Gaussian 09 GINC-KIMIK2020 CBGUSER 000231679 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,14,15,16,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(12,13)(14,15)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10;s11s12;s1s4s9;s2s5s9;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30317.inp" -scrdir="/scratch/" chk=000231679.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 000231679 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 16 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 14 16 31 15 16 32 7 8 9 17 10 18 19 11 20 21 14 15 22 12 23 24 13 25 26 13 27 28 29 30 1.2088 1.2091 1.2104 1.4266 1.4204 1.0335 1.4243 1.4214 1.0334 1.5383 1.5389 1.5705 1.1239 1.534 1.1081 1.1088 1.5362 1.1092 1.1076 1.5122 1.514 1.1315 1.5336 1.1091 1.108 1.5345 1.1087 1.1089 1.535 1.1081 1.1085 1.1063 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 15 15 16 7 7 7 8 8 9 6 6 6 10 10 18 6 6 6 11 11 20 6 6 6 14 14 15 7 7 7 12 12 23 8 8 8 13 13 25 10 10 10 13 13 27 11 11 11 12 12 29 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 31 31 16 32 32 8 9 17 9 17 17 10 18 19 18 19 19 11 20 21 20 21 21 14 15 22 15 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 4 9 9 5 9 9 4 5 5 125.7897 117.69 116.4943 125.7055 117.7651 116.5244 113.5706 110.4659 108.391 110.4665 107.9724 105.6089 111.6244 110.4076 110.7544 110.2758 109.1217 104.4152 114.4314 108.7914 110.614 108.8723 107.9942 105.7727 110.8213 108.541 106.5827 116.9689 106.7143 106.6399 113.7545 108.8621 109.897 108.8029 109.7094 105.4738 114.9197 108.2933 109.2976 109.2203 109.3206 105.3529 113.9604 109.5282 108.8064 109.5471 109.1031 105.5523 112.6127 110.5033 108.9755 110.2956 108.7772 105.3979 117.8047 124.9646 117.2307 118.1632 124.4304 117.4021 122.3006 122.1692 115.5218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 31 31 14 14 31 31 16 16 32 32 15 15 32 32 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 15 15 22 22 6 6 14 14 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 9 1 9 3 5 3 5 2 9 2 9 3 4 3 4 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 14 15 22 14 15 22 14 15 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 1 4 1 4 1 4 2 5 2 5 2 5 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 11 29 30 11 29 30 11 29 30 174.1579 -5.7628 -3.9135 176.1657 178.4124 -2.6149 -3.4957 175.477 -176.4914 4.233 2.6634 -176.6122 -177.5939 3.432 3.242 -175.7321 92.567 -30.4732 -145.6263 -142.682 94.2779 -20.8753 -27.4212 -150.4613 94.3855 -42.909 -164.9042 79.326 -167.6597 70.3451 -45.4247 77.3163 -44.6789 -160.4488 -60.1026 170.1577 55.6376 66.4004 -63.3392 -177.8594 -177.0977 53.1627 -61.3575 -74.449 164.0518 48.9969 48.6662 -72.8331 172.112 162.8065 41.3073 -73.7476 -36.9983 -159.4041 86.3149 84.9527 -37.453 -151.734 -160.6495 76.9447 -37.3363 68.0137 -112.0718 -166.8714 13.043 -47.6447 132.2698 -65.3387 113.8871 168.4106 -12.3637 49.144 -131.6302 55.5805 -67.5191 177.5636 177.1126 54.0131 -60.9042 -67.9674 168.933 54.0157 89.468 -34.3751 -149.738 -148.627 87.53 -27.833 -33.833 -157.676 86.961 -74.2518 49.7061 164.8407 48.8374 172.7954 -72.0701 163.9288 -72.1132 43.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7670 LenP2D= 25919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.76D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00305 0.00437 0.00616 0.00650 0.00710 0.00985 0.01209 0.01345 0.01390 0.01394 0.01761 0.01858 0.02171 0.03196 0.03239 0.03377 0.03616 0.03994 0.04256 0.04462 0.04559 0.04623 0.04665 0.04765 0.05044 0.05254 0.05585 0.05760 0.06007 0.06310 0.06910 0.07474 0.08219 0.08362 0.08475 0.08706 0.08849 0.08890 0.08920 0.12215 0.12500 0.12637 0.14418 0.15673 0.15838 0.15971 0.17518 0.18468 0.18946 0.19555 0.21447 0.23126 0.23178 0.24990 0.25116 0.25512 0.26869 0.27445 0.27783 0.27931 0.28747 0.28923 0.28980 0.29436 0.30054 0.30459 0.31077 0.31188 0.32668 0.32691 0.32718 0.32725 0.32739 0.32764 0.32777 0.32812 0.32826 0.32873 0.32995 0.33014 0.38386 0.39180 0.41094 0.42200 0.42261 0.42629 0.74916 0.99784 1.00457 RFO step: Lambda=-3.89668677D-07. 1 2 3 0.00156534 0.00000140 0.00000000 0.00000100 0.00000021 0.00000021 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 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 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 2.37680 2.37723 2.37233 2.66743 2.65890 1.93806 2.66104 2.65997 1.93775 2.93688 2.93799 3.00507 2.09578 2.93146 2.09103 2.09033 2.93546 2.09550 2.09661 2.88376 2.88680 2.09006 2.92360 2.09494 2.09802 2.93316 2.09341 2.09460 2.93009 2.09783 2.09541 2.09651 2.09361 2.22296 2.04021 2.01701 2.22054 2.04439 2.01763 2.00313 1.95082 1.87278 1.93563 1.88736 1.80045 1.95829 1.93128 1.90712 1.93103 1.89079 1.84104 2.01593 1.88852 1.91690 1.90028 1.87824 1.85772 1.95623 1.90169 1.84464 2.02137 1.86606 1.86277 2.02552 1.89464 1.89011 1.88776 1.90535 1.85298 2.02970 