Gaussian 09 GINC-KIMIK2107 CBGUSER 000147498 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:9,8,23,21,7,6,17,20,19,16,22,15,5,4,11,10,14,18,13,12,3,1,2/E:(22,23)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7s8;s4;s5;s10;s11s12;s12;s13;s10;s11;s3s14;s14;s15s19;s15;s16s18;s17s21;s6;s6;s7;s7;s8;s8;s9;s9;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7921.inp" -scrdir="/scratch/" chk=000147498.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147498 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 3 3 18 5 6 10 7 11 8 24 25 9 26 27 9 28 29 30 31 12 16 13 17 13 14 15 18 19 20 21 22 32 23 33 22 20 34 35 23 36 37 38 1.2515 1.2516 1.4266 1.4179 1.5212 1.4247 1.5212 1.4246 1.5235 1.0974 1.0961 1.5236 1.0974 1.0962 1.5135 1.0974 1.0958 1.0973 1.0957 1.4165 1.4148 1.4166 1.4148 1.4182 1.4223 1.4222 1.3978 1.3975 1.3976 1.3977 1.3934 1.0876 1.3935 1.0875 1.3864 1.3906 1.0741 1.0888 1.3864 1.0879 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 1 1 2 5 5 6 4 4 7 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 4 4 12 5 5 13 10 10 13 11 11 12 12 12 18 13 13 20 10 10 22 11 11 23 3 3 14 14 14 20 15 15 19 15 15 23 16 16 18 17 17 21 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 18 18 6 10 10 7 11 11 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 12 16 16 13 17 17 13 14 14 12 15 15 18 19 19 20 21 21 22 32 32 23 33 33 14 22 22 20 34 34 19 35 35 23 36 36 18 37 37 21 38 38 122.5609 118.7198 118.7193 120.2759 120.2427 119.4541 120.2768 120.2459 119.4493 114.8314 107.9652 109.9312 109.0972 106.7382 108.0977 114.8492 107.9595 109.9288 109.0828 106.7476 108.0917 109.688 110.0951 109.7031 109.8697 110.4028 107.0476 109.6803 110.0913 109.7077 109.8641 110.405 107.0584 119.2202 123.2697 117.5096 119.2273 123.2761 117.4961 120.4742 120.1574 119.3681 120.4571 120.1653 119.3774 120.1269 120.0233 119.8498 120.0282 120.1335 119.8383 122.0723 121.0823 116.8437 122.0777 121.1302 116.7906 122.6999 117.0613 120.2385 120.6082 130.9944 108.3972 120.5928 120.4765 118.9307 120.2325 120.9336 118.8338 119.8898 117.2288 122.8814 119.8898 119.9933 120.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 1 1 2 2 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 16 16 4 4 12 12 5 5 17 17 5 5 13 13 10 10 14 14 10 10 13 13 11 11 12 12 12 12 19 19 12 12 18 18 13 13 21 21 13 13 20 20 10 10 32 32 11 11 33 33 3 3 14 14 14 14 34 34 15 15 36 36 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 18 18 18 18 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 20 20 20 20 23 23 23 23 14 22 14 22 7 11 7 11 8 24 25 8 24 25 12 16 12 16 9 26 27 9 26 27 13 17 13 17 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 14 13 14 22 32 22 32 12 15 12 15 23 33 23 33 11 15 11 15 18 19 18 19 20 21 20 21 3 22 3 22 20 34 20 34 19 35 19 35 23 36 23 36 18 37 18 37 21 38 21 38 16 37 16 37 15 35 15 35 17 38 17 38 -179.8064 0.0 0.169 179.9754 -0.6921 177.374 177.3977 -4.5362 -15.7148 106.2243 -136.0691 166.1804 -71.8805 45.8261 3.1636 -176.5862 -178.7309 1.5192 -15.6571 106.2711 -136.0342 166.2614 -71.8103 45.8843 3.1387 -176.5997 -178.7792 1.4824 47.5919 -73.4251 169.0199 -73.7312 165.2518 47.6969 169.6919 48.6749 -68.8801 47.5278 -73.4748 168.9565 -73.7892 165.2082 47.6395 169.6432 48.6406 -68.9281 -63.2401 57.8996 175.7512 57.9129 179.0526 -63.0958 175.7533 -63.107 54.7446 -0.4463 179.3679 179.3178 -0.868 -179.6002 0.8748 0.646 -178.879 -0.4212 179.3929 179.3321 -0.8537 -179.6175 0.8448 0.6399 -178.8978 -0.918 179.2663 179.2663 -0.5493 0.5314 -179.4488 -179.6523 0.3675 -179.4583 0.5266 0.3578 -179.6572 179.8727 0.0723 -0.147 -179.9475 0.0156 179.8239 -179.9647 -0.1563 0.0254 179.9412 -179.9596 -0.0438 0.0587 179.9007 -179.9563 -0.1143 -0.062 179.9756 179.4821 -0.4804 -0.0742 179.966 179.4825 -0.4774 179.8815 -0.1582 -0.3071 179.6532 -0.2144 179.8685 179.9381 0.0209 -0.2851 179.6747 179.8696 -0.1706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12577 LenP2D= 40992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.04D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00657 0.01007 0.01158 0.01340 0.01407 0.01814 0.01834 0.01849 0.01861 0.01880 0.01908 0.01959 0.02013 0.02018 0.02027 0.02028 0.02034 0.02143 0.02154 0.02177 0.02181 0.02183 0.02187 0.02224 0.02227 0.02704 0.03135 0.04020 