13 18 2 2 4 16 16 19 17 17 18 1 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 9 12 12 13 17 17 8 11 20 11 20 20 5 10 21 10 21 21 9 13 22 13 22 22 7 23 24 23 24 24 7 25 26 25 26 26 14 27 28 27 28 28 5 29 30 29 30 30 15 31 32 31 32 32 7 16 16 10 15 33 15 33 33 14 34 35 34 35 35 18 36 36 4 19 19 19 38 38 18 39 39 111.3266 111.6232 111.7045 109.3572 122.9868 115.1413 121.8202 109.0846 113.5016 107.3697 110.0367 109.3779 107.3646 109.8569 109.6387 111.1421 110.4134 107.4753 108.2828 110.268 110.329 109.4014 109.6904 108.3246 108.7847 107.4281 110.7378 111.224 110.7269 110.8018 105.968 111.0411 113.184 107.1526 108.9596 109.1641 107.1918 110.8434 109.5097 110.2231 108.7658 111.1076 106.266 115.3815 107.1571 107.2411 110.2062 110.2103 106.1918 110.3064 107.4321 112.8492 108.985 110.0904 107.0246 119.5756 120.1291 120.2896 110.6497 104.1162 107.291 110.6782 111.6379 112.1594 110.3963 110.9251 110.4316 110.4265 108.9926 105.5499 120.1461 120.5531 119.2981 116.1117 128.4401 115.443 120.7402 118.5856 120.6741 121.7063 115.5343 122.7574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 37 37 37 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 13 13 13 17 17 17 11 11 17 17 11 11 13 13 8 8 8 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 3 3 3 5 5 5 21 21 21 9 9 9 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 9 9 22 22 6 6 6 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 7 7 1 1 1 10 10 10 33 33 33 13 13 36 36 2 2 4 4 16 16 38 38 1 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 10 15 33 5 10 21 5 10 21 7 25 26 7 25 26 15 31 32 15 31 32 5 29 30 5 29 30 7 16 7 16 2 19 2 19 3 10 21 3 10 21 3 10 21 7 23 24 7 23 24 7 23 24 4 29 30 4 29 30 4 29 30 14 27 28 14 27 28 14 27 28 5 23 24 5 23 24 5 23 24 3 25 26 3 25 26 3 25 26 4 16 4 16 4 16 1 15 33 1 15 33 1 15 33 14 34 35 14 34 35 14 34 35 18 36 18 36 12 34 35 12 34 35 12 34 35 19 38 19 38 18 39 18 39 17 39 17 39 49.1924 168.1321 -72.8146 -57.0481 -178.556 61.7666 -179.8363 58.6558 -61.0216 55.4519 -67.4664 174.5844 179.5707 56.6524 -61.2968 -59.3481 -178.0184 64.2509 176.5807 57.9105 -59.8202 -0.0355 -123.1682 123.1672 -177.463 59.4043 -54.2603 2.2124 -178.6495 179.4716 -1.3903 -2.5111 178.2437 -179.9717 0.7832 60.7652 -178.1918 -60.2814 -62.3135 58.7295 176.6399 179.1957 -59.7612 58.1492 -62.0044 176.9649 59.4097 63.1184 -57.9123 -175.4675 -179.1697 59.7996 -57.7556 89.5381 -148.9592 -32.079 -33.016 88.4867 -154.6331 -151.9682 -30.4654 86.4147 -56.4353 63.5709 -179.8647 -177.6081 -57.602 58.9624 64.9784 -175.0154 -58.4511 60.4278 -178.5346 -61.2505 -60.8942 60.1433 177.4275 179.4653 -59.4971 57.7871 -57.4118 67.9095 -175.3304 64.2895 -170.3891 -53.6291 -177.1032 -51.7818 64.9782 28.8666 -150.2701 -92.7982 88.0651 148.8794 -30.2574 170.4746 55.5881 -70.1052 50.0254 -64.8611 169.4456 -66.6063 178.5072 52.8139 57.0762 179.8153 -63.5235 174.7935 -62.4675 54.1938 -68.1082 54.6309 171.2921 1.4077 -179.1962 -179.4604 -0.0643 -174.5506 62.4194 -53.0937 -55.6303 -178.6604 65.8266 69.7696 -53.2605 -168.7736 -0.8638 179.2218 179.7325 -0.1819 -179.3643 1.1368 -0.2296 -179.7285 0.2817 179.7441 -179.8056 -0.3433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 11935 NPrTT= 60490 LenC2= 11048 LenP2D= 36515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.71D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00482 0.00585 0.00599 0.00654 0.00915 0.01057 0.01162 0.01182 0.01316 0.01652 0.01763 0.01984 0.02069 0.02128 0.02170 0.02261 0.02946 0.03155 0.03500 0.03991 0.04144 0.04224 0.04351 0.04501 0.04631 0.04676 0.04815 0.04876 0.04989 0.05029 0.05200 0.05289 0.05567 0.05631 0.05916 0.06100 0.06242 0.06416 0.06615 0.07227 0.07344 0.07812 0.07903 0.08141 0.08397 0.08897 0.09122 0.09303 0.09859 0.10238 0.10518 0.11533 0.13589 0.14297 0.14889 0.15466 0.15972 0.16001 0.16067 0.16672 0.17417 0.18248 0.20014 0.21901 0.22215 0.22807 0.23563 0.25091 0.25342 0.25763 0.26160 0.27272 0.27462 0.27800 0.28055 0.28785 0.29083 0.30042 0.30383 0.30575 0.31082 0.31365 0.31600 0.31748 0.31845 0.31977 0.32154 0.32220 0.32269 0.32304 0.32407 0.32456 0.32494 0.32926 0.33018 0.33112 0.33196 0.33503 0.34514 0.34607 0.35118 0.35604 0.38344 0.39839 0.41678 0.43063 0.47116 0.51241 0.53094 0.82527 RFO step: Lambda=-2.26770098D-08. 1 2 0.00067417 0.00000027 0.00000035 0.00000027 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 R42 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 A80 A81 A82 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.78285 1.87294 2.41145 2.81163 2.79675 2.81072 2.82289 2.61802 2.74467 2.94668 2.91745 2.91457 2.09331 2.92095 2.13299 2.91655 2.93652 2.87466 2.08830 2.09016 2.09128 2.12375 2.08932 2.91331 2.08899 2.09702 2.09125 2.08265 2.90690 2.08955 2.12256 2.63576 2.89533 2.10774 2.08812 2.08830 2.69983 2.06594 2.73980 2.62535 2.07122 2.06595 1.90327 1.95862 1.97194 1.92515 2.15561 1.97688 2.15039 1.91035 2.00741 1.85666 1.90859 1.91723 1.86134 1.93119 1.92925 1.91343 1.96475 1.84719 1.87497 1.89970 1.93808 1.93147 1.93769 1.87579 1.88029 1.85896 1.93704 1.92814 1.93955 1.91973 1.88101 1.95477 1.94604 1.88971 1.87800 1.91696 1.87688 1.94598 1.92783 1.89716 1.87603 1.93115 1.88487 2.00866 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0.00024 0.00021 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00007 -0.00006 0.00012 0.00012 -0.00017 -0.00015 -0.00024 -0.00007 -0.00005 -0.00013 -0.00005 -0.00003 -0.00012 