1.87416 1.90908 1.91246 1.88245 1.84781 2.02336 1.90384 1.88808 1.88226 1.90506 1.85412 1.97528 1.92952 1.89250 1.92755 1.88351 1.85025 2.09360 2.15527 2.03409 2.10201 2.14011 2.04054 2.14398 2.14242 1.99653 3.01136 -0.15240 -0.04273 3.07670 -3.11439 0.00319 -0.05930 3.05828 -3.07371 0.10174 0.02806 -3.07967 -3.14109 0.02449 0.03979 -3.07781 1.55082 -0.61522 -2.63497 -2.50872 1.60843 -0.41132 -0.54686 -2.71290 1.55054 -0.71601 -2.85045 1.41159 -2.94735 1.20140 -0.81976 1.37358 -0.76085 -2.78201 -1.12603 2.89667 0.90054 1.13345 -1.12703 -3.12317 -3.13278 0.88992 -1.10621 -1.25001 2.90369 0.89907 0.91617 -1.21331 3.06525 2.92631 0.79683 -1.20779 -0.66486 -2.81354 1.47209 1.46329 -0.68539 -2.68294 -2.81303 1.32148 -0.67607 1.18406 -1.93450 -2.90251 0.26211 -0.82951 2.33511 -1.12320 1.98373 2.93593 -0.24032 0.86112 -2.31514 0.92385 -1.20409 3.06940 3.05697 0.92902 -1.08067 -1.21725 2.93799 0.92830 1.50737 -0.66534 -2.68670 -2.64720 1.46327 -0.55808 -0.64349 -2.81620 1.44563 -1.21606 0.95773 2.97288 0.92331 3.09710 -1.17094 2.93052 -1.17887 0.83627 0.00006 0.00008 0.00004 -0.00005 -0.00003 0.00001 -0.00005 -0.00003 0.00000 0.00001 0.00004 0.00015 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00001 -0.00006 0.00002 -0.00004 0.00003 -0.00005 0.00002 0.00006 0.00000 0.00005 -0.00001 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00004 -0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00015 0.00015 0.00018 -0.00021 -0.00015 0.00004 -0.00020 -0.00012 0.00003 0.00012 -0.00005 0.00010 0.00004 0.00001 -0.00004 -0.00002 0.00004 -0.00004 -0.00001 0.00010 0.00003 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00006 -0.00001 0.00007 -0.00004 -0.00005 0.00009 0.00005 0.00006 -0.00009 0.00004 -0.00013 0.00005 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00006 -0.00007 -0.00015 0.00001 0.00002 0.00014 0.00010 -0.00007 0.00001 -0.00018 0.00015 0.00001 -0.00004 0.00004 0.00002 -0.00007 -0.00003 0.00011 0.00014 -0.00005 0.00002 -0.00009 -0.00010 0.00009 -0.00002 0.00001 -0.00006 0.00001 -0.00004 0.00012 -0.00001 0.00012 -0.00014 0.00002 -0.00006 0.00006 -0.00014 -0.00002 0.00018 -0.00002 -0.00010 0.00015 -0.00005 -0.00002 0.00009 -0.00120 0.00021 -0.00118 0.00023 -0.00075 0.00016 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0.00052 0.00057 0.00040 0.00079 0.00051 0.00034 0.00073 -0.00202 -0.00211 -0.00204 -0.00195 -0.00204 -0.00197 -0.00232 -0.00241 -0.00234 0.00095 -0.00187 0.00133 -0.00150 0.00135 -0.00147 -0.00046 0.00160 -0.00073 0.00134 -0.00067 0.00139 -0.00094 -0.00098 -0.00081 -0.00081 -0.00085 -0.00068 -0.00101 -0.00106 -0.00088 0.00088 0.00098 0.00091 0.00088 0.00098 0.00092 0.00099 0.00108 0.00102 0.00090 0.00061 0.00067 0.00104 0.00076 0.00081 0.00078 0.00050 0.00055 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00009 0.00015 0.00034 -0.00011 0.00009 -0.00001 0.00001 -0.00010 0.00003 -0.00002 0.00000 -0.00001 -0.00012 -0.00002 0.00003 0.00004 -0.00003 0.00002 0.00003 -0.00004 0.00005 0.00003 0.00005 -0.00001 0.00009 0.00003 -0.00018 0.00010 0.00005 -0.00018 0.00017 0.00011 -0.00023 0.00028 -0.00014 -0.00027 -0.00002 0.00011 -0.00007 0.00018 -0.00022 0.00001 0.00005 0.00005 0.00016 -0.00009 -0.00010 -0.00008 -0.00001 0.00000 -0.00016 0.00027 -0.00008 -0.00007 0.00035 -0.00006 -0.00019 -0.00009 0.00004 -0.00009 -0.00025 0.00003 0.00003 0.00014 0.00009 -0.00002 0.00018 0.00009 -0.00009 -0.00011 -0.00003 -0.00005 -0.00017 -0.00009 0.00015 0.00016 -0.00011 0.00007 0.00004 0.00000 0.00004 0.00004 0.00004 0.00001 0.00002 0.00003 -0.00002 -0.00353 0.00060 -0.00263 0.00149 -0.00049 0.00111 -0.00137 0.00023 0.00276 -0.00020 0.00191 -0.00105 0.00027 -0.00133 0.00111 -0.00049 -0.00062 -0.00092 -0.00095 0.00001 -0.00029 -0.00032 -0.00038 -0.00068 -0.00071 0.00110 0.00116 0.00114 0.00056 0.00061 0.00059 0.00081 0.00086 0.00084 0.00136 0.00101 0.00117 0.00191 0.00156 0.00172 0.00172 0.00138 0.00154 0.00035 0.00027 0.00051 0.00061 0.00054 0.00077 0.00059 0.00052 0.00075 -0.00148 -0.00151 -0.00152 -0.00145 -0.00149 -0.00150 -0.00164 -0.00167 -0.00169 0.00200 -0.00228 0.00222 -0.00207 0.00224 -0.00204 -0.00094 0.00209 -0.00114 0.00189 -0.00116 0.00187 -0.00060 -0.00065 -0.00059 -0.00051 -0.00056 -0.00050 -0.00064 -0.00069 -0.00063 0.00059 0.00058 0.00046 0.00056 0.00055 0.00042 0.00066 0.00065 0.00053 0.00060 0.00048 0.00059 0.00075 0.00063 0.00074 0.00061 0.00049 0.00060 2.37680 2.37724 2.37228 2.66744 2.65892 1.93804 2.66104 2.65997 1.93771 2.93679 2.93815 3.00541 2.09567 2.93155 2.09101 2.09033 2.93536 2.09553 2.09659 2.88377 2.88680 2.08995 2.92357 2.09497 2.09806 2.93313 2.09344 2.09462 2.93004 2.09788 2.09544 2.09656 2.09360 2.22305 2.04023 2.01683 2.22064 2.04444 2.01745 2.00329 1.95093 1.87254 1.93591 1.88722 1.80018 1.95827 1.93139 1.90705 1.93121 1.89057 1.84104 2.01597 1.88857 1.91705 1.90019 1.87815 1.85765 1.95621 1.90169 