0.04427 0.05054 0.05360 0.05766 0.06081 0.07198 0.07945 0.07967 0.09417 0.09512 0.09554 0.09569 0.11552 0.12176 0.13505 0.15870 0.16000 0.16000 0.16005 0.16011 0.16030 0.18598 0.19361 0.22130 0.22455 0.22557 0.23466 0.24289 0.24352 0.24546 0.24829 0.24878 0.24976 0.24995 0.25158 0.28667 0.28754 0.29318 0.30112 0.30195 0.30996 0.32752 0.33828 0.33941 0.33970 0.33974 0.33986 0.34112 0.34147 0.34157 0.34940 0.35038 0.35087 0.35097 0.35199 0.35251 0.35658 0.36580 0.37187 0.38687 0.39674 0.39966 0.41008 0.41202 0.42163 0.42289 0.42614 0.43494 0.44066 0.44537 0.44989 0.45192 0.45743 0.46175 0.47244 0.47603 0.76680 0.78069 0.82824 RFO step: Lambda=-3.02982038D-06. 1 2 0.00076993 0.00000041 0.00000129 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.45229 2.44999 2.79907 2.63990 2.88811 2.75586 2.88544 2.75915 2.91412 2.09868 2.09147 2.91388 2.09875 2.09125 2.90682 2.09438 2.08932 2.09428 2.08950 2.73029 2.69261 2.72740 2.69082 2.71936 2.74979 2.72289 2.71506 2.73827 2.71908 2.68501 2.63952 2.06325 2.66673 2.06583 2.67332 2.61240 2.05657 2.07167 2.65735 2.07082 2.06381 2.06931 2.12737 2.05558 2.10024 2.12112 2.09833 2.06373 2.12154 2.09299 2.06863 1.98643 1.90575 1.90776 1.90841 1.90185 1.84860 1.98728 1.90233 1.90717 1.90877 1.90498 1.84816 1.91933 1.91553 1.91318 1.90657 1.93948 1.86906 1.91800 1.91638 1.91376 1.90723 1.93917 1.86866 2.10783 2.11229 2.06296 2.09481 2.12192 2.06634 2.06990 2.11712 2.09613 2.10081 2.08642 2.09592 2.04407 2.06288 2.17624 2.07035 2.09557 2.11727 2.11836 2.09805 2.06673 2.12209 2.09154 2.06953 2.16407 2.00228 2.11683 2.11304 2.06391 2.10624 2.12800 2.06668 2.08851 2.09780 2.08075 2.10464 2.10682 2.11595 2.06042 2.09805 2.08871 2.09643 -3.13764 0.00192 0.00177 3.14132 -0.07589 3.07179 3.07132 -0.06419 -0.22198 1.91568 -2.35265 2.91410 -1.23143 0.78343 0.04503 -3.08085 -3.09113 0.06618 -0.22445 1.91172 -2.35932 2.91114 -1.23588 0.77627 0.03748 -3.08763 -3.09821 0.05986 0.80070 -1.29713 2.93788 -1.33549 2.84986 0.80169 2.93462 0.83679 -1.21138 0.80263 -1.29571 2.93894 -1.33000 2.85485 0.80631 2.93871 0.84037 -1.20817 -1.09445 1.00943 3.06755 1.00880 3.11268 -1.11238 3.06718 -1.11213 0.94600 0.00232 3.13506 3.12863 -0.02181 3.13676 0.00482 0.01049 -3.12145 0.00996 -3.14111 3.13560 -0.01548 3.13182 -0.00109 0.00645 -3.12646 -0.02890 3.12223 3.12143 -0.01063 0.01695 -3.12441 -3.13363 0.00820 -3.12707 0.01335 0.00507 -3.13770 3.13865 -0.00078 -0.00319 3.14057 -0.00025 3.13998 3.14159 -0.00135 0.00299 -3.14139 -3.13742 0.00139 -0.00178 3.13963 3.13861 -0.00316 0.00537 -3.13838 3.13747 -0.00628 0.00512 -3.13834 3.13813 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0.00003 0.00008 -0.00011 -0.00094 -0.00087 0.00102 0.00109 0.00079 0.00003 0.00059 -0.00017 -0.00069 -0.00077 -0.00068 -0.00049 -0.00057 -0.00048 -0.00001 -0.00020 -0.00021 -0.00040 -0.00034 -0.00036 -0.00021 0.00042 0.00039 0.00054 0.00025 0.00032 -0.00049 -0.00042 0.00016 0.00005 0.00016 0.00027 0.00016 0.00027 -0.00008 -0.00018 -0.00007 -0.00018 -0.00022 -0.00009 -0.00017 -0.00021 -0.00008 -0.00048 -0.00052 -0.00039 0.00023 0.00030 0.00027 0.00038 0.00046 0.00042 0.00037 0.00045 0.00041 0.00014 0.00006 0.00032 0.00025 -0.00012 -0.00015 -0.00031 -0.00033 -0.00012 0.00006 -0.00019 -0.00001 0.00002 -0.00003 0.00009 0.00005 -0.00007 -0.00025 0.00001 -0.00018 0.00000 0.00020 -0.00008 0.00012 -0.00005 -0.00008 0.00013 0.00010 -0.00012 -0.00019 -0.00034 -0.00041 -0.00003 -0.00014 0.00019 0.00008 -0.00004 0.00008 -0.00001 0.00011 0.00009 -0.00002 0.00006 -0.00005 0.00013 0.00006 0.00016 0.00009 -0.00009 -0.00007 -0.00004 -0.00002 0.00007 0.00014 0.00013 0.00020 -0.00001 -0.00013 0.00010 -0.00002 -0.00001 -0.00003 0.00011 0.00009 2.45237 2.45013 2.79980 2.63993 2.88823 2.75580 2.88566 2.75914 2.91433 2.09869 2.09165 2.91408 2.09877 2.09139 2.90709 2.09446 2.08947 2.09437 2.08965 2.73063 2.69274 2.72780 2.69107 2.71959 2.75033 2.72305 2.71621 2.73831 2.71925 2.68533 2.63949 2.06331 2.66698 2.06588 2.67409 2.61313 2.05660 2.07170 2.65767 2.07094 2.06380 2.06937 2.12701 2.05603 2.10014 2.12124 2.09827 2.06367 2.12157 2.09284 2.06877 1.98635 1.90570 1.90752 1.90841 1.90202 1.84880 1.98728 1.90234 1.90691 1.90874 1.90504 1.84841 1.91938 1.91563 1.91301 1.90658 1.93955 1.86901 1.91809 1.91642 1.91364 1.90720 1.93927 