Gaussian 09 GINC-KIMIK2035 CBGUSER 000201272 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:13,17,10,16,14,7,8,12,15,6,9,4,11,5,2,3,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:35ONNCC3C3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s4;s3s9;s9;s10;s11;s1s12;s14s15;s1;s4;s7;s7;s8;s8;s2;s10;s10;s3;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8149.inp" -scrdir="/scratch/" chk=000201272.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 000201272 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 16 17 17 17 15 17 4 8 23 5 11 26 5 10 18 6 7 9 8 19 20 21 22 11 12 13 24 25 14 15 27 28 29 30 16 31 16 32 33 34 35 1.3838 1.4461 1.5052 1.4969 1.0251 1.404 1.4122 0.9989 1.5012 1.5478 1.1275 1.3937 1.4833 1.4353 1.5446 1.1064 1.1121 1.1115 1.1114 1.4394 1.409 1.5245 1.1087 1.1063 1.4098 1.3854 1.082 1.1012 1.0963 1.0935 1.3788 1.0863 1.43 1.0879 1.0937 1.0938 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 8 5 5 11 2 2 2 5 5 10 3 3 4 5 5 7 6 6 6 8 8 19 2 2 2 7 7 21 6 6 11 4 4 4 13 13 24 3 3 9 9 9 15 10 10 10 28 28 29 11 11 16 1 1 12 14 14 15 1 1 1 33 33 34 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 23 23 11 26 26 5 10 18 10 18 18 4 6 6 7 9 9 8 19 20 19 20 20 7 21 22 21 22 22 11 12 12 13 24 25 24 25 25 9 14 14 15 27 27 28 29 30 29 30 30 16 31 31 12 16 16 15 32 32 33 34 35 34 35 35 117.5672 113.7202 108.924 109.5382 107.8118 126.2861 125.5949 108.7428 108.4971 111.1682 112.9983 107.4165 108.0457 124.9247 109.7145 125.2718 121.8894 107.7922 130.3049 109.7696 111.3432 109.1807 110.0843 109.7108 106.6942 110.4399 112.8703 107.143 109.355 109.5788 107.3484 106.7065 133.6743 119.6191 113.0659 109.0681 109.1199 109.3525 110.178 105.7931 107.9594 130.0094 122.0269 117.0679 119.7215 123.2104 110.5108 111.883 111.6992 106.226 108.0459 108.245 117.8196 120.8089 121.3715 125.5938 110.9023 123.5039 119.9626 121.8573 118.1801 110.3217 110.3365 101.8946 111.8183 111.0325 111.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 8 8 8 23 23 23 4 4 4 23 23 23 11 11 26 26 5 5 26 26 2 2 10 10 18 18 2 2 2 5 5 5 18 18 18 3 3 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 19 19 19 20 20 20 6 6 12 12 6 6 11 11 4 4 4 24 24 24 25 25 25 3 3 9 9 9 9 27 27 11 11 31 31 1 1 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 11 11 11 11 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 12 16 33 34 35 5 10 18 5 10 18 7 21 22 7 21 22 4 6 4 6 9 14 9 14 3 6 3 6 3 6 13 24 25 13 24 25 13 24 25 7 9 7 9 8 19 20 8 19 20 11 12 11 12 2 21 22 2 21 22 2 21 22 3 14 3 14 15 27 15 27 28 29 30 28 29 30 28 29 30 16 31 16 31 1 16 1 16 15 32 15 32 14 32 14 32 -0.57 179.4785 62.3246 -61.7271 -179.698 -44.2607 -167.5298 73.7959 -166.7275 70.0034 -48.6709 64.8063 -57.9501 -175.9052 -173.0658 64.1778 -53.7774 -178.0044 -1.2879 8.1004 -175.1831 1.177 -179.5848 175.1256 -5.6362 -169.6046 14.1821 -49.076 134.7108 69.9914 -106.2218 66.0707 -55.8183 -170.9441 -54.598 -176.487 68.3872 -173.3008 64.8102 -50.3155 179.6728 0.8807 -3.6248 177.5832 20.7599 142.9159 -99.5375 -160.7483 -38.5924 78.9542 -0.1381 179.9897 -178.7931 1.3347 -49.3295 75.4571 -167.1317 -172.2318 -47.4453 69.966 70.6456 -164.5679 -47.1566 -0.6423 -179.9541 179.2514 -0.0604 179.9617 -0.1755 0.1025 179.9653 -54.3061 63.8428 -174.6266 67.4231 -174.428 -52.8975 -176.7027 -58.5538 62.9768 -179.1612 0.8584 -0.0159 -179.9964 179.9784 -0.0759 0.1208 -179.9335 0.0453 -179.9199 -179.9743 0.0605 179.9534 -0.0801 0.0007 179.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8710 LenP2D= 28708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00445 0.00558 0.00586 0.00714 0.01082 0.01168 0.01272 0.01681 0.01686 0.01730 0.01740 0.01803 0.01908 0.01921 0.01997 0.02039 0.02142 0.02159 0.02207 0.03380 0.03708 0.04270 0.04741 0.04783 0.04981 0.05491 0.05577 0.05721 0.06131 0.06805 0.08188 0.08614 0.08786 0.08877 0.09944 0.10105 0.10572 0.12046 0.12440 0.14377 0.15155 0.15971 0.15993 0.16000 0.16000 0.16014 0.16033 0.16083 0.16193 0.16956 0.18630 0.19757 0.22043 0.22531 0.23218 0.23777 0.23996 0.24566 0.24947 0.26058 0.26608 0.27622 0.28363 0.29965 0.30703 0.30895 0.31395 0.32175 0.32399 0.32437 0.32482 0.32774 0.32987 0.33042 0.33457 0.33658 0.34002 0.34168 0.34381 0.34404 0.34601 0.35088 0.35217 0.35405 0.36152 0.37905 0.39609 0.40134 0.41655 0.41942 0.43259 0.43274 0.43879 0.44944 0.47564 0.48401 0.50061 0.50812 RFO step: Lambda=-2.02412066D-07. 