1.84448 2.02164 1.86599 1.86270 2.02588 1.89458 1.88993 1.88767 1.90539 1.85289 2.02944 1.87418 1.90911 1.91260 1.88254 1.84780 2.02354 1.90393 1.88799 1.88215 1.90503 1.85406 1.97511 1.92943 1.89265 1.92771 1.88341 1.85032 2.09364 2.15527 2.03413 2.10205 2.14014 2.04056 2.14400 2.14245 1.99651 3.00783 -0.15180 -0.04536 3.07819 -3.11487 0.00430 -0.06067 3.05851 -3.07095 0.10154 0.02997 -3.08072 -3.14082 0.02316 0.04090 -3.07830 1.55020 -0.61615 -2.63592 -2.50871 1.60813 -0.41164 -0.54724 -2.71358 1.54983 -0.71491 -2.84929 1.41272 -2.94679 1.20201 -0.81917 1.37440 -0.75999 -2.78116 -1.12467 2.89768 0.90171 1.13536 -1.12547 -3.12145 -3.13105 0.89130 -1.10467 -1.24967 2.90396 0.89958 0.91678 -1.21278 3.06602 2.92690 0.79735 -1.20704 -0.66634 -2.81506 1.47057 1.46184 -0.68688 -2.68444 -2.81467 1.31980 -0.67776 1.18607 -1.93679 -2.90029 0.26004 -0.82727 2.33307 -1.12414 1.98582 2.93479 -0.23843 0.85996 -2.31326 0.92325 -1.20475 3.06882 3.05646 0.92846 -1.08116 -1.21789 2.93729 0.92767 1.50796 -0.66477 -2.68625 -2.64664 1.46382 -0.55766 -0.64283 -2.81555 1.44615 -1.21546 0.95821 2.97346 0.92406 3.09773 -1.17020 2.93114 -1.17838 0.83687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000024 0.006308 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041346e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 14 16 31 15 16 32 7 8 9 17 10 18 19 11 20 21 14 15 22 12 23 24 13 25 26 13 27 28 29 30 1.2577 1.258 1.2554 1.4115 1.407 1.0256 1.4082 1.4076 1.0254 1.5541 1.5547 1.5902 1.109 1.5513 1.1065 1.1062 1.5534 1.1089 1.1095 1.526 1.5276 1.106 1.5471 1.1086 1.1102 1.5522 1.1078 1.1084 1.5505 1.1101 1.1088 1.1094 1.1079 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 16 15 15 16 7 7 7 8 8 9 6 6 6 10 10 18 6 6 6 11 11 20 6 6 6 14 14 15 7 7 7 12 12 23 8 8 8 13 13 25 10 10 10 13 13 27 11 11 11 12 12 29 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 31 31 16 32 32 8 9 17 9 17 17 10 18 19 18 19 19 11 20 21 20 21 21 14 15 22 15 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 4 9 9 5 9 9 4 5 5 127.3661 116.8953 115.5662 127.2274 117.1352 115.6017 114.7706 111.7736 107.3023 110.9034 108.1377 103.1581 112.2016 110.6541 109.2701 110.6397 108.3342 105.4838 115.5042 108.2041 109.83 108.8781 107.6154 106.4397 112.0835 108.9589 105.6901 115.8161 106.9176 106.7287 116.0538 108.5549 108.2955 108.1609 109.1686 106.1681 116.293 107.3812 109.3824 109.5758 107.8567 105.872 115.93 109.0823 108.1788 107.8454 109.1522 106.2331 113.1753 110.5535 108.4321 110.4403 107.9174 106.0114 119.9543 123.488 116.5447 120.4365 122.619 116.9145 122.841 122.7514 114.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 31 31 14 14 31 31 16 16 32 32 15 15 32 32 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 15 15 22 22 6 6 14 14 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 9 1 9 3 5 3 5 2 9 2 9 3 4 3 4 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 14 15 22 14 15 22 14 15 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 1 4 1 4 1 4 2 5 2 5 2 5 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 11 29 30 11 29 30 11 29 172.5381 -8.7318 -2.4484 176.2817 -178.4413 0.183 -3.3976 175.2266 -176.1107 5.8293 1.6079 -176.4521 -179.9713 1.403 2.28 -176.3457 88.8554 -35.2496 -150.9726 -143.7389 92.156 -23.567 -31.3325 -155.4375 88.8394 -41.0243 -163.3185 80.8779 -168.871 68.8349 -46.9688 78.7005 -43.5937 -159.3973 -64.5167 165.9672 51.5972 64.9419 -64.5742 -178.9442 -179.495 50.9889 -63.3811 -71.6205 166.3693 51.5131 52.4925 -69.5177 175.6261 167.6654 45.6552 -69.201 -38.0937 -161.2042 84.3448 83.8403 -39.2702 -153.7212 -161.1745 75.7149 -38.7361 67.8418 -110.8389 -166.3017 15.0176 -47.5275 133.7918 -64.3545 113.6596 168.2163 -13.7696 49.3383 -132.6476 52.9327 -68.9896 175.8639 175.1512 53.2289 -61.9177 -69.7433 168.3344 53.1878 86.3659 -38.1214 -153.9367 -151.6733 83.8394 -31.9759 -36.8691 -161.3564 82.8283 -69.6749 54.874 170.3333 52.902 177.4508 -67.0899 167.9067 -67.5445 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 = 0.0001|-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 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 0 208.12929999999994 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0.83164 0.73175 1.04745 0.97595 1.08393 0.24515 0.17436 0.32383 1.15922 0.83103 0.83197 0.73036 1.04950 0.98386 1.07505 0.25708 0.19767 0.28588 1.17437 0.81400 0.72577 0.59039 0.81152 0.90641 0.88297 -0.02243 0.12976 0.00736 1.17426 0.81418 0.72176 0.65228 0.87094 0.87991 0.92336 0.06789 0.11592 0.20423 1.17427 0.81413 0.72180 0.64092 0.89058 0.91920 0.85981 0.14340 0.22982 0.06710 1.17424 0.81395 0.72316 0.65582 0.89238 0.84919 0.92654 0.10863 -0.00589 0.23110 1.17429 0.81419 0.72397 0.62431 0.86812 0.91043 0.88188 0.08584 0.20273 0.15015 1.17428 0.81420 0.72270 0.62845 0.85608 0.91337 0.89280 0.06330 0.19780 0.16604 1.17430 0.81424 0.72647 0.60469 