1.86860 2.10823 2.11199 2.06286 2.09509 2.12178 2.06620 2.06953 2.11703 2.09659 2.10071 2.08653 2.09591 2.04455 2.06236 2.17627 2.07009 2.09555 2.11755 2.11855 2.09799 2.06660 2.12215 2.09141 2.06959 2.16481 2.00260 2.11577 2.11316 2.06563 2.10440 2.12822 2.06686 2.08811 2.09775 2.08100 2.10443 2.10740 2.11477 2.06102 2.09808 2.08879 2.09632 -3.13857 0.00105 0.00279 -3.14077 -0.07510 3.07182 3.07191 -0.06436 -0.22267 1.91490 -2.35333 2.91361 -1.23200 0.78296 0.04502 -3.08105 -3.09133 0.06579 -0.22479 1.91135 -2.35953 2.91155 -1.23549 0.77681 0.03773 -3.08731 -3.09870 0.05945 0.80086 -1.29708 2.93804 -1.33523 2.85002 0.80196 2.93455 0.83661 -1.21145 0.80245 -1.29593 2.93885 -1.33017 2.85464 0.80623 2.93823 0.83985 -1.20856 -1.09422 1.00974 3.06782 1.00918 3.11314 -1.11196 3.06755 -1.11168 0.94641 0.00245 3.13513 3.12895 -0.02157 3.13664 0.00467 0.01018 -3.12178 0.00985 -3.14104 3.13540 -0.01549 3.13184 -0.00111 0.00654 -3.12641 -0.02896 3.12198 3.12144 -0.01080 0.01695 -3.12421 -3.13370 0.00832 -3.12712 0.01327 0.00520 -3.13760 3.13853 -0.00097 -0.00353 3.14016 -0.00028 3.13984 -3.14141 -0.00128 0.00295 -3.14131 -3.13743 0.00149 -0.00169 3.13961 3.13867 -0.00321 0.00550 -3.13832 3.13763 -0.00619 0.00503 -3.13841 3.13809 -0.00535 3.13327 -0.00616 -0.01023 3.13353 -0.00540 3.13889 3.13769 -0.00120 -0.00749 3.13595 3.13439 -0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000639 0.000091 0.004154 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597523e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 3 3 18 5 6 10 7 11 8 24 25 9 26 27 9 28 29 30 31 12 16 13 17 13 14 15 18 19 20 21 22 32 23 33 22 20 34 35 23 36 37 38 1.2977 1.2965 1.4812 1.397 1.5283 1.4583 1.5269 1.4601 1.5421 1.1106 1.1068 1.542 1.1106 1.1066 1.5382 1.1083 1.1056 1.1082 1.1057 1.4448 1.4249 1.4433 1.4239 1.439 1.4551 1.4409 1.4367 1.449 1.4389 1.4208 1.3968 1.0918 1.4112 1.0932 1.4147 1.3824 1.0883 1.0963 1.4062 1.0958 1.0921 1.095 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 1 1 2 5 5 6 4 4 7 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 4 4 12 5 5 13 10 10 13 11 11 12 12 12 18 13 13 20 10 10 22 11 11 23 3 3 14 14 14 20 15 15 19 15 15 23 16 16 18 17 17 21 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 18 18 6 10 10 7 11 11 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 12 16 16 13 17 17 13 14 14 12 15 15 18 19 19 20 21 21 22 32 32 23 33 33 14 22 22 20 34 34 19 35 35 23 36 36 18 37 37 21 38 38 121.8892 117.7758 120.3349 121.5312 120.2252 118.2429 121.5555 119.9198 118.5238 113.8143 109.1912 109.3065 109.3439 108.968 105.9167 113.8628 108.9957 109.2731 109.3644 109.1475 105.892 109.9698 109.752 109.6174 109.2382 111.1239 107.0892 109.893 109.8007 109.6506 109.2763 111.1063 107.0665 120.7697 121.0254 118.199 120.024 121.5771 118.3923 118.5963 121.3023 120.0995 120.3675 119.5428 120.0874 117.1165 118.1944 124.6891 118.6223 120.0672 121.3105 121.3732 120.2095 118.4151 121.5868 119.8363 118.5751 123.9922 114.7221 121.2856 121.0684 118.2531 120.6785 121.9251 118.4118 119.6629 120.195 119.2181 120.5869 120.7117 121.2349 118.0533 120.2094 119.6742 120.1163 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 1 1 2 2 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 16 16 4 4 12 12 5 5 17 17 5 5 13 13 10 10 14 14 10 10 13 13 11 11 12 12 12 12 19 19 12 12 18 18 13 13 21 21 13 13 20 20 10 10 32 32 11 11 33 33 3 3 14 14 14 14 34 34 15 15 36 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 18 18 18 18 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 20 20 20 20 23 23 23 14 22 14 22 7 11 7 11 8 24 25 8 24 25 12 16 12 16 9 26 27 9 26 27 13 17 13 17 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 14 13 14 22 32 22 32 12 15 12 15 23 33 23 33 11 15 11 15 18 19 18 19 20 21 20 21 3 22 3 22 20 34 20 34 19 35 19 35 23 36 23 36 18 37 18 37 21 38 21 38 16 37 16 37 15 35 15 35 17 38 17 -179.7733 0.1101 0.1013 -180.0154 -4.3482 176.0004 175.9738 -3.6776 -12.7185 109.7602 -134.7967 166.9656 -70.5556 44.8875 2.5799 -176.5196 -177.1085 3.7919 -12.8602 109.5333 -135.1792 166.796 -70.8106 44.4769 2.1475 -176.9082 -177.5144 3.4299 45.8766 -74.3201 168.328 -76.5182 163.2851 45.9333 168.1415 47.9448 -69.4071 45.9874 -74.2387 168.3886 -76.2031 163.5707 46.1981 168.3755 48.1494 -69.2232 -62.7073 