0.00002 -0.00004 0.00002 -0.00004 0.00006 0.00002 0.00009 0.00005 -0.00004 0.00000 0.00003 0.00007 2.78298 1.87296 2.41152 2.81170 2.79677 2.81075 2.82289 2.61791 2.74479 2.94663 2.91749 2.91455 2.09333 2.92098 2.13299 2.91654 2.93650 2.87470 2.08832 2.09015 2.09127 2.12376 2.08933 2.91327 2.08898 2.09701 2.09128 2.08266 2.90696 2.08956 2.12256 2.63582 2.89531 2.10772 2.08812 2.08828 2.69971 2.06593 2.73963 2.62542 2.07121 2.06594 1.90321 1.95868 1.97189 1.92523 2.15557 1.97693 2.15038 1.91047 2.00755 1.85663 1.90846 1.91721 1.86125 1.93134 1.92915 1.91335 1.96477 1.84719 1.87498 1.89963 1.93814 1.93145 1.93760 1.87590 1.88029 1.85894 1.93699 1.92818 1.93959 1.91965 1.88108 1.95472 1.94609 1.88973 1.87801 1.91700 1.87682 1.94587 1.92772 1.89721 1.87612 1.93117 1.88493 2.00857 1.86099 1.86318 1.92225 1.96079 1.83753 1.95700 1.88443 1.93037 1.91692 1.90504 1.86790 2.07341 2.09108 2.11852 1.95704 1.86338 1.91715 1.91050 1.90504 1.91004 1.91780 1.92047 1.92309 1.91960 1.89613 1.88635 2.09181 2.07593 2.11545 2.07781 2.19815 2.00721 2.10330 2.08695 2.09293 2.12228 2.02579 2.13507 1.00204 3.09432 -1.11945 -0.95527 3.13929 1.07566 3.13777 0.94914 -1.11448 0.96107 -1.14454 3.07731 -3.10668 1.07089 -0.99044 -0.97579 -3.08980 1.15501 3.09933 0.98532 -1.05305 0.11753 -2.01951 2.30615 -3.04965 1.09649 -0.86103 -0.04971 3.11133 3.11999 -0.00216 0.00442 -3.13351 3.12051 -0.01742 1.03324 -3.08155 -1.03830 -1.12318 1.04521 3.08847 3.10375 -1.01104 1.03221 -1.08767 3.08213 0.99664 1.12607 -0.98731 -3.07280 -3.12018 1.04962 -1.03586 1.49479 -2.68460 -0.64227 -0.66270 1.44110 -2.79975 -2.73475 -0.63095 1.41138 -0.96136 1.12337 -3.09474 -3.13096 -1.04624 1.01884 1.12556 -3.07290 -1.00783 1.07326 -3.09821 -1.01659 -1.06480 1.04692 3.12853 3.13099 -1.04048 1.04114 -1.02616 1.11852 -3.12660 1.11223 -3.02628 -0.98821 -3.11870 -0.97402 1.06405 0.53611 -2.62524 -1.57980 1.54203 2.65380 -0.50756 3.05394 0.98936 -1.10082 0.93887 -1.12571 3.06729 -1.11554 3.10306 1.01288 0.98453 3.10069 -1.10418 3.07972 -1.08731 0.99100 -1.16065 0.95551 3.03382 0.01749 -3.12594 -3.10415 0.03561 -3.10632 1.06018 -1.00124 -0.98430 -3.10098 1.12078 1.10282 -1.01386 -3.07529 -0.01220 3.13369 3.13127 -0.00603 -3.11506 0.01699 0.02258 -3.12855 -0.00874 -3.14020 3.12854 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.003636 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.539384e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 14 37 17 6 9 12 11 13 17 6 8 11 20 10 21 8 9 13 22 23 24 25 26 14 27 28 29 30 15 31 32 16 15 33 34 35 18 36 19 19 38 39 1.4726 0.9911 1.2761 1.4879 1.48 1.4874 1.4938 1.3854 1.4524 1.5593 1.5438 1.5423 1.1077 1.5457 1.1287 1.5434 1.5539 1.5212 1.1051 1.1061 1.1067 1.1238 1.1056 1.5417 1.1054 1.1097 1.1066 1.1021 1.5383 1.1057 1.1232 1.3948 1.5321 1.1154 1.105 1.1051 1.4287 1.0932 1.4498 1.3893 1.096 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 14 6 6 9 11 11 13 6 6 6 8 8 11 3 3 3 5 5 10 8 8 8 9 9 13 5 5 5 7 7 23 3 3 3 7 7 25 6 6 6 14 14 27 4 4 4 5 5 29 3 3 3 15 15 31 4 4 7 1 1 1 10 10 15 12 12 12 14 14 34 13 13 18 2 2 4 16 16 19 17 17 18 1 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 9 12 12 13 17 17 8 11 20 11 20 20 5 10 21 10 21 21 9 13 22 13 22 22 7 23 24 23 24 24 7 25 26 25 26 26 14 27 28 27 28 28 5 29 30 29 30 30 15 31 32 31 32 32 7 16 16 10 15 33 15 33 33 14 34 35 34 35 35 18 36 36 4 19 19 19 38 38 18 39 39 109.0496 112.2204 112.9841 110.303 123.5074 113.2671 123.2085 109.4553 115.0161 106.3785 109.3542 109.8489 106.647 110.6492 110.5377 109.6314 112.5721 105.836 107.4276 108.8447 111.0436 110.6652 111.0213 107.4749 107.7326 106.5105 110.9842 110.4744 111.1281 109.9922 107.7741 112.0 111.4998 108.2726 107.6017 109.8335 107.5374 111.4966 110.4566 108.6992 107.4885 110.6468 107.9951 115.0877 106.6245 106.7514 110.1404 112.3369 105.2849 112.1281 107.9695 110.6011 109.83 109.1525 107.0238 118.7916 119.8099 121.3891 112.1273 106.7617 109.8521 109.4612 109.1514 109.4372 109.8862 110.0347 110.1871 109.9833 108.6382 108.0775 119.8532 118.9456 121.2012 119.0553 125.9396 115.0047 120.5086 119.5685 119.9224 121.5983 116.061 122.3383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 37 37 37 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 13 13 13 17 17 17 11 11 17 17 11 11 13 13 8 8 8 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 3 3 3 5 5 5 21 21 21 9 9 9 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 9 9 22 22 6 6 6 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 7 7 1 1 1 10 10 10 33 33 33 13 13 36 36 2 2 4 4 16 16 38 1 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 10 15 33 5 10 21 5 10 21 7 25 26 7 25 26 15 31 32 15 31 32 5 29 30 5 29 30 7 16 7 16 2 19 2 19 3 10 21 3 10 21 3 10 21 7 23 24 7 23 24 7 23 24 4 29 30 4 29 30 4 29 30 14 27 28 14 27 28 14 27 28 5 23 24 5 23 24 5 23 24 3 25 26 3 25 26 3 25 26 4 16 4 16 4 16 1 15 33 1 15 33 1 15 33 14 34 35 14 34 35 14 34 35 18 36 18 36 12 34 35 12 34 35 12 34 35 19 38 19 38 18 39 18 39 17 39 17 57.514 177.3873 -64.0421 -54.7563 179.8478 61.6057 179.7644 54.3685 -63.8736 55.0676 -65.5753 176.3174 -177.9996 61.3575 -56.7498 -55.9032 -177.0255 66.1845 177.5902 56.468 -60.3221 6.687 -115.7628 132.0781 -174.7744 62.7759 -49.3833 -2.8391 178.2646 178.7655 -0.1308 0.2545 -179.5345 178.7981 -0.9909 59.2268 -176.5329 -59.4646 -64.3256 59.9146 176.9829 177.857 -57.9027 59.1655 -62.3274 176.585 57.0996 64.501 -56.5866 -176.072 -178.7802 60.1322 -59.3532 85.6852 -153.7724 -36.7553 -37.9209 82.6215 -160.3614 -156.6488 -36.1064 80.9107 -55.0664 64.3814 -177.301 -179.3682 -59.9203 58.3972 64.5133 -176.0389 -57.7213 61.4804 -177.524 -58.2596 -61.0283 59.9673 179.2317 179.3748 -59.6296 59.6348 -58.7773 64.1022 -179.1227 63.7448 -173.3756 -56.6006 -178.6704 -55.7909 60.9841 30.7406 -150.3812 -90.4986 88.3796 152.0738 -29.048 174.9585 56.6731 -63.0845 53.7656 -64.5199 175.7226 -63.9357 177.7788 58.0213 56.4113 177.6584 -63.2648 176.4557 -62.2972 56.7796 -66.4985 54.7486 173.8254 1.0056 -179.0994 -177.8613 2.0337 -177.9693 60.7528 -57.3533 -56.3923 -177.6703 64.2237 63.1896 -58.0884 -176.1944 -0.7003 179.5496 179.4072 -0.343 -178.4833 0.9725 1.2888 -179.2553 -0.4988 -179.9202 179.2505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.611390 0.000000 4.181243 4.976523 0.000000 6.146423 2.279291 3.224216 0.000000 4.984928 4.181573 2.506360 2.564552 0.000000 3.800652 4.994174 1.504348 3.417758 1.557802 0.000000 6.505189 4.785753 2.511558 2.507464 2.474983 2.925791 0.000000 6.282617 4.870051 2.951368 2.821373 1.535240 2.519453 1.535178 0.000000 5.647706 5.470937 1.500072 3.338176 2.925312 2.485240 1.546551 2.528541 0.000000 2.448071 5.056316 2.489746 4.121681 2.545375 1.541697 4.339126 3.889758 3.838417 0.000000 5.243733 2.646855 3.055263 1.495032 1.539183 2.590010 2.946782 2.518985 3.587510 3.050109 0.000000 3.722617 6.168820 1.502535 4.624715 3.858774 2.488474 3.834717 4.329870 2.449892 2.931769 4.442169 0.000000 6.690444 3.548719 3.001623 1.382307 2.916557 3.560979 1.518209 2.506224 2.505800 4.643793 2.529069 4.361822 0.000000 1.441685 6.235303 2.922687 5.305824 3.910693 2.532711 5.249293 5.052145 4.326039 1.534397 4.453979 2.515867 5.642683 0.000000 2.345768 6.231546 2.490410 5.176167 4.372426 2.946356 5.001374 5.260735 3.812442 2.522171 4.743554 1.531955 5.286121 1.531951 0.000000 7.745925 4.063141 4.008843 2.397948 4.300763 4.834867 2.518621 3.748901 3.305733 5.881504 3.790811 5.160793 1.384806 6.740892 6.149256 0.000000 6.781008 1.220380 4.392537 1.461466 3.881320 4.670749 3.871390 4.253189 4.619570 5.062901 2.495507 5.641229 2.485352 6.185590 5.977750 2.848472 0.000000 8.263681 3.605330 4.967774 2.791670 5.181217 5.772099 3.826214 4.885903 4.546421 6.573662 4.284424 6.059934 2.430093 7.448117 6.824567 1.419092 2.451931 0.000000 7.847538 2.399083 5.119939 2.454563 5.018099 5.706318 4.330803 5.077599 5.064052 6.238387 3.798117 6.261867 2.812614 7.214120 6.751629 2.420506 1.441727 1.365373 0.000000 5.134933 4.694775 3.454380 3.439020 1.118137 2.171862 3.456251 2.178606 3.934685 2.752298 2.155596 4.652621 3.935789 4.184591 4.975561 5.314524 4.619247 6.138829 5.861612 0.000000 4.161567 6.050738 2.178162 4.362392 2.177160 1.123462 3.322723 2.730953 2.779069 2.173868 3.529241 2.776106 4.308447 2.802558 3.360432 5.557111 5.695290 6.633554 6.689399 2.459380 0.000000 7.543696 5.609829 3.463778 3.362419 3.457249 3.930342 1.118982 2.179487 2.175344 5.400160 3.957906 4.621344 2.156660 6.241661 5.923405 2.646626 4.601622 4.042589 4.806582 4.322436 4.132800 0.000000 7.155727 4.803062 3.975131 2.958345 2.187567 3.495554 2.187374 1.106840 3.499118 4.720008 2.756243 5.400038 2.766739 6.005680 6.277885 3.874643 4.229212 4.885636 5.021409 2.523324 3.733431 2.521914 0.000000 6.506946 5.948134 3.328736 3.908429 2.192055 2.767715 2.186672 1.104653 2.792393 4.190042 3.490546 4.479362 3.472324 5.191664 5.487493 4.619148 5.350815 5.855569 6.145400 2.516386 2.508246 2.510895 1.765806 0.000000 5.993000 6.498793 2.190552 4.329726 3.423945 2.848630 2.178146 2.826919 1.111519 4.257997 4.407780 2.719130 3.458918 4.584314 4.169133 4.210388 5.671810 5.530454 6.123533 4.256499 2.684835 2.440712 3.818676 2.639377 0.000000 6.131672 5.708313 2.116153 3.684205 3.895426 3.425447 2.182943 3.489675 1.114395 4.602500 4.267003 2.665947 2.691125 4.900598 4.056891 3.028454 4.743646 4.193969 4.894918 4.957639 3.800952 2.533194 4.342936 3.824746 1.791532 0.000000 2.621532 4.173134 2.764428 3.646471 2.762512 2.183888 4.488617 4.188886 4.144670 1.115349 2.650626 3.345867 4.415971 2.167830 2.794397 5.574787 4.322201 6.044494 5.530497 3.084210 3.100852 5.601886 4.893667 4.736591 4.799747 4.759767 0.000000 2.780201 5.454283 3.450789 4.691423 2.779702 2.183638 4.958268 4.183801 4.657594 1.102754 3.382826 3.937979 5.324734 2.188409 3.489088 6.637405 5.617061 7.324305 6.903113 2.521715 2.496141 5.984913 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2.531521 2.480879 2.496515 0.000000 2.613015 5.631451 2.799671 4.874973 4.565457 3.349421 5.186624 5.556030 4.143219 2.764153 4.634826 2.181902 5.172061 2.156592 1.105079 5.937736 5.418604 6.380715 6.146492 5.203554 4.043006 6.132521 6.494817 5.931935 4.741101 4.261631 2.544358 3.783353 5.655489 4.029461 2.498266 3.102472 3.080964 1.788859 0.000000 8.518533 5.240277 4.429881 3.389051 4.934451 5.351367 2.737927 4.133073 3.425932 6.563717 4.681854 5.421241 2.148625 7.317215 6.617528 1.093246 3.967365 2.203317 3.440531 5.952720 5.907733 2.427551 4.300381 4.811156 4.163900 3.002267 6.428797 7.337556 5.249947 5.358837 5.095165 5.956877 7.746138 7.421104 6.471342 0.000000 0.991118 7.015111 4.828726 6.633280 5.185549 4.124707 6.995274 6.544820 6.237690 2.670055 5.591774 4.519012 7.277254 2.025755 3.283949 8.433848 7.271272 8.960577 8.449611 5.073631 4.347111 8.018803 7.354690 6.653778 6.472867 6.859409 2.923924 2.562462 