0.89244 0.88695 0.87896 0.17302 0.14016 0.10784 1.17428 0.81423 0.72477 0.62029 0.88631 0.88561 0.89362 0.10468 0.15085 0.11766 1.17452 0.81393 0.79401 0.25491 0.80034 0.91824 0.77825 0.08444 0.08168 0.12367 1.17452 0.81388 0.79347 0.25129 0.80937 0.91106 0.77605 0.11594 0.10528 0.10650 1.17444 0.81443 0.79648 0.12023 0.83713 0.85464 0.82575 0.10335 0.19377 0.11095 0.50904 0.24001 0.51288 0.27856 0.51308 0.25500 0.51655 0.25565 0.51736 0.26369 0.49487 0.21974 0.51469 0.27835 0.51513 0.28439 0.51493 0.27487 0.51480 0.28149 0.51478 0.28789 0.51566 0.27991 0.51528 0.28811 0.51550 0.28561 0.47693 0.16508 0.47698 0.16303 -1.7513 0.0191 -0.3363 1.7834 -98.4552 -103.0794 -98.7291 0.8837 4.9374 1.3215 1.6327 -2.9915 1.3588 0.8837 4.9374 1.3215 2.7391 -7.8126 -0.2393 25.8361 0.1204 27.2347 -1.8348 9.4530 -30.4694 -1.6105 -3586.4223 -922.3102 -718.1161 18.7215 192.1505 12.7040 -29.1710 87.1747 -18.1455 -631.9548 -745.1759 -276.5787 -19.6525 -18.2905 23.9226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,14,15,16,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(12,13)(14,15)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10;s11s12;s1s4s9;s2s5s9;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.842132 0.000000 4.647650 4.652602 0.000000 2.312418 4.099481 2.339134 0.000000 4.099768 2.315206 2.338645 2.365779 0.000000 3.169541 3.068642 5.217744 3.560624 3.541978 0.000000 3.092492 4.425161 6.380010 4.375435 4.922949 1.554130 0.000000 3.819571 3.691913 4.827930 3.586693 3.559408 1.554720 2.618629 0.000000 2.455345 2.447032 4.218148 2.499291 2.502810 1.590215 2.603381 2.590399 0.000000 4.622546 5.157847 7.738940 5.864356 6.101644 2.577539 1.551262 3.430492 3.888184 0.000000 4.902604 5.011964 6.189993 4.982180 5.075687 2.628664 3.039049 1.553376 4.006125 3.262873 0.000000 5.583357 5.877418 8.188682 6.528396 6.684879 3.268383 2.628333 3.441621 4.814316 1.547101 2.589912 0.000000 5.773275 5.297147 7.440593 6.149079 5.973754 3.049935 3.160917 2.637844 4.618619 2.625942 1.552162 1.550535 0.000000 1.257746 3.754747 3.661536 1.411541 2.849521 2.584995 3.136294 3.124160 1.526023 4.657182 4.471446 5.522163 5.407486 0.000000 3.757533 1.257975 3.657219 2.845252 1.408163 2.537897 3.912521 3.061225 1.527630 4.965693 4.556581 5.702905 5.162270 2.587045 0.000000 3.636880 3.640163 1.255382 1.407030 1.407595 4.034320 5.197511 3.856161 2.963746 6.560061 5.320334 7.112788 6.470696 2.526442 2.522407 0.000000 4.130480 2.636394 5.800192 4.393718 3.813552 1.109038 2.161139 2.172702 2.135810 2.586040 3.015982 3.262341 2.963888 3.472582 2.600035 4.624360 0.000000 2.866937 5.204285 6.356305 4.280943 5.270487 2.202922 1.106523 2.723223 3.129000 2.200208 2.930352 2.849580 3.382462 3.161022 4.494549 5.266689 3.059379 0.000000 2.756704 4.536517 6.552920 4.409835 5.088603 2.184853 1.106154 3.502691 2.596101 2.170142 4.123298 3.540552 4.219791 3.025781 4.021840 5.337438 2.687901 1.761106 0.000000 4.541655 3.195059 4.524142 3.800796 3.102043 2.173468 3.530300 1.108890 2.877511 4.213805 2.181119 4.164215 3.079376 3.609836 2.752753 3.652645 2.378765 3.794030 4.331088 0.000000 3.325929 4.198850 4.171200 2.876285 3.425340 2.195084 3.046575 1.109478 2.724416 4.139724 2.164955 4.206857 3.532647 2.680152 3.285689 3.304492 3.072622 2.814145 3.795403 1.776777 0.000000 2.679927 2.674529 5.041481 3.272220 3.266178 2.168716 2.718042 3.508425 1.106013 3.864198 4.780730 5.061500 5.132213 2.129389 2.128281 3.799582 2.420086 3.431535 2.298772 3.831423 3.744767 0.000000 4.954301 6.064700 8.552124 6.527969 6.990473 3.510098 2.174826 4.421933 4.636162 1.108592 4.193643 2.166021 3.548162 5.237451 5.843611 7.363476 3.593191 2.584171 2.394953 5.273584 5.003111 4.443415 0.000000 5.108894 4.697250 7.920831 6.178713 6.037236 2.734790 2.172628 3.778998 3.912748 1.110226 3.799332 2.180387 2.955991 4.973297 4.768330 6.712260 2.295319 3.098932 2.545568 4.327577 4.639103 3.728230 1.773984 0.000000 5.697177 5.464377 6.238413 5.407438 5.333145 3.523775 4.125227 2.160620 4.748965 4.330181 1.107787 3.487019 2.188292 5.155683 5.039635 5.543238 3.830916 3.970708 5.193893 2.352133 2.571548 5.626824 5.262459 4.792463 0.000000 4.699312 5.803725 6.506527 5.087179 5.654744 3.079709 3.027677 2.187322 4.381607 3.331443 1.108414 2.645742 2.166307 4.532959 5.190750 5.664071 3.702880 2.534875 4.076110 3.059418 2.362314 5.114482 4.046737 4.133222 1.768446 0.000000 5.605903 6.664646 8.426983 6.686797 7.178010 3.808286 2.951205 3.788136 5.294149 2.179192 2.755290 1.110126 2.165992 5.721484 6.318305 7.406468 4.071113 2.748433 3.844637 4.655847 4.313641 5.603876 2.444325 3.086903 3.592835 2.357591 0.000000 6.591922 6.536215 9.201737 7.576765 7.584133 4.195094 3.550803 4.436747 5.718626 2.166441 3.526003 1.108844 2.182161 6.537297 6.527372 8.113728 3.972584 3.871689 4.327021 5.035726 5.270741 5.854479 2.487144 2.445875 4.283233 3.646975 