57.8362 175.7579 57.8 178.3435 -63.7348 175.7363 -63.7201 54.2016 0.1328 179.6258 179.2573 -1.2497 179.723 0.2761 0.6008 -178.846 0.5709 -179.9722 179.6564 -0.8867 179.4399 -0.0623 0.3693 -179.1329 -1.6557 178.8903 178.845 -0.609 0.971 -179.0156 -179.5435 0.4699 -179.168 0.7647 0.2904 -179.7768 179.8316 -0.0444 -0.1828 179.9412 -0.0145 179.9079 -180.0 -0.0776 0.1712 -179.9885 -179.7607 0.0796 -0.102 179.8878 179.8289 -0.1812 0.3076 -179.8162 179.7641 -0.3597 0.2931 -179.8137 179.8015 -0.3054 179.5194 -0.3606 -0.5937 179.5262 -0.309 179.8527 179.7705 -0.0679 -0.429 179.6783 179.5813 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:9,8,23,21,7,6,17,20,19,16,22,15,5,4,11,10,14,18,13,12,3,1,2/E:(22,23)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7s8;s4;s5;s10;s11s12;s12;s13;s10;s11;s3s14;s14;s15s19;s15;s16s18;s17s21;s6;s6;s7;s7;s8;s8;s9;s9;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195203 0.000000 1.251543 1.251590 0.000000 6.350195 6.413352 5.685634 0.000000 7.344831 7.033930 6.512194 1.417937 0.000000 7.007287 7.470784 6.572823 1.521236 2.549448 0.000000 8.800633 8.554524 8.011547 2.549406 1.521175 2.951875 0.000000 8.494518 8.863385 8.019857 2.565463 2.902116 1.523462 2.483006 0.000000 9.180426 9.273177 8.561340 2.902389 2.565774 2.483021 1.523589 1.513539 0.000000 4.952831 5.015829 4.260969 1.424699 2.464802 2.544674 3.859439 3.869152 4.312942 0.000000 7.210034 6.479088 6.202930 2.464754 1.424598 3.859412 2.544473 4.312435 3.869425 2.854757 0.000000 4.749523 4.204062 3.770466 2.450842 2.831197 3.842016 4.352249 5.003498 5.180197 1.416514 2.460686 0.000000 6.016419 5.101944 4.930672 2.831356 2.450935 4.352461 3.842008 5.179794 5.004113 2.460805 1.416620 1.418230 0.000000 3.593962 2.784303 2.478674 3.755752 4.253313 5.004847 5.774230 6.287125 6.563900 2.460416 3.752999 1.422279 2.452084 0.000000 6.322583 4.932517 5.115790 4.253344 3.755741 5.774308 5.004738 6.563306 6.287670 3.752992 2.460496 2.452092 1.422153 2.813418 0.000000 4.055686 4.708612 3.687107 2.498614 3.780225 2.952468 5.046282 4.447434 5.192315 1.414831 4.268182 2.420674 3.730447 2.784719 4.871984 0.000000 8.430878 7.459243 7.350515 3.780220 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-114.3840 -134.7915 -7.7364 0.1461 -0.1935 -17.4895 18.9485 -1.4590 -7.7364 0.1461 -0.1935 199.1996 47.5468 0.3036 9.1068 43.2815 -1.8565 -15.3680 -4.6820 -0.2586 -0.5642 -6722.7333 -2981.0089 -182.4162 -133.3922 -0.2776 37.3028 -7.5482 -2.1052 -0.9280 -1519.6974 -1004.7485 -628.3941 0.5654 2.1785 11.7667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:9,8,23,21,7,6,17,20,19,16,22,15,5,4,11,10,14,18,13,12,3,1,2/E:(22,23)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7s8;s4;s5;s10;s11s12;s12;s13;s10;s11;s3s14;s14;s15s19;s15;s16s18;s17s21;s6;s6;s7;s7;s8;s8;s9;s9;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267699 0.000000 1.297697 1.296478 0.000000 6.417924 6.621722 5.794329 0.000000 7.436488 7.277660 6.641380 1.396977 0.000000 6.989719 7.614925 6.618180 1.528324 2.553508 0.000000 8.890863 8.802458 8.144475 2.552557 1.526907 2.996930 0.000000 8.505516 9.045815 8.097166 2.572360 2.904163 1.542087 2.521486 0.000000 9.225430 9.491016 8.665984 2.904672 2.571776 2.522776 1.541958 1.538222 0.000000 5.004120 5.179150 4.336944 1.458338 2.475765 2.563576 3.890709 3.904372 4.348319 0.000000 7.342299 6.740850 6.351456 2.473484 1.460078 3.891032 2.567579 4.349929 3.907335 2.860525 0.000000 4.844627 4.385096 3.865317 2.523902 2.901451 3.901663 4.426895 5.082148 5.262239 1.444810 2.500754 0.000000 6.166143 5.352954 5.079861 2.879665 2.514698 4.406161 3.897072 5.245779 5.072580 2.479623 1.443277 1.439022 0.000000 3.717563 2.940140 2.576390 3.862116 4.356488 5.090066 5.881559 6.394276 6.676336 2.527738 3.830278 1.455126 2.507674 0.000000 6.561714 5.255065 5.335880 4.320196 3.828598 5.846473 5.058695 6.640424 6.361757 3.803326 2.491991 2.495178 1.440893 2.891179 0.000000 4.076516 4.842400 3.745969 2.509784 3.778476 2.919886 5.059638 4.439458 5.192080 1.424870 4.285010 2.462380 3.771584 2.874282 4.957440 0.000000 8.609171 7.774375 7.542098 3.780933 2.517287 5.068299 2.938647 5.206823 4.456518 4.283956 1.423920 3.785680 2.462729 4.970156 2.830893 5.708353 0.000000 2.381067 2.411343 1.481204 4.319392 5.169679 