6.229433 4.881673 5.411969 4.776378 2.418259 3.582817 3.517561 9.075399 0.000000 9.364740 4.576999 5.911837 3.890904 6.259025 6.789318 4.729017 5.895788 5.401824 7.632193 5.381685 6.860620 3.431403 8.444567 7.689120 2.188121 3.469856 1.096040 2.156505 7.225324 7.620378 4.758736 5.885088 6.814333 6.360516 4.942011 7.134495 8.419419 5.761053 5.771292 6.450262 7.670967 9.133870 8.510013 7.184257 2.535964 9.939676 0.000000 8.623284 2.679652 6.100076 3.428497 5.962180 6.624923 5.441260 6.152998 6.146040 7.036342 4.623332 7.129922 3.921061 8.007579 7.512652 3.453816 2.165628 2.179492 1.093254 6.738811 7.649091 5.902146 6.070512 7.231399 7.229720 5.993162 6.259626 7.684349 4.776181 4.673813 6.962182 8.105715 8.882919 8.429110 6.789409 4.368358 9.072957 2.520948 0.000000 0.6426507 0.2678989 0.2432285 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= 226 226 226 227 227 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 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= 11935 NPrTT= 60490 LenC2= 11031 LenP2D= 36415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.059666981015 -842.171547911757 -0.111880930742 -842.247636470268 -0.076088558510 -841.631185192383 0.616451277885 -842.389325250130 -0.758140057746 -842.433233264371 -0.043908014242 -842.435907466708 -0.002674202336 -842.436026229841 -0.000118763133 -842.436082706642 -0.000056476802 -842.436085206706 -0.000002500064 -842.435743875631 0.000341331075 -842.435744737542 -0.000000861911 -842.435744126598 0.000000610944 -842.435745174801 -0.000001048204 -842.435745210129 -0.000000035328 -842.435745212234 -0.000000002105 -842.435745212637 -0.000000000403 -842.435745212664 -0.000000000027 -842.435745212642 0.000000000023 -842.435745213 19 8.386688899322e+02 -5.033195546518e+03 1.816918630398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.48344559e-01 -2.22908783e+00 -6.52245505e-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 8 8 7 7 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 1 1 -0.008924465 0.016158100 0.016340249 -0.008217787 0.073042664 -0.025254856 -0.007358952 -0.013978193 -0.004187685 -0.001115458 -0.012365766 0.005646611 -0.002978485 -0.003769208 -0.004093001 0.005048313 0.005968906 0.000838169 0.003645371 -0.006216556 -0.000507819 0.002845671 -0.002673275 -0.006742609 0.001647362 0.008538837 0.007957764 0.003785662 -0.002436720 0.005691966 0.001377676 0.013217855 0.000078720 0.010906403 0.007500577 0.007808923 -0.001091581 -0.004723719 -0.005677083 0.001173475 0.003425981 0.002845288 0.000727073 -0.001280578 0.003434153 0.003092185 -0.000570398 0.003805642 -0.000633221 -0.056981170 0.011648435 0.005029848 -0.013854102 0.008143979 0.000728467 0.017279741 -0.002745994 0.001222284 -0.000339026 0.006484305 0.000774816 -0.001257079 0.000709790 -0.003365285 0.007740006 0.002346448 0.001068970 0.000679675 0.000792347 -0.002842154 -0.000537307 0.001346038 -0.004768247 -0.002545996 -0.002878420 -0.002088209 0.000042513 -0.004450769 -0.006940762 -0.005039209 0.002173406 -0.002370913 -0.001827676 -0.004647473 -0.001996212 -0.001497357 0.006288507 0.010641780 -0.006913446 -0.005700761 -0.001140886 -0.000441948 -0.004298386 -0.000976467 -0.003845874 -0.004113656 0.005271444 -0.007379531 -0.000429836 -0.001625701 -0.002036422 -0.002014679 -0.000505601 -0.002957409 -0.005157162 -0.001440900 -0.007254553 -0.000085965 -0.003672729 0.005835438 -0.014265066 0.002612981 0.000624270 0.001727500 0.002454231 0.002667953 0.001142981 0.073042664 0.010567679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.447605696194 -842.447618752978 -0.000013056784 -842.447618427420 0.000000325558 -842.447618841080 -0.000000413660 -842.447618869858 -0.000000028778 -842.447618876269 -0.000000006411 -842.447618876606 -0.000000000337 -842.447618876671 -0.000000000065 -842.447618876674 -0.000000000003 -842.447618877 9 8.382816504066e+02 -5.015795402824e+03 1.808375041684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758066 -18.711349 -14.052473 -13.998943 -9.982120 -9.959059 -9.952759 -9.940869 -9.934287 -9.933296 -9.928018 -9.926634 -9.921941 -9.916510 -9.911848 -9.902204 -9.900252 -9.898597 -9.893117 -0.931963 -0.925801 -0.874718 -0.855769 -0.759304 -0.751983 -0.729208 -0.707743 -0.678318 -0.657661 -0.634877 -0.585703 -0.582369 -0.573342 -0.563527 -0.550841 -0.508111 -0.483457 -0.465298 -0.459222 -0.455077 -0.444705 -0.431927 -0.421915 -0.414936 -0.411089 -0.401961 -0.392561 -0.384630 -0.377593 -0.373026 -0.364060 -0.353475 -0.344398 -0.341468 -0.336902 -0.323849 -0.321055 -0.313817 -0.309458 -0.304564 -0.292452 -0.292124 -0.282012 -0.277401 -0.264766 -0.250712 -0.218813 -0.188792 -0.180680 -0.174260 -0.061508 -0.018137 0.038463 0.061299 0.073181 0.078575 0.080815 0.085003 0.091697 0.098189 0.108554 0.112590 0.115735 0.121197 0.126431 0.132660 0.134905 0.136940 0.138072 0.142965 0.149803 0.155638 0.159434 0.162271 0.173052 0.178984 0.186048 0.190320 0.192749 0.198687 0.202781 0.205859 0.210815 0.216007 0.221476 0.229487 0.232698 0.239055 0.245599 0.251865 0.259642 0.272540 0.275674 0.282423 0.284197 0.300336 0.304099 0.313156 0.320284 0.328987 0.335517 0.351291 0.351715 0.358126 0.361085 0.365177 0.369751 0.376257 0.377358 0.380464 0.395893 0.404726 0.414434 0.431855 0.432679 0.437110 0.453014 0.457437 0.463941 0.468191 0.470137 0.476180 0.491474 0.493622 0.510341 0.517586 0.520862 0.533298 0.543322 0.556237 0.573146 0.580879 0.598416 