1.774861 0.000000 6.016938 4.617553 7.348614 6.211857 5.632225 2.965026 3.412844 2.767298 4.433099 2.861408 2.202083 2.199202 1.109427 5.482502 4.723665 6.354083 2.496915 3.926812 4.362734 2.877885 3.829423 4.879800 3.880564 2.765023 2.699076 3.078070 3.095538 2.577632 0.000000 6.779315 6.231420 8.223700 7.075128 6.864862 4.135165 4.212773 3.519229 5.686901 3.540182 2.173489 2.165306 1.107892 6.424663 6.142994 7.338435 4.022694 4.314081 5.274698 3.832499 4.322681 6.234067 4.323968 3.863202 2.345703 2.639883 2.518040 2.411234 1.770963 0.000000 2.509955 5.120793 2.534421 1.025578 3.282159 4.385508 4.995576 4.304290 3.425314 6.518170 5.560854 7.143839 6.823773 2.086618 3.868764 2.068097 5.302970 4.706662 4.994822 4.610178 3.424976 4.117506 7.092838 6.946357 5.941724 5.496136 7.163146 8.222630 7.005843 7.705362 0.000000 5.120384 2.519151 2.533543 3.282664 1.025411 4.353205 5.809066 4.253503 3.429399 6.880250 5.693042 7.381717 6.535858 3.873187 2.086033 2.068861 4.449604 6.204858 6.010896 3.574702 4.201190 4.112339 7.816377 6.721945 5.808970 6.375414 7.936516 8.225285 6.084316 7.354410 4.109715 0.000000 0.9083080 0.3257530 0.3087750 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7648 LenP2D= 25759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.73D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.542085278655 -762.210021268241 0.332064010414 -762.836994767002 -0.626973498761 -763.008769768704 -0.171775001702 -763.018773539752 -0.010003771048 -763.021107757727 -0.002334217976 -763.021209189212 -0.000101431484 -763.021222334742 -0.000013145530 -763.021225699749 -0.000003365007 -763.021289108463 -0.000063408713 -763.021289688750 -0.000000580287 -763.021289489469 0.000000199280 -763.021289857582 -0.000000368113 -763.021289878511 -0.000000020928 -763.021289879116 -0.000000000605 -763.021289879198 -0.000000000082 -763.021289879213 -0.000000000016 -763.021289879218 -0.000000000005 -763.021289879 18 7.600160190535e+02 -4.117792687315e+03 1.426248552477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.88998795e-01 7.49823497e-03 -1.32322918e-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 8 8 8 7 7 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 -0.027695170 0.066274800 0.019373185 -0.022116227 -0.059792416 0.038181455 0.051233544 -0.003193628 -0.044178632 -0.003506220 -0.015204388 0.002883190 -0.005085938 0.014815254 -0.001063789 -0.000274584 -0.005227028 0.005340788 -0.000637696 0.007912009 0.005420046 0.006270737 -0.004705251 -0.006129220 -0.002617013 -0.001587868 0.017575527 -0.007001086 0.006630514 0.004742414 0.000877584 -0.000185974 -0.010694073 -0.009915863 -0.001967462 0.004638503 -0.007569071 -0.004115007 -0.005071478 0.037409547 -0.047126627 -0.022472336 0.032080522 0.043257002 -0.035706224 -0.042916487 0.002206329 0.037645584 0.005079298 0.008169637 -0.002538802 -0.000276911 -0.000454480 0.000764014 -0.000121633 -0.003032915 -0.001032818 0.000045453 -0.000151581 0.000621800 0.000827612 0.001223841 0.000340939 0.000910000 -0.002278794 -0.014018446 -0.000528008 0.000208712 -0.000581142 0.001343870 -0.001205269 0.000074758 0.001472228 0.000589999 0.000217284 -0.001724214 -0.000868506 0.000731925 0.001114272 0.000129884 -0.001430876 -0.000385557 -0.000119745 0.001055551 -0.000018327 -0.001504445 0.000901569 -0.000110963 0.000957478 -0.000002752 -0.002516234 -0.006257628 0.003446938 -0.003647466 0.006603551 0.000965116 0.066274800 0.017433280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.035883363209 -763.035939954640 -0.000056591431 -763.035936353164 0.000003601476 -763.035940433260 -0.000004080096 -763.035940522504 -0.000000089244 -763.035940532043 -0.000000009539 -763.035940534857 -0.000000002814 -763.035940534971 -0.000000000114 -763.035940535019 -0.000000000048 -763.035940535 9 7.594063489062e+02 -4.088582264052e+03 1.411960662059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81446 0.79708 0.12541 0.83388 0.84771 0.81975 0.09668 0.20234 0.11336 0.51411 0.23930 0.51286 0.27501 0.51435 0.26906 0.51632 0.26266 0.51608 0.27077 0.50420 0.20912 0.51431 0.28013 0.51409 0.29033 0.51477 0.27980 0.51455 0.28614 0.51392 0.29417 0.51486 0.28344 0.51332 0.29155 0.51522 0.28968 0.48019 0.15597 0.48014 0.15358 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 O O O N N 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 -0.205180 -0.205115 -0.217912 -0.372212 -0.367902 -0.009620 -0.422985 -0.452946 -0.346358 -0.423359 -0.411600 -0.392119 -0.369853 0.166951 0.139342 0.174869 0.246588 0.212131 0.216589 0.221020 0.213144 0.286677 0.205563 0.195580 0.205429 0.199305 0.191912 0.201699 0.195135 0.195103 0.363840 0.366283 0.00000 -6.87043612e-01 -2.18232664e-02 -1.93920364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7463 -0.0555 -0.4929 1.8154 -98.3533 -104.3532 -99.1807 0.7780 4.9404 1.4128 2.2757 -3.7241 1.4484 0.7780 4.9404 