5.214790 6.667284 6.669944 7.197083 2.861074 4.967648 2.467281 3.793130 1.436748 4.326404 2.443471 6.228959 0.000000 4.380835 2.800426 3.089755 5.015007 5.202573 6.369009 6.682044 7.566483 7.681038 3.829108 4.304678 2.491883 2.861614 1.449030 2.466820 4.322095 5.125774 2.556098 0.000000 5.759288 4.115713 4.470918 5.181892 4.991097 6.663608 6.342826 7.657958 7.543312 4.296156 3.797264 2.851636 2.476460 2.465420 1.438874 5.139539 4.269622 3.804827 1.382423 0.000000 7.971236 6.560525 6.731733 5.164697 4.324625 6.665528 5.229508 7.202024 6.682086 4.958667 2.864565 3.792807 2.479196 4.312015 1.420844 6.224799 2.442496 5.747128 3.762583 2.492794 0.000000 2.681077 3.635804 2.438831 3.794214 4.935382 4.315239 6.319571 5.832278 6.560368 2.460382 5.141973 2.835948 4.274725 2.485256 5.165071 1.396771 6.526344 1.414661 3.839066 4.949497 6.549375 0.000000 8.884422 7.702464 7.707296 4.947544 3.814949 6.338144 4.348760 6.587293 5.864217 5.147180 2.474662 4.289140 2.850176 5.166926 2.450714 6.533795 1.411171 6.555870 4.917469 3.774542 1.406210 7.124887 0.000000 6.927149 7.714427 6.662361 2.164493 3.201178 1.110572 3.602206 2.178522 2.900422 2.920258 4.480766 4.279100 4.902341 5.351100 6.324875 2.989596 5.671965 5.324372 6.672753 7.060364 7.195325 4.316969 6.917204 0.000000 6.593181 7.423747 6.354002 2.163139 3.339326 1.106757 3.905922 2.170816 3.469665 2.742058 4.544019 4.127657 4.847446 5.131739 6.256797 2.692529 5.780745 5.038618 6.476243 6.924518 7.185297 4.000782 6.980793 1.769869 0.000000 9.433424 9.270946 8.657854 3.196479 2.160754 3.598026 1.110612 2.896487 2.178703 4.477076 2.923759 4.919363 4.273931 6.353881 5.317832 5.661224 3.014026 7.193491 7.070914 6.640260 5.340706 6.896218 4.355322 4.393332 4.312793 0.000000 9.461289 9.211613 8.645767 3.339738 2.161379 3.908830 1.106640 3.470467 2.172943 4.545438 2.743998 4.871159 4.128074 6.292768 5.103428 5.774988 2.706138 7.192363 6.942156 6.450265 5.055848 6.966970 4.032496 4.322006 4.894989 1.769520 0.000000 8.770530 9.234983 8.328381 2.945244 3.130790 2.182091 2.734204 1.108296 2.172073 4.208923 4.450366 5.280548 5.360698 6.582635 6.695508 4.800332 5.210328 6.913104 7.693845 7.730722 7.194931 6.145139 6.552567 3.081997 2.429566 2.672925 3.786362 0.000000 9.026401 9.779979 8.751573 3.506350 3.968784 2.178364 3.493806 1.105621 2.194159 4.728381 5.425092 6.007475 6.282726 7.253293 7.694268 5.015836 6.275971 7.374457 8.493923 8.668349 8.285394 6.389228 7.665409 2.422456 2.565143 3.857740 4.333169 1.780698 0.000000 9.147665 9.470168 8.627698 3.131792 2.944958 2.736647 2.182565 2.172526 1.108243 4.448623 4.210971 5.376896 5.271289 6.732722 6.552520 5.193984 4.813366 7.190380 7.757563 7.675046 6.924528 6.524847 6.173723 2.679255 3.788371 3.083030 2.434254 3.086625 2.550345 0.000000 10.309159 10.567512 9.752261 3.969347 3.505901 3.494752 2.178747 2.194007 1.105713 5.423725 4.732504 6.300314 6.000506 7.730170 7.221920 6.261007 5.036668 8.280655 8.690106 8.469373 7.390938 7.638006 6.426158 3.860833 4.331359 2.424768 2.566827 2.549690 2.516865 1.780469 0.000000 4.665651 5.763423 4.582180 2.743033 4.131433 2.533818 5.181701 4.032250 4.991803 2.188125 4.933660 3.460273 4.662004 3.965711 5.935649 1.091827 6.343391 3.420623 5.413819 6.208967 7.140166 2.143467 7.309226 2.431079 2.112620 5.797251 5.972521 4.468531 4.395361 4.961951 6.009338 0.000000 9.522840 8.807001 8.506431 4.135737 2.748317 5.193975 2.553078 5.011097 4.051168 4.934452 2.184382 4.678448 3.458798 5.953064 3.923811 6.343617 1.093191 7.144986 6.198639 5.362631 3.421967 7.300865 2.159219 5.810350 5.983085 2.463146 2.119837 4.984789 6.029257 4.480513 4.419210 6.840240 0.000000 4.030049 2.046467 2.757000 5.983756 6.263076 7.267908 7.754095 8.531059 8.711481 4.705652 5.392940 3.471891 3.949863 2.185643 3.454834 4.958924 6.187533 2.790781 1.088292 2.151907 4.642946 4.196338 5.885753 7.517786 7.291118 8.145555 8.020303 8.660780 9.421788 8.759472 9.735844 6.032008 7.267284 0.000000 6.428959 4.524799 5.132385 6.247002 5.960241 7.740866 7.239340 8.690663 8.507609 5.392294 4.672425 3.947876 3.463379 3.457789 2.184782 6.212302 4.896444 4.699305 2.147785 1.096281 2.710394 5.933306 4.110826 8.141597 8.008965 7.481172 7.260383 8.733643 9.717110 8.642755 9.395335 7.288551 5.968641 2.480292 0.000000 8.454087 6.810315 