1 2 0.00091260 0.00000057 0.00000128 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.67070 2.75940 2.80992 2.80364 1.94210 2.65157 2.65422 1.92199 2.85312 2.94174 2.12460 2.63526 2.85123 2.73797 2.92674 2.09445 2.09427 2.11400 2.08875 2.72049 2.68892 2.91374 2.09712 2.09829 2.66764 2.66495 2.06733 2.08468 2.08799 2.08896 2.65641 2.07048 2.69925 2.06729 2.09496 2.09483 2.07952 2.04297 2.01555 1.93724 1.96394 1.90056 2.19056 2.19143 1.87310 1.91788 1.94170 1.98059 1.88623 1.86516 2.17264 1.91053 2.20000 2.12112 1.87130 2.29071 1.89596 1.94178 1.93621 1.90914 1.90719 1.87325 1.92032 1.96217 1.88507 1.89256 1.92337 1.88004 1.86843 2.32780 2.08694 1.98957 1.88116 1.89868 1.91730 1.92627 1.84474 1.87391 2.28245 2.12682 2.06262 2.09632 2.12425 1.92028 1.94003 1.93673 1.87707 1.89954 1.88861 2.05922 2.12590 2.09807 2.17176 1.98886 2.12257 2.10820 2.11624 2.05875 1.94595 1.94549 1.83872 1.90672 1.91271 1.91311 -0.00433 3.13617 1.07363 -1.06234 -3.13606 -0.77019 -2.93130 1.28986 -3.03218 1.08989 -0.97214 1.17136 -0.93990 -3.01172 -2.86288 1.30904 -0.76277 3.14036 -0.00858 0.03553 -3.11341 0.00461 -3.14009 3.10942 -0.03528 -2.96691 0.18325 -0.84463 2.30553 1.22055 -1.91248 1.10975 -1.02335 -3.01571 -0.98731 -3.12042 1.17041 -3.06462 1.08546 -0.90690 -3.12340 0.00894 0.01070 -3.14014 0.32527 2.42776 -1.77137 -2.80457 -0.70208 1.38198 -0.00597 -3.14144 3.12513 -0.01033 -0.85903 1.29350 -2.93584 -2.98160 -0.82907 1.22477 1.25554 -2.87511 -0.82127 0.00085 -3.13798 3.13732 -0.00150 3.13748 -0.00756 0.00261 3.14076 -0.97286 1.10445 -3.07611 1.14026 -3.06562 -0.96299 -3.11558 -1.03827 1.06436 -3.13859 0.00337 -0.00049 3.14147 3.13858 -0.00184 0.00050 -3.13993 0.00131 -3.14003 -3.14065 0.00119 -3.14069 0.00067 -0.00015 3.14121 -0.00005 0.00003 0.00006 0.00005 0.00009 -0.00004 -0.00002 0.00004 -0.00002 0.00005 -0.00004 0.00006 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00003 -0.00009 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00005 0.00009 0.00004 0.00001 0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00007 -0.00001 0.00004 0.00000 0.00003 -0.00004 0.00012 -0.00006 0.00000 0.00001 0.00009 -0.00009 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00015 -0.00001 -0.00002 -0.00002 0.00000 -0.00010 0.00014 -0.00020 -0.00019 -0.00001 0.00007 -0.00005 0.00014 -0.00008 0.00002 -0.00005 -0.00004 0.00002 0.00008 -0.00001 -0.00007 0.00005 0.00002 -0.00007 0.00010 0.00009 -0.00001 -0.00006 -0.00001 -0.00013 0.00008 0.00005 -0.00007 0.00009 -0.00010 -0.00005 0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00010 0.00006 -0.00010 -0.00011 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0.00006 -0.00003 0.00023 -0.00009 0.00013 -0.00007 0.00004 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00013 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00006 0.00005 0.00001 0.00000 0.00009 -0.00020 0.00004 0.00005 0.00006 0.00004 0.00004 0.00003 0.00016 0.00024 -0.00020 0.00003 0.00002 0.00011 -0.00002 -0.00005 -0.00014 0.00012 0.00003 0.00013 -0.00008 -0.00006 -0.00001 0.00007 -0.00006 -0.00006 0.00012 -0.00007 -0.00007 0.00002 0.00008 0.00006 -0.00001 -0.00014 0.00010 -0.00006 -0.00010 0.00012 0.00010 0.00001 0.00009 -0.00010 0.00002 -0.00011 -0.00009 0.00005 0.00005 0.00008 0.00004 -0.00017 0.00013 0.00006 -0.00011 0.00005 -0.00016 -0.00004 0.00004 0.00025 -0.00001 -0.00008 -0.00007 -0.00006 0.00012 0.00023 -0.00010 -0.00013 0.00010 0.00011 -0.00021 -0.00013 -0.00013 0.00011 -0.00003 0.00010 0.00010 0.00023 0.00005 -0.00019 0.00004 -0.00007 0.00053 0.00062 0.00073 0.00046 0.00054 0.00066 -0.00006 0.00011 -0.00003 -0.00009 0.00007 -0.00007 0.00053 0.00168 -0.00283 -0.00168 -0.00112 -0.00062 0.00225 0.00275 0.00084 -0.00050 0.00065 -0.00069 0.00065 -0.00070 -0.00027 -0.00027 -0.00026 -0.00013 -0.00013 -0.00012 -0.00025 -0.00025 -0.00024 -0.00135 -0.00153 -0.00017 -0.00036 0.00069 0.00070 0.00066 0.00093 0.00093 0.00089 0.00082 0.00066 0.00061 0.00045 -0.00049 -0.00052 -0.00040 -0.00041 -0.00044 -0.00032 -0.00047 -0.00051 -0.00038 0.00018 -0.00027 0.00032 -0.00013 0.00018 0.00001 0.00001 -0.00017 0.00054 0.00073 0.00063 0.00045 0.00064 0.00055 0.00061 0.00079 0.00070 -0.00040 -0.00035 0.00017 0.00021 -0.00011 0.00008 0.00007 0.00026 -0.00008 0.00000 -0.00013 -0.00005 0.00013 0.00005 -0.00004 -0.00012 -0.00023 0.00014 0.00008 0.00003 0.00014 -0.00010 0.00001 0.00007 -0.00005 0.00021 -0.00008 0.00009 -0.00010 0.00002 -0.00007 0.00001 0.00001 0.00000 0.00002 -0.00017 0.00012 -0.00008 0.00000 0.00003 0.00005 -0.00002 0.00007 0.00005 0.00002 0.00008 -0.00021 0.00006 0.00020 0.00005 0.00002 0.00002 0.00002 0.00007 0.00038 -0.00039 -0.00015 0.00001 0.00018 -0.00007 0.00009 -0.00022 0.00014 -0.00003 0.00009 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00003 0.00003 0.00001 0.00002 0.00005 -0.00013 -0.00007 0.00015 -0.00013 -0.00002 0.00002 0.00005 0.00001 0.00011 -0.00013 -0.00001 -0.00006 -0.00009 0.00002 0.00005 0.00008 0.00004 -0.00018 0.00015 0.00008 -0.00014 0.00006 -0.00012 0.00006 0.00010 0.00015 -0.00012 -0.00007 -0.00005 -0.00020 0.00025 0.00015 -0.00004 -0.00011 0.00005 0.00024 -0.00029 -0.00013 -0.00014 0.00010 0.00004 0.00007 0.00007 0.00026 0.00005 -0.00013 0.00002 -0.00006 0.00085 0.00097 0.00110 0.00108 0.00120 0.00133 -0.00058 -0.00061 -0.00067 -0.00093 -0.00096 -0.00102 0.00077 0.00175 -0.00281 -0.00183 -0.00116 -0.00062 0.00243 0.00297 0.00076 -0.00038 0.00052 -0.00062 0.00049 -0.00065 0.00017 0.00019 0.00016 0.00023 0.00025 0.00023 0.00018 0.00020 0.00017 -0.00163 -0.00160 -0.00063 -0.00061 0.00100 0.00106 0.00091 0.00097 0.00103 0.00088 0.00087 0.00066 0.00089 0.00069 -0.00035 -0.00022 -0.00016 -0.00042 -0.00029 -0.00022 -0.00029 -0.00016 -0.00010 0.00018 -0.00030 0.00035 -0.00013 0.00021 0.00003 -0.00002 -0.00020 0.00066 0.00080 0.00083 0.00060 0.00074 0.00076 0.00074 0.00088 0.00091 -0.00043 -0.00037 0.00018 0.00024 -0.00012 0.00010 0.00006 0.00029 -0.00009 -0.00001 -0.00015 -0.00007 0.00015 0.00007 -0.00005 -0.00013 2.67047 2.75954 2.81000 2.80366 1.94224 2.65146 2.65422 1.92206 2.85307 2.94195 2.12452 2.63535 2.85113 2.73799 2.92667 2.09445 2.09429 2.11400 2.08877 2.72032 2.68903 2.91366 2.09712 2.09832 2.66769 2.66492 2.06741 2.08474 2.08801 2.08905 2.65619 2.07054 2.69945 2.06734 2.09499 2.09485 2.07954 2.04304 2.01593 1.93685 1.96379 1.90057 2.19074 2.19135 1.87319 1.91766 1.94184 1.98057 1.88632 1.86509 2.17266 1.91051 2.20000 2.12111 1.87127 2.29076 1.89599 1.94181 1.93622 1.90916 1.90724 1.87311 1.92025 1.96232 1.88494 1.89254 1.92339 1.88008 1.86845 2.32791 2.08681 1.98957 1.88109 1.89859 1.91732 1.92633 1.84483 1.87395 2.28227 2.12697 2.06270 2.09618 2.12431 1.92016 1.94009 1.93683 1.87722 1.89942 1.88854 2.05917 2.12570 2.09831 2.17191 1.98881 2.12246 2.10825 2.11648 2.05845 1.94581 1.94535 1.83882 1.90676 1.91278 1.91318 -0.00407 3.13623 1.07350 -1.06232 -3.13612 -0.76933 -2.93033 1.29096 -3.03110 1.09109 -0.97081 1.17078 -0.94051 -3.01239 -2.86381 1.30809 -0.76379 3.14113 -0.00683 0.03272 -3.11524 0.00345 -3.14071 3.11185 -0.03231 -2.96615 0.18287 -0.84411 2.30491 1.22104 -1.91313 1.10992 -1.02317 -3.01555 -0.98708 -3.12017 1.17064 -3.06444 1.08565 -0.90673 -3.12503 0.00734 0.01007 -3.14075 0.32627 2.42882 -1.77045 -2.80360 -0.70105 1.38286 -0.00511 -3.14078 3.12603 -0.00965 -0.85938 1.29328 -2.93600 -2.98201 -0.82935 1.22455 1.25525 -2.87527 -0.82137 0.00103 -3.13828 3.13767 -0.00163 3.13769 -0.00753 0.00260 3.14056 -0.97220 1.10525 -3.07528 1.14085 -3.06488 -0.96223 -3.11484 -1.03739 1.06527 -3.13902 0.00301 -0.00031 -3.14147 3.13847 -0.00174 0.00056 -3.13964 0.00122 -3.14004 -3.14080 0.00113 -3.14054 0.00074 -0.00020 3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.005495 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.529273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 16 17 17 17 15 17 4 8 23 5 11 26 5 10 18 6 7 9 8 19 20 21 22 11 12 13 24 25 14 15 27 28 29 30 16 31 16 32 33 34 35 1.4133 1.4602 1.4869 1.4836 1.0277 1.4031 1.4046 1.0171 1.5098 1.5567 1.1243 1.3945 1.5088 1.4489 1.5488 1.1083 1.1082 1.1187 1.1053 1.4396 1.4229 1.5419 1.1097 1.1104 1.4117 1.4102 1.094 1.1032 1.1049 1.1054 1.4057 1.0957 1.4284 1.094 1.1086 1.1085 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 8 5 5 11 2 2 2 5 5 10 3 3 4 5 5 7 6 6 6 8 8 19 2 2 2 7 7 21 6 6 11 4 4 4 13 13 24 3 3 9 9 9 15 10 10 10 28 28 29 11 11 16 1 1 12 14 14 15 1 1 1 33 33 34 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 23 23 11 26 26 5 10 18 10 18 18 4 6 6 7 9 9 8 19 20 19 20 20 7 21 22 21 22 22 11 12 12 13 24 25 24 25 25 9 14 14 15 27 27 28 29 30 29 30 30 16 31 31 12 16 16 15 32 32 33 34 35 34 35 35 117.0537 115.4823 110.9958 112.5252 108.8941 125.5097 125.5595 107.3206 109.8865 111.2512 113.4797 108.0733 106.8656 124.4829 109.465 126.0506 121.5312 107.2179 131.2482 108.6303 111.2557 110.9365 109.3859 109.2739 107.3291 110.026 112.4243 108.0068 108.4356 110.2007 107.7181 107.0533 133.373 119.5728 113.9941 107.7823 108.7862 109.8532 110.3674 105.6959 107.3671 130.7746 121.858 118.1792 120.1101 121.7105 110.0239 111.1555 110.9663 107.5483 108.8358 108.2093 117.9845 121.8051 120.2104 124.4328 113.9531 121.6141 120.7912 121.2514 117.9574 111.4945 111.4682 105.3509 109.2469 109.5902 109.6129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 15 15 15 8 8 8 23 23 23 4 4 4 23 23 23 11 11 26 26 5 5 26 26 2 2 10 10 18 18 2 2 2 5 5 5 18 18 18 3 3 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 19 19 19 20 20 20 6 6 12 12 6 6 11 11 4 4 4 24 24 24 25 25 25 3 3 9 9 9 9 27 27 11 11 31 31 1 1 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 11 11 11 11 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 12 16 33 34 35 5 10 18 5 10 18 7 21 22 7 21 22 4 6 4 6 9 14 9 14 3 6 3 6 3 6 13 24 25 13 24 25 13 24 25 7 9 7 9 8 19 20 8 19 20 11 12 11 12 2 21 22 2 21 22 2 21 22 3 14 3 14 15 27 15 27 28 29 30 28 29 30 28 29 30 16 31 16 31 1 16 1 16 15 32 15 32 14 32 14 -0.2482 179.6895 61.5143 -60.8675 -179.6832 -44.1284 -167.9509 73.9035 -173.7312 62.4463 -55.6993 67.1141 -53.8523 -172.5588 -164.0309 75.0028 -43.7037 179.9293 -0.4915 2.0356 -178.3853 0.2641 -179.9139 178.1565 -2.0215 -169.9914 10.4994 -48.3938 132.097 69.9324 -109.5768 63.5842 -58.6338 -172.7876 -56.5687 -178.7867 67.0595 -175.5899 62.1921 -51.9617 -178.9578 0.5122 0.6131 -179.9168 18.6368 139.1005 -101.4919 -160.69 -40.2263 79.1813 -0.3422 -179.9913 179.057 -0.5921 -49.2187 74.1123 -168.2114 -170.833 -47.502 70.1743 71.9374 -164.7316 -47.0553 0.0485 -179.7928 179.7553 -0.086 179.7641 -0.4334 0.1498 179.9523 -55.7408 63.2802 -176.2479 65.3319 -175.647 -55.1752 -178.5096 -59.4886 60.9833 -179.8281 0.1932 -0.0281 -180.0068 179.8276 -0.1056 0.0285 -179.9047 0.0751 -179.9107 -179.9459 0.0683 -179.948 0.0383 -0.