1.4128 -9.1009 -12.7366 -2.1473 22.7763 2.4353 29.1915 -4.4031 11.1937 -30.7985 -3.2969 -3728.2469 -943.4772 -740.9528 25.8083 203.0931 -0.2527 -30.0173 85.2234 -16.2361 -655.0356 -768.6351 -284.1846 -26.3990 -19.3854 25.4407 0 -763.0359405 7.242E-9 6.077E-5 1.6919588,-2.7687838,1.076825,0.5784298,3.6730508,1.0503703 C01 [X(C11H16N2O3)] -0.6870436 -0.0218233 -0.1939204 @ 0.000104486 0.000060533 0.000097776 0.000032932 -0.000057305 0.000087991 -0.000029832 -0.000029688 -0.000119508 -0.000046446 -0.000035050 0.000016886 -0.000063076 0.000031294 -0.000010626 -0.000049278 0.000036396 -0.000033893 0.000012004 0.000005268 0.000021900 -0.000057626 -0.000041376 -0.000020016 0.000189236 0.000009511 0.000174960 -0.000026012 0.000000269 -0.000013736 -0.000006529 0.000025518 -0.000009514 0.000009754 0.000022715 0.000032896 -0.000021335 -0.000005315 0.000016100 -0.000092476 -0.000081439 -0.000267016 -0.000061044 -0.000023559 -0.000226198 0.000115184 0.000019378 0.000194643 0.000010660 0.000020206 -0.000021626 0.000020959 -0.000002093 0.000035323 0.000005375 -0.000022022 0.000011041 -0.000029706 -0.000002049 -0.000005434 -0.000012652 -0.000003833 -0.000005449 0.000004424 -0.000026012 -0.000030387 0.000010670 0.000007359 0.000014526 0.000022953 -0.000001145 0.000026794 -0.000016153 0.000024804 0.000001141 -0.000016387 0.000024900 0.000019722 -0.000004985 0.000027992 0.000007406 0.000012968 0.000012964 0.000033829 0.000005731 -0.000005225 0.000013724 -0.000022441 0.000038334 0.000026635 0.000011295 -0.000017037 -0.000026269 -0.000012653 -0.000014292 -0.000043620 208.12929999999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,14,15,16,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(12,13)(14,15)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10;s11s12;s1s4s9;s2s5s9;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000231679 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,14,15,16,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(12,13)(14,15)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10;s11s12;s1s4s9;s2s5s9;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30865.inp" -scrdir="/scratch/" chk=000231679-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 000231679 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 16 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000096 0.083293 0.029849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.1793309216 192 448 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 208.12929999999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,14,15,16,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(12,13)(14,15)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10;s11s12;s1s4s9;s2s5s9;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.842132 0.000000 4.647650 4.652601 0.000000 2.312418 4.099481 2.339133 0.000000 4.099768 2.315207 2.338644 2.365779 0.000000 3.169541 3.068641 5.217744 3.560625 3.541978 0.000000 3.092492 4.425161 6.380010 4.375435 4.922949 1.554130 0.000000 3.819571 3.691912 4.827929 3.586693 3.559408 1.554720 2.618629 0.000000 2.455344 2.447032 4.218147 2.499291 2.502809 1.590215 2.603381 2.590399 0.000000 4.622546 5.157847 7.738940 5.864356 6.101644 2.577539 1.551262 3.430492 3.888184 0.000000 4.902605 5.011964 6.189993 4.982181 5.075687 2.628665 3.039049 1.553377 4.006126 3.262873 0.000000 5.583357 5.877418 8.188682 6.528396 6.684880 3.268383 2.628333 3.441621 4.814317 1.547101 2.589912 0.000000 5.773275 5.297147 7.440593 6.149080 5.973755 3.049936 3.160917 2.637845 4.618620 2.625943 1.552162 1.550535 0.000000 1.257746 3.754747 3.661535 1.411540 2.849521 2.584995 3.136294 3.124160 1.526022 4.657182 4.471447 5.522163 5.407487 0.000000 3.757533 1.257975 3.657218 2.845252 1.408163 2.537897 3.912521 3.061225 1.527630 4.965692 4.556581 5.702905 5.162271 2.587044 0.000000 3.636880 3.640163 1.255382 1.407030 1.407594 4.034319 5.197511 3.856161 2.963745 6.560060 5.320334 7.112788 6.470696 2.526441 2.522406 0.000000 4.130480 2.636394 5.800192 4.393719 3.813552 1.109038 2.161139 2.172702 2.135810 2.586040 3.015982 3.262341 2.963888 3.472583 2.600036 4.624360 0.000000 2.866936 5.204285 6.356305 4.280943 5.270487 2.202922 1.106523 2.723223 3.129000 2.200208 2.930353 2.849581 3.382462 3.161022 4.494549 5.266689 3.059379 0.000000 2.756704 4.536517 6.552919 4.409836 5.088603 2.184853 1.106155 3.502691 2.596101 2.170142 4.123298 3.540552 4.219792 3.025781 4.021840 5.337438 2.687902 1.761106 0.000000 4.541654 3.195059 4.524141 3.800796 3.102043 2.173468 3.530300 1.108890 2.877511 4.213806 2.181119 4.164215 3.079377 3.609836 2.752752 3.652645 2.378765 3.794030 4.331088 0.000000 3.325929 4.198850 4.171200 2.876286 3.425340 2.195084 3.046574 1.109477 2.724416 4.139724 2.164955 4.206857 3.532647 2.680152 3.285689 3.304492 3.072622 2.814145 3.795404 1.776776 0.000000 2.679927 