0.605845 0.621085 0.626093 0.657871 0.686108 0.703148 0.730273 0.744071 0.772068 0.785922 0.799929 0.812084 0.816950 0.834880 0.843245 0.864573 0.885782 0.893982 0.912277 0.930569 0.931200 0.938410 0.954194 0.955441 0.973368 0.984998 0.995155 1.010337 1.014279 1.036689 1.039478 1.056480 1.069669 1.087759 1.092144 1.100433 1.116134 1.143447 1.147559 1.165344 1.174570 1.183290 1.202397 1.222373 1.239396 1.252285 1.279708 1.297843 1.368857 1.385593 1.413759 1.439015 1.472876 1.548726 1.578926 1.617228 1.737234 1.744998 22.350750 22.461727 22.493201 22.541273 22.546301 22.580212 22.594620 22.618140 22.648757 22.658355 22.668910 22.685021 22.686952 22.694234 22.754820 31.536040 31.569873 41.526919 41.597728 29.118247 29.117734 22.044775 22.048226 15.956885 15.955522 15.960300 15.958815 15.957116 15.957366 15.956471 15.958090 15.957095 15.955809 15.956510 15.954108 15.955394 15.954329 15.956002 2.247043 2.515202 2.034168 1.827289 1.438063 1.538016 1.558771 1.591762 1.538032 1.694172 1.528995 1.498730 1.500589 1.488559 1.513701 1.617830 1.265131 1.445904 1.216895 1.355475 1.299274 1.276688 1.199997 1.133029 1.151290 1.161939 1.274612 1.244500 1.245615 1.300267 1.388008 1.584628 1.445859 1.250444 1.290988 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0.06381 0.01859 -0.01856 0.00234 -0.03228 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13237 0.85943 0.94657 0.92201 1.24343 1.09050 1.09852 0.45408 0.35220 0.33787 1.13251 0.85921 0.96943 0.86681 1.19665 1.05765 1.12529 0.42573 0.26839 0.39007 1.15940 0.83081 0.82625 0.80521 1.00470 1.07022 0.93591 0.16860 0.24407 0.06718 1.15928 0.83087 0.83029 0.74224 1.02620 0.98757 1.04363 0.26409 0.04127 0.29120 1.17429 0.81403 0.71698 0.61788 0.86470 0.86069 0.90288 0.00116 -0.00740 0.16777 1.17439 0.81404 0.72690 0.59057 0.87919 0.89540 0.80517 0.05630 0.10480 -0.02689 1.17426 0.81402 0.71894 0.63320 0.87521 0.89788 0.87049 0.07099 0.15486 0.04762 1.17426 0.81416 0.71775 0.67142 0.91065 0.88462 0.87373 0.24189 0.14135 0.12331 1.17435 0.81411 0.73078 0.64657 0.86074 0.83430 0.93085 0.08149 0.13411 0.19396 1.17427 0.81411 0.72266 0.64452 0.88328 0.88855 0.90342 0.13633 0.16275 0.17449 1.17429 0.81416 0.73111 0.66253 0.84664 0.93140 0.86566 0.12282 0.13362 0.13508 1.17434 0.81418 0.73092 0.63210 0.84425 0.90408 0.88105 0.11913 0.13616 0.15117 1.17442 0.81397 0.76596 0.32756 0.88588 0.82492 0.84104 0.00013 -0.15133 0.03347 1.17446 0.81408 0.73833 0.55581 0.85362 0.77240 0.90916 0.11666 0.03239 0.10232 1.17425 0.81417 0.72509 0.62644 0.91119 0.88967 0.87674 0.14886 0.13421 0.11993 1.17426 0.81417 0.74000 0.54798 0.87197 0.92735 0.85789 0.11852 0.19407 0.19760 1.17451 0.81403 0.78880 0.23901 0.84093 0.82241 0.83734 0.13294 0.09102 0.13105 1.17444 0.81411 0.75980 0.50146 0.85618 0.91763 0.82225 0.16688 -0.05938 0.19540 1.17434 0.81413 0.74897 0.55291 0.86061 0.93255 0.83447 0.18963 0.05351 0.18244 0.51555 0.26916 0.51176 0.29951 0.51528 0.24829 0.51386 0.24530 0.51358 0.25998 0.51029 0.30425 0.51609 0.25208 0.51064 0.25050 0.51305 0.30233 0.51149 0.23592 0.51011 0.22464 0.51610 0.26323 0.51072 0.31356 0.51677 0.30082 0.51168 0.27446 0.50943 0.26174 0.51521 0.24990 0.49051 0.17808 0.51531 0.25592 0.51050 0.24691 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 O N N 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 H H -0.436974 -0.291750 -0.112334 -0.216650 -0.112965 -0.019853 -0.257466 -0.553154 -0.401257 -0.504370 -0.417307 -0.387386 0.483982 -0.069234 -0.420548 -0.443808 0.127943 -0.148792 -0.343555 0.215294 0.188729 0.236433 0.240842 0.226439 0.185464 0.231834 0.238860 0.184611 0.252595 0.265255 0.220663 0.175723 0.182407 0.213853 0.228823 0.234889 0.331405 0.228773 0.242587 0.00000 -7.55867751e-01 -2.41768723e+00 -6.18238673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9212 -6.1451 -1.5714 6.6275 -113.9281 -122.2840 -106.7492 -5.6409 13.0544 -2.4673 0.3923 -7.9636 7.5713 -5.6409 13.0544 -2.4673 39.7559 -40.7770 -1.3039 -9.1167 -24.7635 -9.3925 7.6448 1.4475 4.1584 26.7524 -4209.0878 -1490.3837 -933.4266 56.5514 296.5469 -77.5122 24.5313 -12.8065 3.0455 -985.6506 -801.8850 -387.9801 -72.4188 79.3893 0.2614 0 -842.4476189 4.855E-9 2.305E-5 0.2916682,-5.9207265,5.6290583,-4.1938723,9.7056073,-1.8343453 C01 [X(C15H20N2O2)] -0.7558678 -2.4176872 -0.6182387 @ -0.000031682 0.000011474 -0.000037859 -0.000000815 0.000017512 -0.000051099 -0.000014394 0.000000787 0.000022209 0.000001996 -0.000020925 0.000004739 -0.000000112 -0.000019204 0.000020291 0.000007067 -0.000016245 -0.000006488 0.000003965 -0.000019167 0.000030500 0.000000577 -0.000031554 0.000009437 -0.000011859 0.000027313 0.000009513 -0.000021931 0.000016549 -0.000018208 -0.000006401 -0.000037163 -0.000018056 0.000009800 0.000009869 -0.000007708 -0.000026241 0.000026836 -0.000025186 0.000042806 -0.000000832 -0.000015468 -0.000017077 0.000055646 -0.000007462 0.000026903 0.000008457 0.000040307 0.000060068 -0.000063104 0.000033178 -0.000014620 -0.000044710 -0.000004673 -0.000032532 0.000042067 -0.000050495 0.000001680 -0.000029142 -0.000007698 -0.000004863 -0.000003427 0.000014701 -0.000006687 -0.000014664 0.000028442 -0.000005197 -0.000034840 0.000020171 -0.000004609 -0.000024616 0.000031227 -0.000006489 0.000002724 0.000037992 -0.000007363 0.000009607 0.000030617 0.000011540 -0.000001575 -0.000027514 0.000009121 -0.000010574 -0.000012868 0.000009420 -0.000033225 -0.000020570 0.000012819 -0.000007142 -0.000023308 -0.000003777 0.000033027 0.000014499 -0.000008276 0.000032344 0.000024955 -0.000003742 0.000016368 0.000004636 0.000001262 0.000044279 -0.000006979 0.000005295 0.000026788 -0.000014936 -0.000014791 0.000005759 0.000020345 0.000029784 0.000022591 -0.000025330 -0.000001718 0.000015997 0.000002481 0.000011073 -0.000013882 -0.000018335 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000186118 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21134.inp" -scrdir="/scratch/" chk=000186118-Freq.chk nprocshared=4 mem=3GB #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 000186118 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 16 14 14 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 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000743 0.000163 0.062102 0.020692 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.623909e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.6910270327 230 536 230 70 70 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 0 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.783489 0.000000 4.276187 5.043775 0.000000 6.298202 2.353324 3.237231 0.000000 5.081543 4.211513 2.506284 2.562029 0.000000 3.863707 5.005688 1.487850 3.402512 1.559316 0.000000 6.608197 4.853505 2.515571 2.502683 2.473815 2.930811 0.000000 6.372367 4.940231 2.955377 2.839852 1.543848 2.533489 1.543372 0.000000 5.713091 5.538880 1.479977 3.338949 2.906124 2.463631 1.553941 2.519138 0.000000 2.501123 5.095253 2.493293 4.153088 2.582820 1.545698 4.364448 3.926326 3.826943 0.000000 5.440246 2.674597 3.113277 1.493808 1.542326 2.616147 2.944693 2.518030 3.605003 3.139689 0.000000 3.782643 6.197790 1.487370 4.609585 3.854431 2.480766 3.832242 4.331467 2.435203 2.911631 4.485377 0.000000 6.848753 3.631455 3.036318 1.385399 2.926325 3.572419 1.521206 2.526291 2.534700 4.691156 2.536874 4.373763 0.000000 1.472623 6.302335 2.939483 5.352031 3.949795 2.551927 5.277622 5.084276 4.319844 1.541660 4.560736 2.513387 5.702539 0.000000 2.411942 6.281140 2.510418 5.199521 4.395944 2.954495 5.024772 5.288205 3.816744 2.509601 4.830368 1.538267 5.333279 1.532144 0.000000 7.915511 4.147746 4.053720 2.405404 4.320593 4.854837 2.543563 3.784829 3.360443 5.931138 3.802550 5.181319 1.394784 6.804860 6.200558 0.000000 6.925061 1.276085 4.400123 1.452416 3.853574 4.630098 3.870657 4.260206 4.626895 5.062637 2.460703 5.617001 2.496582 6.211968 5.985901 2.874253 0.000000 8.432356 3.671197 5.004825 2.794996 5.192499 5.775464 3.851956 4.924021 4.595738 6.607174 4.285702 6.066078 2.443445 7.500542 6.859747 1.428686 2.478481 0.000000 7.995142 2.429447 5.138536 2.447800 5.008203 5.681312 4.348938 5.105617 5.094887 6.243692 3.777132 6.244906 2.828336 7.242815 6.761020 2.446732 1.449839 1.389275 0.000000 5.182706 4.707289 3.430412 3.436331 1.107733 2.152365 3.452675 2.184464 3.899826 2.762387 2.141196 4.626065 3.941919 4.193413 4.969892 5.331766 4.585790 6.147786 5.847415 0.000000 4.184305 6.061841 2.148528 4.341103 2.160111 1.128732 3.311809 2.713614 2.740648 2.169858 3.537200 2.777606 4.307961 2.807841 3.371185 5.570462 5.653510 6.635725 6.666303 2.424181 0.000000 7.619694 5.675200 3.441025 3.349047 3.456557 3.927306 1.105083 2.192490 2.160385 5.411324 3.944010 4.592933 2.135251 6.246647 5.919136 2.648157 4.598200 4.056895 4.822281 4.329479 4.118221 0.000000 7.255982 4.891283 3.985743 2.996848 2.197696 3.508242 2.199095 1.106066 3.497433 4.763444 2.745308 5.403692 2.793831 6.043818 6.310416 3.919055 4.258494 4.940337 5.072622 2.538609 3.712768 2.548198 0.000000 6.525145 6.012074 3.282341 3.919118 2.191665 2.754020 2.185081 1.106658 2.740306 4.186786 3.488025 4.435408 3.484365 5.169460 5.463253 4.651098 5.352890 5.891893 6.171223 2.526210 2.458471 2.531313 1.787564 0.000000 6.004504 6.550400 2.161600 4.318271 3.359012 2.797161 2.175765 2.763569 1.123841 4.207708 4.389337 2.727485 3.483779 4.543488 4.171627 4.281944 5.671615 5.600216 6.164394 4.165454 2.597826 2.437700 3.761175 2.515290 0.000000 6.213685 5.837203 2.106848 3.729182 3.891938 3.405022 2.191568 3.485139 1.105621 4.598564 4.322534 2.632587 2.756164 4.892988 4.058430 3.127160 4.814082 4.299261 4.989788 4.934679 3.751419 2.498190 4.353663 3.762060 1.798400 0.000000 2.677705 4.252401 2.790754 3.731231 2.838118 2.192158 4.552362 4.270030 4.162722 1.105444 2.804089 3.312191 4.509487 2.150117 2.751917 5.664608 4.370055 6.116413 5.574191 3.129503 3.100216 5.649480 4.991917 4.773328 4.782271 4.795862 0.000000 2.807623 5.494992 3.441645 4.722825 2.800335 2.172654 4.967118 4.197118 4.627895 1.109695 3.457162 3.916508 5.362690 2.194219 3.483306 6.681286 5.620174 7.358836 6.913424 2.519407 2.463947 5.984211 4.897340 4.353315 4.878764 5.510948 1.792031 0.000000 6.214202 2.632184 4.182767 2.098101 2.186048 3.518621 3.648392 2.956640 4.555536 3.939953 1.106643 5.564336 3.186753 5.440246 5.861523 4.348274 2.700813 4.690674 4.044858 2.333421 4.302257 4.509432 2.775370 3.905979 5.261982 5.298016 3.596713 3.997350 0.000000 4.723105 2.440708 3.241735 2.096442 2.210291 2.755914 3.782398 3.474573 4.105496 2.719621 1.102091 4.390879 3.274005 4.079809 4.390206 4.422369 2.598037 4.698525 3.979794 2.648652 3.797142 4.841136 3.820936 4.349162 4.937049 4.735158 2.051106 3.085900 1.755646 0.000000 4.582325 6.442642 2.109436 4.858550 4.614851 3.415485 4.071621 4.905049 2.627752 3.900743 5.052016 1.105744 4.448997 3.475109 2.177833 4.971222 