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 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AuxInfo=1/0/N:13,17,10,16,14,7,8,12,15,6,9,4,11,5,2,3,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:35ONNCC3C3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s4;s3s9;s9;s10;s11;s1s12;s14s15;s1;s4;s7;s7;s8;s8;s2;s10;s10;s3;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.898116 0.000000 5.594503 3.759246 0.000000 7.517975 1.486945 2.578204 0.000000 6.026765 2.413974 1.403149 1.509805 0.000000 5.113927 2.798097 2.284204 2.588880 1.394518 0.000000 5.875409 2.484660 3.719521 3.072813 2.534142 1.508808 0.000000 7.310194 1.483621 4.158458 2.512046 2.780160 2.483585 1.548764 0.000000 3.762688 4.217133 2.291810 3.760117 2.289116 1.448870 2.694137 3.887536 0.000000 8.377666 2.491800 3.120194 1.556700 2.564306 3.764949 4.347439 3.849565 4.734178 0.000000 4.206722 4.648438 1.404552 3.739178 2.284285 2.322738 3.810046 4.691934 1.439620 4.411384 0.000000 2.497992 5.409763 3.633972 5.133994 3.695747 2.637333 3.422324 4.834195 1.422914 6.120610 2.473689 0.000000 8.187650 3.069247 3.551206 2.598616 3.083841 3.964939 4.498656 4.352911 4.790288 1.541883 4.567345 6.038223 0.000000 3.695066 6.053205 2.560338 5.078297 3.671059 3.672598 5.113002 6.080559 2.492104 5.589127 1.411655 2.887222 5.657083 0.000000 1.413272 6.633282 4.182086 6.152526 4.650270 3.844875 4.804778 6.169013 2.430764 6.993072 2.799377 1.410228 6.875403 2.464146 0.000000 2.382591 6.907440 3.774177 6.134513 4.645992 4.249706 5.502213 6.696703 2.831176 6.774053 2.414758 2.478071 6.717618 1.405709 1.428381 0.000000 1.460211 8.106925 6.426189 7.987598 6.571155 5.431653 5.829118 7.317318 4.299202 8.966348 5.120270 2.878094 8.733127 4.910953 2.450873 3.721760 0.000000 7.983617 2.164929 2.944519 1.124290 2.144004 3.224839 3.702619 2.920331 4.296674 2.168615 4.150710 5.660006 3.530390 5.411736 6.616296 6.517508 8.496201 0.000000 5.584917 3.434057 4.396587 4.007434 3.362272 2.171957 1.108334 2.183259 2.957823 5.379071 4.238179 3.297778 5.596520 5.410387 4.685264 5.576649 5.345408 4.454554 0.000000 6.057073 2.828836 4.282569 3.609205 3.148479 2.167882 1.108242 2.181740 3.164632 4.608941 4.311401 3.713628 4.401905 5.554862 5.080412 5.856823 5.899121 4.435767 1.785588 0.000000 7.436171 2.172281 4.274691 2.781457 3.026775 2.832974 2.178516 1.118681 4.099409 4.268640 4.811640 5.031576 5.063810 6.149213 6.301306 6.778475 7.481636 2.756385 2.423845 3.083528 0.000000 8.029676 2.106355 5.229639 3.432400 3.839432 3.441481 2.191497 1.105319 4.805126 4.596159 5.720308 5.599182 4.966955 7.098573 6.982382 7.631202 7.868669 3.833175 2.591482 2.442249 1.796049 0.000000 8.918482 1.027715 4.602222 2.088607 3.325495 3.813460 3.386988 2.103700 5.232162 2.729629 5.599377 6.427412 3.437857 6.994084 7.652814 7.899257 9.106112 2.450544 4.245755 3.670116 2.602150 2.342519 0.000000 9.419069 2.701933 4.161493 2.170262 3.492302 4.626407 4.960304 4.150531 5.723114 1.109746 5.473795 7.103734 2.184298 6.669063 8.039107 7.857253 9.948756 2.479901 5.974675 5.202711 4.528960 4.717531 2.502431 0.000000 8.441915 3.439987 2.928740 2.183922 2.866576 4.218504 5.069928 4.677199 4.941112 1.110367 4.297023 6.345645 2.191356 5.296513 7.036179 6.597504 9.190394 2.426625 6.039796 5.436247 4.925381 5.526429 3.698518 1.769509 0.000000 6.334661 4.257186 1.017072 2.879226 2.158959 3.261158 4.638827 4.881600 3.275544 3.012131 2.160722 4.563504 3.569646 2.928134 4.941054 4.289467 7.280116 3.070641 5.358415 5.183139 4.949524 5.946988 4.962903 4.007932 2.467157 0.000000 2.794274 5.547837 4.478712 5.557535 4.248923 2.968662 3.251411 4.746657 2.187078 6.642634 3.468064 1.093985 6.515624 3.981200 2.192576 3.476310 2.580993 6.114741 2.870288 3.413079 4.990101 5.333614 6.536733 7.551594 7.014489 5.458778 0.000000 8.316031 2.714187 4.148877 2.820152 3.368298 3.941433 4.109771 3.924130 4.931350 2.181567 5.023639 6.080121 1.103167 6.206177 7.065990 7.124362 8.682616 3.848086 5.213511 3.814975 4.803674 4.334528 3.034038 2.556298 3.103698 4.380937 6.378266 0.000000 7.267421 3.522960 2.977827 2.896608 2.804048 3.556466 4.343564 4.566769 4.091569 2.197256 3.780634 5.265700 1.104915 4.756980 5.978624 5.768430 7.886832 3.868382 5.390691 4.226429 5.266289 