7.174884 6.233995 5.420438 7.743322 6.296322 8.295698 7.761587 5.930694 3.960376 4.669512 3.467696 4.938241 2.177086 7.130211 3.439119 6.364065 4.095969 2.717248 1.095831 7.312056 2.178646 8.258903 8.234254 6.366792 6.067687 8.267532 9.380470 7.990434 8.445155 8.091106 4.327987 4.791505 2.472526 0.000000 2.254098 3.871543 2.576178 4.681691 5.909880 4.943346 7.229975 6.461478 7.315488 3.455501 6.210655 3.927781 5.366653 3.457681 6.226698 2.173875 7.604818 2.155733 4.708417 5.911656 7.621770 1.092122 8.216816 4.823024 4.485858 7.815425 7.910579 6.794574 6.875790 7.237689 8.375077 2.482790 8.355228 4.882741 6.844959 8.356042 0.000000 9.950766 8.689597 8.756786 5.912890 4.688518 7.237668 4.958053 7.327865 6.475528 6.213091 3.459740 5.384136 3.945157 6.235776 3.444132 7.610516 2.172677 7.636076 5.890574 4.662313 2.172964 8.219840 1.095031 7.825733 7.915529 4.843878 4.495841 7.251554 8.387891 6.805391 6.893706 8.359025 2.476188 6.808133 4.814100 2.513265 9.311797 0.000000 0.4051680 0.2113577 0.1398685 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12522 LenP2D= 40628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.70D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -974.546185199466 -974.686837439572 -0.140652240107 -973.332441651557 1.354395788016 -974.918419900019 -1.585978248462 -974.872403913019 0.046015987000 -974.897261486103 -0.024857573084 -974.984940204811 -0.087678718709 -974.995309022567 -0.010368817756 -974.997712011878 -0.002402989311 -974.998073497680 -0.000361485802 -974.998120795291 -0.000047297611 -974.998125080391 -0.000004285100 -974.998465361961 -0.000340281570 -974.998465438882 -0.000000076921 -974.998465321966 0.000000116916 -974.998465642858 -0.000000320892 -974.998465991024 -0.000000348165 -974.998465993647 -0.000000002623 -974.998465993867 -0.000000000220 -974.998465993957 -0.000000000090 -974.998465993950 0.000000000007 -974.998465994 21 9.718853881748e+02 -5.912670430460e+03 2.144464303572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754141. IVT= 225066 IEndB= 225066 NGot= 2818572288 MDV= 2242707808 LenX= 2242707808 LenY= 2242639767 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05883085e+00 2.60107041e-01 -1.70511891e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029104739 -0.051374987 0.000672018 -0.039682500 0.040706452 -0.000163577 0.017644287 0.000831325 -0.000212399 0.029725667 0.008851563 0.002725108 0.001432576 -0.031896581 -0.002928372 -0.004156601 0.002025798 -0.004034705 -0.003165522 0.002491639 0.004381159 0.001027577 -0.004019324 0.001019514 0.003929044 0.000299760 -0.001053965 -0.003914009 -0.005787038 -0.001221374 0.003724431 0.010822729 0.001188015 -0.001216277 0.007761003 0.000707093 -0.007833499 -0.002813076 -0.000624967 -0.013067049 -0.000920571 0.000171684 0.011948760 0.007731256 -0.000239926 0.001262255 -0.009468901 -0.000163153 0.014717858 -0.003547605 0.000351882 0.008971288 -0.015796753 -0.000054265 0.009516145 0.072136709 -0.000750790 -0.018859182 -0.012954075 0.000131045 0.002636838 0.015458229 -0.000043788 0.012455061 -0.022727186 0.000439107 0.007092694 0.005660892 -0.000467954 -0.002479331 -0.006158258 0.005576616 -0.007874241 -0.004365380 -0.001187766 0.004777035 0.004332237 -0.005610935 0.001509663 0.008811826 0.001044683 0.001061030 0.001686454 -0.006556445 0.001257649 -0.006909890 0.000081162 -0.001202021 -0.001561414 0.006565570 0.007031337 0.000967469 -0.000043719 0.004237322 -0.002361341 -0.000271276 0.004547505 -0.004138144 0.000349170 -0.008853398 -0.017884289 0.000237293 0.000119874 0.004812824 -0.000065917 -0.005595748 0.003386884 0.000081724 -0.007665615 0.001447947 0.000124375 0.004043832 0.004461818 -0.000151924 0.072136709 0.012712249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.030523225192 -975.030835329396 -0.000312104205 -975.030838738968 -0.000003409572 -975.030837995209 0.000000743759 -975.031174617164 -0.000336621955 -975.031164509848 0.000010107316 -975.031175305392 -0.000010795543 -975.031175429038 -0.000000123646 -975.031175547180 -0.000000118142 -975.031175552763 -0.000000005583 -975.031175553320 -0.000000000557 -975.031175553440 -0.000000000121 -975.031175553467 -0.000000000027 -975.031175553445 0.000000000022 -975.031175553 14 9.702545006757e+02 -5.849533042496e+03 