5.737643 5.791444 6.117829 5.503636 3.775585 4.691030 5.936434 5.081380 3.024735 2.338723 4.109874 4.952315 6.154153 4.974996 0.000000 4.137223 7.132600 2.156278 5.388975 4.229311 2.808498 4.165918 4.519857 2.707077 3.365197 5.158018 1.123213 5.020379 2.806656 2.182109 5.858868 6.527266 6.890557 7.170222 4.872850 2.633839 4.779670 5.625375 4.342684 2.513726 3.009069 4.036536 4.186939 6.182719 5.183276 1.792067 0.000000 2.127968 7.187602 3.325097 6.014444 4.261284 2.815532 5.523202 5.215616 4.493861 2.179218 5.174732 2.777488 6.209859 1.115369 2.174595 7.346584 7.024768 8.192073 8.050400 4.386426 2.604867 6.393890 6.208526 5.060609 4.436864 5.139473 3.074737 2.512833 6.013798 4.866156 3.796612 2.603873 0.000000 2.661866 7.315286 3.459813 6.262034 5.447981 3.955320 5.947319 6.267058 4.611165 3.475722 5.934777 2.179887 6.314901 2.173849 1.104988 7.091891 7.015700 7.749073 7.709654 5.984100 4.187348 6.763120 7.318776 6.340648 4.822041 4.719896 3.762997 4.335680 6.964915 5.480213 2.531521 2.480878 2.496515 0.000000 2.613015 5.631452 2.799671 4.874973 4.565457 3.349421 5.186624 5.556031 4.143219 2.764154 4.634825 2.181902 5.172061 2.156592 1.105079 5.937736 5.418604 6.380716 6.146492 5.203554 4.043006 6.132521 6.494817 5.931935 4.741101 4.261631 2.544358 3.783353 5.655489 4.029461 2.498267 3.102473 3.080963 1.788859 0.000000 8.518533 5.240278 4.429881 3.389052 4.934451 5.351367 2.737927 4.133073 3.425931 6.563717 4.681854 5.421241 2.148625 7.317215 6.617528 1.093246 3.967365 2.203317 3.440532 5.952720 5.907733 2.427550 4.300381 4.811155 4.163900 3.002267 6.428797 7.337555 5.249948 5.358837 5.095164 5.956877 7.746138 7.421103 6.471342 0.000000 0.991117 7.015112 4.828726 6.633280 5.185549 4.124707 6.995274 6.544820 6.237689 2.670055 5.591774 4.519011 7.277253 2.025754 3.283948 8.433848 7.271273 8.960577 8.449612 5.073631 4.347110 8.018803 7.354690 6.653779 6.472867 6.859408 2.923924 2.562462 6.229433 4.881673 5.411969 4.776377 2.418259 3.582817 3.517561 9.075398 0.000000 9.364741 4.576999 5.911837 3.890904 6.259025 6.789318 4.729017 5.895789 5.401824 7.632193 5.381685 6.860621 3.431403 8.444568 7.689121 2.188122 3.469856 1.096040 2.156505 7.225325 7.620379 4.758736 5.885088 6.814333 6.360516 4.942011 7.134495 8.419419 5.761054 5.771293 6.450262 7.670968 9.133870 8.510013 7.184258 2.535965 9.939676 0.000000 8.623285 2.679653 6.100076 3.428498 5.962180 6.624923 5.441260 6.152999 6.146040 7.036342 4.623333 7.129922 3.921062 8.007579 7.512652 3.453816 2.165628 2.179492 1.093254 6.738812 7.649091 5.902146 6.070512 7.231399 7.229720 5.993163 6.259627 7.684349 4.776182 4.673814 6.962182 8.105716 8.882919 8.429110 6.789410 4.368358 9.072957 2.520948 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6426506 0.2678989 0.2432285 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= 11935 NPrTT= 60490 LenC2= 11031 LenP2D= 36415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.075859949479 -842.174572375270 -0.098712425790 -842.223204521597 -0.048632146327 -839.798044435938 2.425160085659 -842.172750417466 -2.374705981528 -842.368288151314 -0.195537733849 -842.409941061615 -0.041652910301 -842.446338777087 -0.036397715472 -842.448103868128 -0.001765091040 -842.448211006429 -0.000107138301 -842.448233072611 -0.000022066182 -842.447534462910 0.000698609701 -842.447535114844 -0.000000651934 -842.447533302348 0.000001812496 -842.447536572984 -0.000003270636 -842.447536691316 -0.000000118332 -842.447536697602 -0.000000006286 -842.447536698958 -0.000000001356 -842.447536699013 -0.000000000055 -842.447536699022 -0.000000000008 -842.447536699 20 8.382819750274e+02 -5.015795659536e+03 1.808375120777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037387. 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= 26565 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= 1.12D-14 1.00D-09 XBig12= 3.70D+02 7.12D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.57D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.09D-01 6.83D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.61D-04 1.73D-03. 68 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.12D-08 2.75D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.20D-11 2.49D-07. 1 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.05D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.900 0.366 179.021 20.964 6.829 148.466 286.029 1.333 382.873 56.475 23.807 263.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3648.400S 2017-10-10T00:49:28.000+02:00 -18.75808 -18.71135 -14.05246 -13.99894 -9.98211 -9.95906 -9.95276 -9.94087 -9.93428 -9.93329 -9.92800 -9.92664 -9.92192 -9.91651 -9.91183 -9.90220 -9.90025 -9.89860 -9.89312 -0.93196 -0.92581 -0.87471 -0.85577 -0.75930 -0.75198 -0.72921 -0.70774 -0.67832 -0.65766 -0.63487 -0.58570 -0.58237 -0.57334 -0.56353 -0.55084 -0.50811 -0.48346 -0.46529 -0.45922 -0.45508 -0.44470 -0.43193 -0.42191 -0.41494 -0.41109 -0.40196 -0.39256 -0.38463 -0.37759 -0.37304 -0.36406 -0.35347 -0.34440 -0.34147 -0.33690 -0.32385 -0.32105 -0.31382 -0.30946 -0.30457 -0.29245 -0.29213 -0.28201 -0.27740 -0.26477 -0.25071 -0.21882 -0.18879 -0.18068 -0.17426 -0.06150 -0.01813 0.03846 0.06131 0.07317 0.07858 0.08082 0.08501 0.09169 0.09819 0.10855 0.11259 0.11575 0.12120 0.12644 0.13266 0.13491 0.13694 0.13807 0.14297 0.14980 0.15563 0.15944 0.16227 0.17305 0.17899 0.18604 0.19031 0.19275 0.19869 0.20278 0.20587 0.21082 0.21601 0.22147 