5.287543 4.132362 3.109212 2.543933 3.073214 5.828632 1.781246 0.000000 9.057433 4.038511 4.400182 3.553183 4.117264 5.050582 5.594084 5.391168 5.791192 2.195256 5.432335 7.016914 1.105432 6.391015 7.760323 7.492293 9.660130 4.352312 6.694969 5.441665 6.090145 5.939503 4.229771 2.506085 2.550900 4.223269 7.530915 1.796217 1.790578 0.000000 4.556569 6.629566 2.909410 5.483631 4.226527 4.516818 6.005889 6.828361 3.492274 5.778514 2.196252 3.982812 5.900486 1.095651 3.457206 2.174034 5.866805 5.722605 6.378820 6.464180 6.858849 7.881672 7.506129 6.837340 5.284382 2.892448 5.076796 6.604265 5.016881 6.494597 0.000000 2.535966 7.983391 4.717698 7.160556 5.690035 5.343149 6.587294 7.788030 3.924135 7.723000 3.421548 3.447017 7.637100 2.183660 2.168449 1.093964 3.993596 7.508531 6.623148 6.918433 7.845260 8.721996 8.968839 8.813469 7.462150 5.100085 4.353333 8.094076 6.651584 8.341744 2.524584 0.000000 2.132492 7.820752 6.409379 7.775621 6.418830 5.218035 5.465957 6.878648 4.228441 8.904272 5.184994 2.864828 8.827453 5.153297 2.775949 4.098558 1.108608 8.187893 4.812422 5.668879 6.923010 7.393455 8.786359 9.832011 9.165964 7.306699 2.372954 8.739098 8.073637 9.818722 6.150134 4.500336 0.000000 2.132110 7.753028 6.400291 7.765553 6.408749 5.210530 5.466507 7.002349 4.219455 8.675099 5.175579 2.858776 8.288005 5.144994 2.770882 4.092023 1.108534 8.396912 5.063549 5.338466 7.323009 7.467063 8.744010 9.636588 8.999178 7.290934 2.368568 8.136457 7.454680 9.195258 6.141870 4.494983 1.807779 0.000000 2.047909 9.206163 7.438661 9.077511 7.648893 6.528775 6.915500 8.403079 5.367246 10.034201 6.097482 3.953304 9.768861 5.729310 3.333799 4.430112 1.100432 9.575471 6.397865 6.956642 8.551796 8.928958 10.204591 11.028533 10.229606 8.255330 3.674212 9.726703 8.891844 10.669931 6.604137 4.459197 1.805003 1.805195 0.000000 0.9617268 0.2643932 0.2235123 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8700 LenP2D= 28634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.52D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.728706277438 -727.812684632204 -0.083978354766 -727.994669861776 -0.181985229573 -728.000105854689 -0.005435992913 -728.030363834598 -0.030257979909 -728.031599631890 -0.001235797292 -728.031657370365 -0.000057738475 -728.031667850201 -0.000010479836 -728.031719237605 -0.000051387403 -728.031718951198 0.000000286407 -728.031719687802 -0.000000736605 -728.031719808862 -0.000000121060 -728.031719824784 -0.000000015922 -728.031719825237 -0.000000000454 -728.031719825296 -0.000000000058 -728.031719825297 -0.000000000001 -728.031719825 16 7.248454786363e+02 -4.088390856878e+03 1.438780554555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.03557692e-01 2.20087158e-01 4.16023893e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012934119 -0.000135226 -0.001225267 0.012680242 -0.001657305 0.006700574 0.011867867 0.021983646 -0.005282985 -0.006796392 0.002077967 0.001800183 0.001751454 0.002376728 0.002197426 -0.001870932 -0.009581253 0.002175610 -0.003195349 0.010430043 -0.006094234 -0.004304989 0.005088162 -0.007677376 -0.008996090 -0.012719406 0.002073168 -0.003442106 -0.001849951 0.003797156 -0.005299518 -0.001555780 0.001899479 -0.006571719 0.005104710 -0.000269259 0.001817158 0.005412474 -0.007180681 -0.018134246 -0.005761432 0.002509826 0.010787459 -0.018519408 0.002249538 0.006606089 0.007904191 -0.002065842 0.010427290 -0.009000078 0.000514185 -0.001146705 0.000590961 -0.002733948 -0.000601601 0.001472046 0.001295026 -0.001776647 0.002117311 0.001944306 0.001174215 -0.001496484 0.003457549 0.001177997 -0.002527499 0.001376442 -0.005620736 -0.000260604 -0.000882746 0.000132439 0.000912876 0.001806141 0.000137294 -0.002464953 0.001721172 -0.006767106 -0.015113175 0.002734401 0.002665209 0.007824763 -0.001583571 -0.001512646 0.002097954 0.000603555 0.005357273 -0.002845819 -0.000068990 -0.004331284 -0.005706588 -0.003202954 0.000397049 -0.006605244 0.001134782 0.003622213 -0.000833495 -0.000188517 -0.002065276 0.008580324 0.004461061 -0.003160218 0.006568457 -0.006448805 0.002058194 0.008091084 -0.001546407 0.021983646 0.006118374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.038335254044 -728.038346314899 -0.000011060855 -728.038346102965 0.000000211934 -728.038346450326 -0.000000347361 -728.038346454397 -0.000000004071 -728.038346456446 -0.000000002049 -728.038346456587 -0.000000000141 -728.038346456602 -0.000000000015 -728.038346456584 0.000000000018 -728.038346457 9 7.243507948790e+02 -4.072982800126e+03 1.431373120127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85936 0.94460 0.90374 1.07741 1.04621 1.30456 0.30808 0.22562 0.47143 1.15935 0.83103 0.82850 0.78897 0.93416 0.88871 1.22126 0.13479 0.08220 0.47195 1.15910 0.83113 0.81920 0.75708 0.97386 0.99233 1.16044 0.15811 0.17703 0.46221 1.17435 0.81407 