2.113846519588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754141. IVT= 225066 IEndB= 225066 NGot= 2818572288 MDV= 2242707808 LenX= 2242707808 LenY= 2242639767 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784622 -18.782880 -14.197476 -9.968713 -9.948407 -9.938765 -9.938004 -9.933757 -9.933058 -9.931808 -9.931547 -9.931131 -9.926801 -9.923630 -9.923311 -9.922850 -9.922687 -9.921480 -9.914024 -9.912976 -9.912692 -9.906584 -9.906209 -1.092647 -0.935051 -0.832792 -0.799290 -0.787839 -0.751830 -0.746174 -0.727254 -0.692518 -0.689246 -0.686292 -0.665202 -0.628313 -0.594639 -0.587372 -0.580807 -0.564677 -0.542258 -0.518869 -0.505569 -0.490962 -0.472731 -0.470383 -0.457764 -0.453790 -0.444328 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13275 0.85884 0.98934 0.92967 1.26206 0.97454 1.05320 0.39855 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0.50634 0.20510 0.51581 0.25116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.218106 -0.227655 0.016311 -0.003644 0.027924 -0.510547 -0.519219 -0.427341 -0.426707 0.390941 0.367883 0.009603 -0.085665 0.300354 0.488788 -0.443232 -0.424339 0.217419 -0.426229 -0.482965 -0.461680 -0.490756 -0.270077 0.225995 0.230697 0.226313 0.229291 0.208071 0.215488 0.208666 0.214765 0.261778 0.256584 0.308130 0.241963 0.249612 0.288559 0.233027 0.00000 3.17991233e+00 3.21224558e-01 -2.92449350e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0825 0.8165 -0.0743 8.1240 -151.9880 -114.7536 -136.0904 -8.6627 0.3286 -0.2073 -17.7107 19.5238 -1.8131 -8.6627 0.3286 -0.2073 217.3468 51.3884 -0.0916 15.1925 50.0304 -2.9227 -13.9136 -5.1710 -0.8577 -0.7278 -6973.3588 -3095.4263 -187.4351 -193.8759 10.2292 -15.5131 -5.8723 3.2895 4.6438 -1588.9543 -1044.2791 -654.6597 3.4891 4.6272 -0.9832 0 -975.0311756 4.918E-9 1.041E-4 -13.167443,14.5154397,-1.3479967,-6.4405235,0.2443063,-0.15411 C01 [X(C20H15N1O2)] 3.1799123 0.3212246 -0.0292449 @ -0.000149158 0.000041823 -0.000086681 -0.000228797 0.000037331 -0.000085997 0.000028054 -0.000252160 0.000259323 -0.000021789 -0.000027701 -0.000051466 -0.000007541 0.000037092 0.000084190 -0.000014760 -0.000061769 0.000081751 0.000081840 0.000007481 -0.000084857 -0.000001545 0.000017864 -0.000022311 -0.000003210 0.000009070 0.000008525 0.000180732 0.000045422 -0.000000635 0.000028933 -0.000186899 0.000001081 -0.000001908 0.000148931 0.000002431 -0.000017698 0.000074028 0.000000465 0.000275227 0.000135680 0.000004950 0.000009939 -0.000005867 -0.000011910 -0.000097063 -0.000134873 0.000003910 0.000087595 0.000013760 -0.000012109 -0.000506988 0.000080732 -0.000058028 -0.000178983 -0.000401256 -0.000003640 0.000066778 0.000226602 0.000004719 -0.000076964 0.000074997 0.000007518 0.000269041 -0.000135597 -0.000016983 0.000107607 0.000055492 0.000002658 0.000009500 0.000005229 0.000007439 -0.000077975 -0.000006621 -0.000055094 0.000006850 -0.000008690 -0.000007262 -0.000024493 0.000046992 0.000051921 0.000018524 0.000000884 -0.000031571 0.000000624 -0.000054647 0.000004901 0.000005503 -0.000013186 0.000031333 0.000055566 0.000013446 -0.000006278 0.000020178 -0.000020747 -0.000014622 0.000015971 -0.000021486 0.000003548 0.000061866 0.000248805 -0.000005385 -0.000035078 -0.000002310 -0.000003398 0.000012111 0.000053983 -0.000002730 0.000100691 -0.000070872 -0.000002625 0.000000821 0.000029037 0.000002922 286.2194999999998 AuxInfo=1/0/N:9,8,23,21,7,6,17,20,19,16,22,15,5,4,11,10,14,18,13,12,3,1,2/E:(22,23)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7s8;s4;s5;s10;s11s12;s12;s13;s10;s11;s3s14;s14;s15s19;s15;s16s18;s17s21;s6;s6;s7;s7;s8;s8;s9;s9;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000147498 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:9,8,23,21,7,6,17,20,19,16,22,15,5,4,11,10,14,18,13,12,3,1,2/E:(22,23)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7s8;s4;s5;s10;s11s12;s12;s13;s10;s11;s3s14;s14;s15s19;s15;s16s18;s17s21;s6;s6;s7;s7;s8;s8;s9;s9;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9057.inp" -scrdir="/scratch/" chk=000147498-Freq.chk nprocshared=8 mem=21GB #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 000147498 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000502 0.000104 0.006354 0.001548 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.949543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.4008911120 