2.674529 5.041481 3.272221 3.266178 2.168716 2.718042 3.508425 1.106014 3.864197 4.780731 5.061499 5.132213 2.129390 2.128281 3.799582 2.420086 3.431535 2.298772 3.831423 3.744768 0.000000 4.954301 6.064700 8.552123 6.527969 6.990473 3.510098 2.174826 4.421933 4.636162 1.108592 4.193644 2.166021 3.548162 5.237451 5.843612 7.363476 3.593190 2.584171 2.394954 5.273584 5.003111 4.443415 0.000000 5.108894 4.697250 7.920831 6.178714 6.037236 2.734790 2.172628 3.778999 3.912749 1.110226 3.799333 2.180387 2.955991 4.973297 4.768331 6.712260 2.295319 3.098932 2.545567 4.327578 4.639103 3.728230 1.773984 0.000000 5.697176 5.464376 6.238412 5.407438 5.333144 3.523775 4.125226 2.160620 4.748965 4.330181 1.107787 3.487019 2.188293 5.155682 5.039634 5.543237 3.830915 3.970708 5.193893 2.352133 2.571546 5.626824 5.262458 4.792463 0.000000 4.699313 5.803725 6.506527 5.087180 5.654745 3.079710 3.027677 2.187323 4.381608 3.331443 1.108414 2.645742 2.166308 4.532960 5.190750 5.664071 3.702880 2.534875 4.076111 3.059418 2.362314 5.114483 4.046738 4.133223 1.768446 0.000000 5.605902 6.664646 8.426982 6.686798 7.178010 3.808287 2.951205 3.788136 5.294149 2.179192 2.755290 1.110126 2.165992 5.721484 6.318305 7.406468 4.071113 2.748433 3.844637 4.655847 4.313640 5.603876 2.444325 3.086903 3.592835 2.357591 0.000000 6.591923 6.536215 9.201737 7.576766 7.584134 4.195095 3.550804 4.436748 5.718627 2.166442 3.526004 1.108845 2.182161 6.537298 6.527372 8.113729 3.972584 3.871690 4.327022 5.035727 5.270742 5.854479 2.487144 2.445875 4.283234 3.646976 1.774862 0.000000 6.016938 4.617552 7.348614 6.211857 5.632225 2.965026 3.412844 2.767298 4.433099 2.861408 2.202083 2.199202 1.109428 5.482502 4.723665 6.354082 2.496914 3.926813 4.362734 2.877885 3.829423 4.879799 3.880564 2.765023 2.699076 3.078071 3.095538 2.577632 0.000000 6.779315 6.231420 8.223699 7.075128 6.864862 4.135165 4.212773 3.519229 5.686901 3.540182 2.173489 2.165306 1.107892 6.424664 6.142994 7.338435 4.022694 4.314082 5.274698 3.832500 4.322681 6.234067 4.323968 3.863202 2.345703 2.639883 2.518040 2.411235 1.770963 0.000000 2.509955 5.120793 2.534421 1.025578 3.282159 4.385508 4.995576 4.304290 3.425314 6.518170 5.560855 7.143839 6.823774 2.086617 3.868763 2.068097 5.302971 4.706662 4.994822 4.610178 3.424976 4.117506 7.092838 6.946357 5.941724 5.496136 7.163146 8.222631 7.005843 7.705362 0.000000 5.120383 2.519151 2.533543 3.282663 1.025411 4.353204 5.809065 4.253502 3.429398 6.880249 5.693042 7.381716 6.535857 3.873186 2.086032 2.068860 4.449604 6.204858 6.010896 3.574701 4.201189 4.112338 7.816376 6.721944 5.808970 6.375414 7.936515 8.225285 6.084315 7.354410 4.109714 0.000000 C11H16N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,14,15,16,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(12,13)(14,15)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10;s11s12;s1s4s9;s2s5s9;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9083080 0.3257530 0.3087750 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= 8256 NPrTT= 42000 LenC2= 7648 LenP2D= 25759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.73D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.546234200908 -762.053022041878 0.493212159029 -762.713614001793 -0.660591959914 -763.027949921971 -0.314335920179 -763.034267071977 -0.006317150006 -763.035698435393 -0.001431363416 -763.035851297255 -0.000152861862 -763.035887715387 -0.000036418132 -763.035898764383 -0.000011048996 -763.036013564517 -0.000114800134 -763.036014085770 -0.000000521253 -763.036014021421 0.000000064349 -763.036014258639 -0.000000237218 -763.036014305879 -0.000000047241 -763.036014306781 -0.000000000902 -763.036014306921 -0.000000000140 -763.036014306942 -0.000000000021 -763.036014306951 -0.000000000009 -763.036014307 18 7.594059564473e+02 -4.088581801503e+03 1.411960499827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.03D+02 6.19D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 8.73D+01 1.77D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 3.66D-01 8.74D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 3.15D-04 3.10D-03. 56 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 7.29D-08 2.05D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 4.26D-12 3.35D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 1.89D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.262 -9.875 127.590 -16.821 -3.098 118.253 256.694 -30.503 246.889 -55.003 -20.082 225.