0.72536 0.61624 0.87406 0.81444 0.90821 0.11672 0.00440 0.11496 1.17432 0.81392 0.75200 0.36067 0.91000 0.83092 0.83816 -0.12104 0.00662 0.22172 1.17424 0.81390 0.73760 0.42550 0.88817 0.89729 0.84359 -0.11195 -0.02690 0.21179 1.17425 0.81418 0.72295 0.64062 0.87402 0.88629 0.92033 0.08822 0.16724 0.18524 1.17435 0.81426 0.73130 0.63467 0.85561 0.85313 0.91078 0.11527 0.12887 0.22169 1.17429 0.81378 0.74586 0.47937 0.92105 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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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273361 -0.340928 -0.490469 -0.162804 0.212714 0.146769 -0.473333 -0.439929 0.186345 -0.400703 0.183962 -0.583721 -0.680537 -0.343147 0.308852 -0.353654 -0.537118 0.209104 0.200359 0.225808 0.192301 0.212474 0.259073 0.204665 0.177463 0.296232 0.245229 0.242091 0.228220 0.200605 0.229418 0.244986 0.216005 0.217040 0.239989 0.00000 -1.11576346e+00 2.29977926e-01 3.81784012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8360 0.5845 0.9704 3.0539 -94.6049 -86.3699 -105.9455 8.0219 -6.0723 -3.0067 1.0352 9.2702 -10.3054 8.0219 -6.0723 -3.0067 -24.3255 -19.0269 3.3610 17.6661 35.9045 7.7102 5.2915 -0.9208 8.4846 -8.4990 -4660.2420 -1231.4984 -388.0065 64.8534 -93.0158 -59.1841 -36.1568 -11.6706 -10.1176 -902.5600 -905.9436 -288.9544 -22.8797 -13.0116 -4.2725 0 -728.0383465 2.99E-9 4.733E-5 0.7696167,6.8921826,-7.6617993,5.9641006,-4.5146027,-2.2354364 C01 [X(C14H18N2O1)] -1.1157635 0.2299779 0.381784 @ -0.000043902 -0.000072228 0.000011107 0.000073801 0.000011392 -0.000131371 -0.000014893 0.000037212 -0.000182794 0.000050421 -0.000064244 0.000131618 -0.000020010 -0.000028336 0.000099147 0.000043219 0.000076888 -0.000038898 -0.000038795 -0.000027948 -0.000028659 0.000031307 0.000090392 0.000047441 -0.000029729 -0.000047591 0.000042988 -0.000053321 -0.000026965 -0.000051281 0.000033853 0.000091533 0.000035760 -0.000012113 -0.000054222 0.000028492 0.000043569 0.000034909 -0.000008014 0.000076047 0.000015860 -0.000022837 0.000110447 0.000062827 -0.000011010 -0.000158656 -0.000053909 0.000026289 0.000042644 0.000033731 -0.000009649 -0.000006571 0.000003484 -0.000042771 0.000013576 0.000000584 -0.000014797 -0.000007729 -0.000004510 0.000007105 0.000007735 -0.000010748 -0.000008631 -0.000011261 -0.000014813 -0.000013174 -0.000089168 -0.000002084 0.000039156 0.000002761 0.000008492 0.000008548 0.000016493 -0.000001445 0.000016140 -0.000002422 -0.000033061 0.000067404 -0.000001913 0.000034082 -0.000014685 -0.000020997 0.000007492 0.000018977 -0.000000269 -0.000033387 0.000009030 -0.000015896 -0.000026453 -0.000018962 -0.000014531 -0.000016560 0.000009203 0.000037580 0.000009486 -0.000001553 -0.000021811 0.000006495 0.000015601 -0.000026050 -0.000002533 -0.000014927 0.000006585 -0.000003823 0.000000005 212.16259999999988 AuxInfo=1/0/N:13,17,10,16,14,7,8,12,15,6,9,4,11,5,2,3,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:35ONNCC3C3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s4;s3s9;s9;s10;s11;s1s12;s14s15;s1;s4;s7;s7;s8;s8;s2;s10;s10;s3;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000201272 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:13,17,10,16,14,7,8,12,15,6,9,4,11,5,2,3,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:35ONNCC3C3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s4;s3s9;s9;s10;s11;s1s12;s14s15;s1;s4;s7;s7;s8;s8;s2;s10;s10;s3;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13878.inp" -scrdir="/scratch/" chk=000201272-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 000201272 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000174 0.000047 0.007293 0.001996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.979146e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.2205248908 206 480 206 62 62 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 35 35 35 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 0 212.16259999999988 AuxInfo=1/0/N:13,17,10,16,14,7,8,12,15,6,9,4,11,5,2,3,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:35ONNCC3C3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s4;s3s9;s9;s10;s11;s1s12;s14s15;s1;s4;s7;s7;s8;s8;s2;s10;s10;s3;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.898116 0.000000 5.594504 3.759246 0.000000 7.517975 1.486945 2.578204 0.000000 6.026766 2.413973 1.403149 1.509804 0.000000 5.113927 2.798098 2.284204 2.588881 1.394519 0.000000 5.875409 2.484660 3.719521 3.072812 2.534141 1.508808 0.000000 7.310194 1.483621 4.158458 2.512047 2.780160 2.483585 1.548764 0.000000 3.762688 4.217133 2.291810 3.760117 2.289117 1.448871 2.694138 3.887537 0.000000 8.377666 2.491800 3.120193 1.556700 2.564305 3.764950 4.347439 3.849565 4.734178 0.000000 4.206722 4.648438 1.404552 3.739178 2.284286 2.322739 3.810046 4.691935 1.439620 4.411384 0.000000 2.497992 5.409764 