0.22948 0.23269 0.23906 0.24560 0.25187 0.25963 0.27253 0.27568 0.28243 0.28421 0.30034 0.30407 0.31316 0.32028 0.32899 0.33551 0.35128 0.35170 0.35814 0.36109 0.36519 0.36976 0.37624 0.37737 0.38045 0.39590 0.40474 0.41443 0.43182 0.43267 0.43711 0.45299 0.45744 0.46393 0.46820 0.47014 0.47618 0.49146 0.49362 0.51033 0.51759 0.52088 0.53326 0.54330 0.55628 0.57313 0.58087 0.59843 0.60585 0.62111 0.62608 0.65786 0.68616 0.70313 0.73031 0.74410 0.77205 0.78590 0.79992 0.81208 0.81695 0.83490 0.84324 0.86458 0.88579 0.89398 0.91229 0.93059 0.93120 0.93841 0.95420 0.95545 0.97336 0.98502 0.99516 1.01037 1.01428 1.03668 1.03949 1.05650 1.06967 1.08776 1.09214 1.10045 1.11614 1.14345 1.14757 1.16535 1.17457 1.18329 1.20240 1.22238 1.23941 1.25230 1.27971 1.29784 1.36887 1.38558 1.41379 1.43902 1.47287 1.54871 1.57892 1.61723 1.73724 1.74499 22.35075 22.46173 22.49320 22.54128 22.54630 22.58021 22.59462 22.61814 22.64876 22.65836 22.66891 22.68502 22.68696 22.69424 22.75482 31.53605 31.56987 41.52691 41.59773 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 O N N 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 H H -0.436996 -0.291754 -0.112132 -0.216566 -0.112470 -0.020342 -0.256736 -0.553463 -0.401758 -0.504047 -0.417203 -0.387305 0.483450 -0.069043 -0.420845 -0.443651 0.127913 -0.148824 -0.343490 0.215177 0.188764 0.236358 0.240872 0.226400 0.185453 0.231924 0.238816 0.184575 0.252535 0.265199 0.220663 0.175738 0.182348 0.213902 0.228890 0.234896 0.331413 0.228772 0.242564 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 O O N N C C C C C C C C C C C C C C C -0.105583 -0.291754 -0.112132 -0.216566 0.102708 0.168422 -0.020378 -0.086191 0.015619 -0.080656 0.100531 0.009096 0.483450 0.113305 0.021947 -0.208754 0.127913 0.079948 -0.100925 0.00000 6.88000904e-01 -2.37661815e+00 8.23301107e-01 1.88900399e+02 3.66248721e-01 1.79021343e+02 2.09644814e+01 6.82928100e+00 1.48465977e+02 -29.3696 -12.9374 -2.3884 -0.0004 0.0004 0.0005 32.0935 56.6411 79.3325 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 32.0401 56.4759 79.2508 104.9024 168.7982 203.1771 214.9659 237.2901 250.0058 284.6196 291.0981 295.8145 335.5138 346.9379 357.8747 359.8382 420.1464 441.5418 464.1069 471.3641 494.8809 506.4563 531.3260 551.3764 592.2251 609.9008 642.5929 705.5143 711.8135 730.0432 765.8724 792.1052 807.6150 827.7643 853.1514 874.7461 889.1967 893.8714 914.2677 926.9339 957.2233 973.4457 977.1326 983.5929 1013.5240 1033.2690 1039.8883 1053.4977 1065.7928 1076.5837 1094.1554 1105.8855 1110.3715 1114.8813 1127.4380 1130.3532 1166.1549 1174.9063 1186.0655 1192.2002 1211.3058 1226.1838 1235.6725 1236.2865 1249.8507 1265.8954 1271.2589 1291.3690 1294.6441 1311.5861 1322.3604 1331.7255 1337.1447 1340.6550 1347.8686 1348.7197 1353.7794 1358.8043 1386.5692 1397.6417 1404.2876 1432.8465 1448.4732 1457.9381 1466.5601 1470.1053 1478.7089 1485.7404 1548.2986 1560.0078 1645.4218 2763.7303 2813.9313 2828.4791 2915.8896 2973.5653 2986.2626 2997.4424 3010.7097 3013.2411 3023.6718 3029.4447 3032.2298 3049.2418 3050.7788 3073.3754 3078.7717 3132.8299 3164.9123 3182.0298 3555.1744 4.9749 4.7025 4.3822 3.2897 3.6569 4.4580 3.1126 3.6702 2.8474 2.4309 2.9269 1.1868 3.0779 2.5740 3.3642 3.7398 4.2492 4.0920 2.3051 3.3991 4.0177 3.9109 3.2279 4.5570 3.1101 4.5053 4.5253 3.6760 3.8453 2.1666 3.6261 1.9545 2.8843 2.0864 1.4856 2.9544 2.2333 2.8756 1.8176 2.0186 2.7248 1.7913 1.3102 2.6785 2.7652 2.3903 2.0344 2.1761 2.2518 1.6784 1.5704 2.0204 2.5222 2.4553 1.8238 1.6292 1.6543 1.3860 1.6514 2.0268 1.6195 1.7416 1.2327 1.2605 1.3539 1.3170 1.3578 1.6268 1.4914 1.4673 1.3570 1.4144 1.4930 1.4359 1.4552 1.4879 1.5467 1.4731 1.5248 2.1265 1.6042 1.7174 1.1006 1.0907 1.1036 1.0988 1.0974 1.4066 6.4324 7.4940 7.5666 1.0786 1.0710 1.0707 1.0832 1.0624 1.0644 1.0728 1.0634 1.0756 1.0866 1.0848 1.0857 1.1008 1.1023 1.0934 1.1034 1.0884 1.0935 1.0967 1.0660 0.0030 0.0088 0.0162 0.0213 0.0614 0.1084 0.0847 0.1218 0.1049 0.1160 0.1461 0.0612 0.2041 0.1825 0.2539 0.2853 0.4419 0.4700 0.2925 0.4450 0.5797 0.5910 0.5369 0.8162 0.6427 0.9874 1.1010 1.0780 1.1479 0.6803 1.2532 0.7225 1.1084 0.8423 0.6371 1.3319 1.0404 1.3537 0.8952 1.0219 1.4710 1.0001 0.7371 1.5268 1.6736 1.5036 1.2962 1.4230 1.5071 1.1462 1.1077 1.4558 1.8322 1.7981 1.3659 1.2264 1.3255 1.1273 1.3687 1.6973 1.4000 1.5428 1.1090 1.1351 1.2461 1.2435 1.2929 1.5984 1.4728 1.4872 1.3981 1.4779 1.5728 1.5205 1.5577 1.5946 1.6701 1.6025 1.7272 2.4474 1.8639 2.0775 1.3605 1.3659 1.3985 1.3992 1.4138 1.8294 9.0851 10.7453 12.0700 4.8542 4.9965 5.0469 5.4264 5.5347 5.5924 5.6789 5.6793 5.7540 5.8533 5.8659 5.8812 6.0305 6.0445 6.0851 6.1621 6.2940 6.4533 6.5424 7.9385 0.0772 0.8469 3.0348 3.5224 4.6876 3.0164 0.5156 2.7987 2.5231 10.2388 3.1356 145.8808 4.3289 0.2252 5.5680 6.0309 2.2564 1.4031 5.0864 0.9706 1.0129 4.2796 1.9180 3.2841 5.5507 3.0454 1.2148 0.2668 4.6713 18.7038 6.5493 64.1270 2.0996 1.1824 1.9311 0.2708 1.1291 1.6168 1.0974 1.2771 14.2904 8.0696 0.3951 55.8639 26.5515 23.8148 3.3687 3.5163 0.4122 22.7213 21.0433 35.5272 13.9808 23.5178 37.4460 2.7867 17.0536 14.4143 12.7806 3.3004 3.0368 6.0882 12.7380 3.4030 23.6908 28.1502 1.0519 20.3281 1.9204 3.5077 10.8031 5.7851 5.7265 4.6236 3.0226 10.1736 50.6780 4.5842 3.3630 5.5368 3.9084 18.2763 5.0314 8.5399 9.2265 7.7648 7.5094 11.8831 112.4492 165.4320 222.2642 71.2637 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