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2052S 2017-12-21T05:06:31.000+01:00 -18.78076 -18.77798 -18.77749 -14.07753 -14.07684 -10.07713 -10.04702 -10.04676 -9.95398 -9.92975 -9.90546 -9.89810 -9.89584 -9.89492 -9.89419 -9.89295 -1.01803 -0.98985 -0.98815 -0.90324 -0.86674 -0.77431 -0.73224 -0.69162 -0.67993 -0.64036 -0.61748 -0.59533 -0.59002 -0.55556 -0.53341 -0.50624 -0.49453 -0.46622 -0.46340 -0.43346 -0.42316 -0.41278 -0.41098 -0.39533 -0.39221 -0.39047 -0.38262 -0.37891 -0.37581 -0.35841 -0.33945 -0.33346 -0.33311 -0.30160 -0.29203 -0.28243 -0.27999 -0.27517 -0.27235 -0.27168 -0.27017 -0.26779 -0.25239 -0.22846 -0.10244 -0.06612 -0.01355 0.03722 0.06192 0.07178 0.07673 0.08545 0.09043 0.09694 0.10773 0.11525 0.12021 0.12663 0.13119 0.13435 0.14430 0.14599 0.14901 0.15361 0.15611 0.17116 0.17352 0.18209 0.19080 0.20048 0.21500 0.21948 0.22643 0.23274 0.23718 0.24133 0.24799 0.25130 0.26504 0.28881 0.29106 0.29654 0.29938 0.30254 0.30602 0.31850 0.33188 0.33693 0.34940 0.35969 0.37659 0.38112 0.38216 0.39615 0.40534 0.41603 0.42708 0.43682 0.44743 0.45017 0.45785 0.46263 0.47429 0.47482 0.48426 0.49217 0.49750 0.52102 0.52847 0.54942 0.55162 0.56360 0.58641 0.62279 0.64108 0.65628 0.68114 0.70073 0.71096 0.75786 0.77086 0.77908 0.79319 0.79826 0.81249 0.84342 0.84672 0.86192 0.86685 0.87255 0.88368 0.93144 0.94845 0.95177 0.97402 0.98234 0.98977 1.01788 1.03932 1.06797 1.10295 1.11245 1.12092 1.13051 1.13362 1.16258 1.16566 1.20064 1.22835 1.26864 1.28574 1.31254 1.39453 1.41854 1.42659 1.45952 1.52793 1.61327 1.68501 1.70990 22.30548 22.39209 22.46268 22.50609 22.56993 22.59306 22.63177 22.65529 22.68426 22.68773 22.69807 31.42740 31.44857 41.49919 41.52272 41.54206 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 O O O N N 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 -0.205156 -0.205088 -0.217875 -0.372153 -0.367849 -0.009319 -0.423027 -0.452931 -0.346928 -0.423628 -0.411543 -0.391801 -0.369984 0.166968 0.139378 0.174792 0.246553 0.212174 0.216604 0.221029 0.213162 0.286815 0.205577 0.195635 0.205420 0.199254 0.191862 0.201692 0.195147 0.195107 0.363844 0.366272 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 O O O N N C C C C C C C C C C C -0.205156 -0.205088 -0.217875 -0.008309 -0.001577 0.237234 0.005750 -0.018740 -0.060114 -0.022416 -0.006869 0.001753 0.020270 0.166968 0.139378 0.174792 0.00000 -6.76427614e-01 -9.75037519e-02 -2.07440181e-01 1.63262155e+02 -9.87487957e+00 1.27590499e+02 -1.68207054e+01 -3.09804464e+00 1.18252859e+02 -18.6509 -8.3815 -0.0008 0.0005 0.0006 12.4399 29.3896 44.5699 63.7161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9729 43.3644 63.7007 123.5315 140.1894 145.3882 152.3653 171.2794 199.6225 276.9431 314.5502 334.3577 350.7108 358.4995 368.7842 432.6548 472.8963 479.5199 491.2450 500.5139 583.0217 605.8797 650.9719 687.5427 710.7269 736.9318 754.1404 784.0886 800.5074 816.9397 824.1439 859.9771 875.0022 898.9262 943.6408 952.2363 985.5614 996.6001 1005.0183 1026.7811 1044.8345 1058.7183 1126.2931 1138.5743 1165.9527 1192.4432 1195.9442 1207.2196 1214.8034 1257.3158 1269.2213 1276.6386 1282.3139 1308.6653 1315.5928 1328.4562 1336.3196 1342.6256 1349.2233 1353.4535 1361.1637 1365.0164 1373.0743 1375.2272 1376.6229 1459.7498 1461.8494 1465.3861 1466.6379 1474.3999 1481.7957 1625.9041 1652.6006 1676.4552 2956.5903 2957.3518 2961.4039 2969.1643 2974.7663 2982.5672 2994.1709 3009.1698 3016.4249 3022.4681 3030.2362 3032.1604 3035.1798 3052.1394 3518.9395 3521.4952 6.5859 4.3475 3.7213 5.1660 2.8426 5.6099 2.8451 7.0463 3.1252 2.2679 2.3222 3.5685 3.4310 4.9967 7.8498 2.3070 8.5192 4.8680 2.0942 2.7640 4.2923 7.5666 3.0233 2.6859 1.9668 3.2304 1.6559 1.6823 2.4248 1.8531 1.5346 2.2285 2.4016 3.3731 3.3453 2.2338 3.6986 3.1323 1.5578 2.0652 1.5259 2.2758 2.0946 2.4052 1.4353 1.2864 1.5558 1.3992 2.5973 1.2944 1.2746 1.2199 1.2011 2.7532 1.3581 1.3164 1.3885 1.4190 1.4923 1.3717 1.8481 3.1032 1.4171 1.5454 2.1359 1.0815 1.0846 1.0889 1.0865 1.0869 1.0861 6.6840 8.8256 5.5703 1.0588 1.0594 1.0654 1.0631 1.0662 1.0808 1.0665 1.0989 1.0951 1.0992 1.0994 1.0843 1.1012 1.1010 1.0761 1.0778 0.0030 0.0048 0.0089 0.0464 0.0329 0.0699 0.0389 0.1218 0.0734 0.1025 0.1354 0.2351 0.2486 0.3784 0.6290 0.2544 1.1225 0.6595 0.2978 0.4080 0.8596 1.6365 0.7548 0.7481 0.5853 1.0336 0.5549 0.6094 0.9155 0.7287 0.6141 0.9710 1.0834 1.6059 1.7551 1.1934 2.1167 1.8330 0.9271 1.2828 0.9815 1.5030 1.5655 1.8370 1.1497 1.0777 1.3111 1.2015 2.2583 1.2056 1.2098 1.1714 1.1637 2.7781 1.3849 1.3688 1.4609 1.5071 1.6006 1.4804 2.0175 3.4068 1.5741 1.7220 2.3849 1.3578 1.3656 1.3776 1.3770 1.3921 1.4051 10.4107 14.2014 9.2239 5.4530 5.4589 5.5049 5.5217 5.5588 5.6649 5.6331 5.8627 5.8707 5.9163 5.9477 5.8736 5.9771 6.0429 7.8510 7.8752 0.7699 0.0956 0.1753 5.9348 0.3961 0.5044 1.6641 4.9008 1.3784 1.5709 0.9013 0.7351 10.1286 19.3678 10.2317 1.3017 13.1758 14.8038 10.9815 15.7210 6.5944 0.8755 0.2263 25.7067 0.6162 13.4001 1.2264 174.9692 50.2978 4.2178 7.5730 1.6834 1.8053 1.5409 0.7287 2.8954 3.6163 6.5728 1.6544 10.9360 1.8347 5.5430 0.3046 11.9868 22.1128 8.5512 35.4858 6.4838 49.9901 10.3408 14.7006 1.5128 2.6982 264.6024 53.1591 27.6896 0.0752 6.4337 5.3338 0.6584 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