3.633972 5.133994 3.695747 2.637332 3.422324 4.834194 1.422914 6.120610 2.473689 0.000000 8.187650 3.069247 3.551206 2.598616 3.083841 3.964939 4.498655 4.352912 4.790288 1.541884 4.567345 6.038223 0.000000 3.695067 6.053205 2.560338 5.078296 3.671059 3.672598 5.113002 6.080559 2.492103 5.589127 1.411654 2.887222 5.657083 0.000000 1.413273 6.633282 4.182086 6.152526 4.650270 3.844874 4.804778 6.169012 2.430764 6.993072 2.799377 1.410228 6.875403 2.464146 0.000000 2.382591 6.907440 3.774178 6.134514 4.645993 4.249706 5.502213 6.696704 2.831176 6.774053 2.414758 2.478072 6.717618 1.405710 1.428382 0.000000 1.460210 8.106925 6.426189 7.987598 6.571155 5.431653 5.829118 7.317317 4.299202 8.966348 5.120269 2.878094 8.733127 4.910953 2.450873 3.721760 0.000000 7.983617 2.164928 2.944518 1.124290 2.144003 3.224839 3.702618 2.920332 4.296674 2.168615 4.150710 5.660006 3.530390 5.411736 6.616295 6.517508 8.496200 0.000000 5.584918 3.434056 4.396587 4.007434 3.362272 2.171957 1.108334 2.183258 2.957824 5.379071 4.238180 3.297778 5.596519 5.410388 4.685264 5.576650 5.345408 4.454554 0.000000 6.057073 2.828835 4.282569 3.609204 3.148479 2.167881 1.108241 2.181739 3.164633 4.608941 4.311401 3.713628 4.401905 5.554862 5.080412 5.856824 5.899121 4.435767 1.785588 0.000000 7.436171 2.172281 4.274690 2.781457 3.026774 2.832973 2.178516 1.118681 4.099409 4.268639 4.811640 5.031576 5.063809 6.149212 6.301306 6.778475 7.481636 2.756385 2.423845 3.083528 0.000000 8.029676 2.106355 5.229640 3.432400 3.839432 3.441482 2.191497 1.105319 4.805127 4.596159 5.720309 5.599182 4.966955 7.098573 6.982382 7.631203 7.868669 3.833176 2.591482 2.442248 1.796050 0.000000 8.918483 1.027715 4.602222 2.088607 3.325495 3.813460 3.386988 2.103700 5.232162 2.729630 5.599378 6.427413 3.437858 6.994084 7.652814 7.899258 9.106112 2.450545 4.245755 3.670116 2.602150 2.342520 0.000000 9.419069 2.701933 4.161493 2.170262 3.492302 4.626408 4.960304 4.150531 5.723114 1.109747 5.473796 7.103735 2.184299 6.669064 8.039107 7.857254 9.948756 2.479901 5.974675 5.202711 4.528960 4.717531 2.502431 0.000000 8.441916 3.439987 2.928740 2.183922 2.866576 4.218504 5.069928 4.677199 4.941112 1.110367 4.297023 6.345645 2.191357 5.296513 7.036178 6.597504 9.190394 2.426625 6.039795 5.436246 4.925380 5.526429 3.698517 1.769509 0.000000 6.334661 4.257186 1.017072 2.879226 2.158959 3.261159 4.638827 4.881600 3.275543 3.012131 2.160722 4.563504 3.569646 2.928133 4.941053 4.289467 7.280116 3.070640 5.358415 5.183139 4.949523 5.946988 4.962903 4.007932 2.467157 0.000000 2.794275 5.547838 4.478712 5.557535 4.248923 2.968662 3.251412 4.746657 2.187079 6.642634 3.468064 1.093985 6.515624 3.981201 2.192576 3.476310 2.580993 6.114741 2.870288 3.413079 4.990101 5.333615 6.536734 7.551595 7.014489 5.458778 0.000000 8.316032 2.714188 4.148877 2.820153 3.368298 3.941434 4.109771 3.924131 4.931350 2.181568 5.023639 6.080121 1.103167 6.206177 7.065990 7.124363 8.682616 3.848086 5.213511 3.814974 4.803674 4.334528 3.034039 2.556299 3.103699 4.380937 6.378266 0.000000 7.267421 3.522959 2.977827 2.896608 2.804048 3.556466 4.343564 4.566769 4.091569 2.197255 3.780634 5.265701 1.104914 4.756981 5.978624 5.768430 7.886832 3.868381 5.390691 4.226429 5.266288 5.287543 4.132362 3.109212 2.543933 3.073214 5.828633 1.781245 0.000000 9.057433 4.038510 4.400182 3.553182 4.117264 5.050582 5.594083 5.391168 5.791192 2.195256 5.432335 7.016914 1.105432 6.391015 7.760323 7.492293 9.660130 4.352312 6.694968 5.441665 6.090144 5.939503 4.229771 2.506085 2.550900 4.223269 7.530915 1.796216 1.790578 0.000000 4.556570 6.629565 2.909410 5.483631 4.226528 4.516818 6.005889 6.828360 3.492273 5.778513 2.196251 3.982812 5.900486 1.095651 3.457206 2.174034 5.866805 5.722604 6.378820 6.464180 6.858848 7.881673 7.506129 6.837340 5.284382 2.892447 5.076797 6.604265 5.016881 6.494597 0.000000 2.535966 7.983390 4.717698 7.160556 5.690035 5.343149 6.587293 7.788030 3.924135 7.723000 3.421547 3.447017 7.637100 2.183660 2.168449 1.093963 3.993596 7.508530 6.623149 6.918433 7.845259 8.721996 8.968839 8.813469 7.462150 5.100085 4.353333 8.094076 6.651585 8.341744 2.524584 0.000000 2.132491 7.820752 6.409379 7.775621 6.418830 5.218035 5.465957 6.878648 4.228440 8.904271 5.184993 2.864828 8.827452 5.153296 2.775949 4.098558 1.108607 8.187893 4.812422 5.668879 6.923010 7.393455 8.786359 9.832011 9.165963 7.306699 2.372953 8.739097 8.073636 9.818721 6.150133 4.500335 0.000000 2.132110 7.753029 6.400292 7.765554 6.408750 5.210531 5.466508 7.002348 4.219456 8.675099 5.175579 2.858776 8.288005 5.144995 2.770883 4.092024 1.108534 8.396912 5.063549 5.338466 7.323010 7.467063 8.744010 9.636588 8.999179 7.290934 2.368568 8.136457 7.454681 9.195259 6.141870 4.494984 1.807778 0.000000 2.047909 9.206163 7.438662 9.077511 7.648894 6.528775 6.915501 8.403079 5.367246 10.034201 6.097482 3.953304 9.768861 5.729310 3.333800 4.430113 1.100433 9.575471 6.397866 6.956642 8.551796 8.928958 10.204591 11.028534 10.229607 8.255330 3.674213 9.726703 8.891844 10.669931 6.604137 4.459197 1.805003 1.805195 0.000000 C14H18N2O 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 0 212.16259999999988 AuxInfo=1/0/N:13,17,10,16,14,7,8,12,15,6,9,4,11,5,2,3,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:35ONNCC3C3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s4;s3s9;s9;s10;s11;s1s12;s14s15;s1;s4;s7;s7;s8;s8;s2;s10;s10;s3;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9617268 0.2643932 0.2235123 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= 9591 NPrTT= 48616 LenC2= 8700 LenP2D= 28634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.52D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.748437392261 -727.827183132242 -0.078745739981 -728.004641163442 -0.177458031200 -728.008011534856 -0.003370371414 -728.036821085710 -0.028809550854 -728.038223038458 -0.001401952748 -728.038281103495 -0.000058065037 -728.038292983830 -0.000011880335 -728.038345965794 -0.000052981964 -728.038345981277 -0.000000015483 -728.038346335692 -0.000000354414 -728.038346480216 -0.000000144524 -728.038346500254 -0.000000020038 -728.038346500862 -0.000000000608 -728.038346500908 -0.000000000046 -728.038346500880 0.000000000028 -728.038346501 16 7.243508029150e+02 -4.072982726560e+03 1.431373052253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748240. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 4.87D+02 1.43D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.62D+02 1.86D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 6.72D-01 6.37D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 3.34D-04 1.57D-03. 61 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 3.48D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 2.85D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 1.42D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 490 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.666 -0.685 169.540 -8.429 7.884 103.004 424.890 -1.564 322.080 -26.146 30.095 168.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437.400S Sat Nov 4 04:49:08 2017 -18.77481 -14.03128 -13.98006 -9.94484 -9.93842 -9.93816 -9.92346 -9.92341 -9.91867 -9.89992 -9.89875 -9.89409 -9.89124 -9.88964 -9.88817 -9.88453 -9.87257 -0.94915 -0.88745 -0.82677 -0.75410 -0.71760 -0.70571 -0.66763 -0.66332 -0.64675 -0.62540 -0.59145 -0.55624 -0.55006 -0.52936 -0.51043 -0.48730 -0.47089 -0.45627 -0.43477 -0.41528 -0.40935 -0.40776 -0.39838 -0.39328 -0.38742 -0.37452 -0.36339 -0.36044 -0.35618 -0.34755 -0.34097 -0.32456 -0.31942 -0.31046 -0.30713 -0.29906 -0.29191 -0.28628 -0.28343 -0.26479 -0.24104 -0.23113 -0.17040 -0.16654 -0.16213 -0.03166 0.00781 0.03678 0.04970 0.05860 0.06780 0.09381 0.10192 0.10438 0.10492 0.11514 0.12757 0.13227 0.13553 0.14368 0.14748 0.15214 0.16077 0.16594 0.16915 0.17261 0.17676 0.17831 0.18682 0.19110 0.19572 0.20004 0.20628 0.21321 0.21714 0.22390 0.22858 0.23779 0.24324 0.24660 0.25352 0.26986 0.27847 0.28326 0.28689 0.29551 0.30018 0.30594 0.31107 0.32147 0.32836 0.33890 0.34470 0.35384 0.35702 0.36505 0.37078 0.37375 0.38402 0.38515 0.39938 0.40973 0.41462 0.42406 0.42766 0.43107 0.43629 0.44801 0.45123 0.46213 0.46850 0.48905 0.50390 0.52033 0.52475 0.52849 0.55271 0.57381 0.58522 0.60269 0.61286 0.61451 0.62659 0.63439 0.65245 0.66362 0.68493 0.71669 0.74182 0.77187 0.80120 0.80925 0.83053 0.83612 0.83755 0.86949 0.87869 0.90833 0.91100 0.94167 0.95682 0.96465 0.97300 0.98428 1.01716 1.02917 1.04280 1.05251 1.06040 1.08380 1.08885 1.09726 1.10022 1.11462 1.12532 1.14453 1.15173 1.16579 1.17477 1.19001 1.19612 1.22044 1.24796 1.28670 1.31456 1.34551 1.36110 1.42378 1.45972 1.52256 1.59100 1.81515 22.33739 22.50382 22.52533 22.55865 22.57293 22.59079 22.61969 22.64254 22.66177 22.68067 22.69137 22.73811 22.78093 22.84246 31.51471 31.54533 41.57862 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273341 -0.340996 -0.490446 -0.162716 0.212710 0.146891 -0.473372 -0.439865 0.186340 -0.400836 0.183862 -0.583649 -0.680557 -0.343116 0.308722 -0.353639 -0.537102 0.209074 0.200348 0.225798 0.192284 0.212467 0.259086 0.204686 0.177490 0.296245 0.245247 0.242104 0.228231 0.200612 0.229419 0.244987 0.216011 0.217034 0.239984 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 O N N C C C C C C C C C C C C C C -0.273341 -0.081910 -0.194201 0.046359 0.212710 0.146891 -0.047225 -0.035114 0.186340 -0.018661 0.183862 -0.338402 -0.009608 -0.113697 0.308722 -0.108651 0.135928 0.00000 1.10688727e+00 2.77929475e-01 -3.75743783e-01 2.42666058e+02 -6.85494180e-01 1.69539971e+02 -8.42902506e+00 7.88425358e+00 1.03003811e+02 -6.1874 -3.0653 -0.0008 -0.0007 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