260 612 260 79 79 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:9,8,23,21,7,6,17,20,19,16,22,15,5,4,11,10,14,18,13,12,3,1,2/E:(22,23)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7s8;s4;s5;s10;s11s12;s12;s13;s10;s11;s3s14;s14;s15s19;s15;s16s18;s17s21;s6;s6;s7;s7;s8;s8;s9;s9;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267699 0.000000 1.297697 1.296478 0.000000 6.417924 6.621721 5.794328 0.000000 7.436488 7.277660 6.641380 1.396977 0.000000 6.989720 7.614925 6.618180 1.528325 2.553509 0.000000 8.890863 8.802457 8.144474 2.552557 1.526906 2.996929 0.000000 8.505516 9.045814 8.097165 2.572361 2.904163 1.542086 2.521486 0.000000 9.225430 9.491015 8.665983 2.904672 2.571776 2.522776 1.541958 1.538222 0.000000 5.004120 5.179150 4.336943 1.458338 2.475765 2.563576 3.890708 3.904372 4.348319 0.000000 7.342299 6.740850 6.351456 2.473483 1.460078 3.891032 2.567578 4.349929 3.907334 2.860525 0.000000 4.844626 4.385096 3.865316 2.523901 2.901451 3.901663 4.426895 5.082147 5.262239 1.444809 2.500754 0.000000 6.166143 5.352954 5.079861 2.879665 2.514697 4.406161 3.897071 5.245779 5.072579 2.479623 1.443277 1.439022 0.000000 3.717563 2.940140 2.576389 3.862116 4.356488 5.090066 5.881559 6.394276 6.676336 2.527737 3.830278 1.455125 2.507674 0.000000 6.561714 5.255065 5.335879 4.320196 3.828598 5.846473 5.058695 6.640425 6.361758 3.803326 2.491992 2.495178 1.440893 2.891179 0.000000 4.076516 4.842400 3.745969 2.509784 3.778475 2.919886 5.059637 4.439458 5.192080 1.424869 4.285010 2.462380 3.771584 2.874282 4.957440 0.000000 8.609171 7.774375 7.542098 3.780933 2.517287 5.068299 2.938646 5.206822 4.456518 4.283956 1.423921 3.785680 2.462729 4.970156 2.830894 5.708353 0.000000 2.381067 2.411343 1.481204 4.319391 5.169679 5.214790 6.667283 6.669943 7.197082 2.861073 4.967648 2.467280 3.793130 1.436748 4.326404 2.443471 6.228959 0.000000 4.380835 2.800426 3.089755 5.015007 5.202573 6.369010 6.682044 7.566484 7.681038 3.829108 4.304679 2.491883 2.861615 1.449031 2.466820 4.322095 5.125774 2.556099 0.000000 5.759288 4.115713 4.470918 5.181891 4.991097 6.663608 6.342825 7.657957 7.543311 4.296155 3.797264 2.851636 2.476459 2.465420 1.438873 5.139538 4.269622 3.804827 1.382423 0.000000 7.971236 6.560525 6.731733 5.164696 4.324625 6.665528 5.229507 7.202023 6.682085 4.958667 2.864565 3.792807 2.479196 4.312015 1.420844 6.224799 2.442496 5.747128 3.762583 2.492794 0.000000 2.681078 3.635804 2.438831 3.794214 4.935382 4.315239 6.319570 5.832278 6.560368 2.460381 5.141973 2.835947 4.274725 2.485256 5.165071 1.396771 6.526344 1.414661 3.839067 4.949497 6.549375 0.000000 8.884422 7.702463 7.707295 4.947544 3.814949 6.338144 4.348760 6.587293 5.864217 5.147180 2.474662 4.289140 2.850176 5.166926 2.450714 6.533795 1.411171 6.555869 4.917468 3.774541 1.406210 7.124887 0.000000 6.927149 7.714427 6.662361 2.164493 3.201178 1.110573 3.602206 2.178522 2.900423 2.920258 4.480766 4.279100 4.902341 5.351100 6.324875 2.989595 5.671965 5.324371 6.672753 7.060364 7.195324 4.316968 6.917204 0.000000 6.593181 7.423747 6.354001 2.163139 3.339326 1.106756 3.905922 2.170815 3.469665 2.742058 4.544019 4.127656 4.847445 5.131739 6.256798 2.692529 5.780744 5.038617 6.476243 6.924517 7.185296 4.000782 6.980792 1.769868 0.000000 9.433425 9.270945 8.657854 3.196479 2.160754 3.598026 1.110612 2.896487 2.178704 4.477076 2.923759 4.919363 4.273931 6.353881 5.317832 5.661224 3.014026 7.193490 7.070914 6.640260 5.340706 6.896218 4.355322 4.393333 4.312793 0.000000 9.461289 9.211612 8.645767 3.339737 2.161379 3.908830 1.106640 3.470467 2.172943 4.545437 2.743998 4.871159 4.128074 6.292768 5.103429 5.774987 2.706137 7.192362 6.942156 6.450265 5.055848 6.966969 4.032496 4.322006 4.894988 1.769521 0.000000 8.770530 9.234983 8.328381 2.945245 3.130790 2.182090 2.734205 1.108296 2.172073 4.208923 4.450366 5.280547 5.360698 6.582635 6.695508 4.800331 5.210328 6.913103 7.693845 7.730721 7.194930 6.145138 6.552567 3.081997 2.429565 2.672925 3.786362 0.000000 9.026401 9.779979 8.751572 3.506350 3.968785 2.178364 3.493806 1.105621 2.194160 4.728381 5.425091 6.007475 6.282726 7.253293 7.694269 5.015836 6.275971 7.374456 8.493924 8.668349 8.285394 6.389228 7.665409 2.422457 2.565143 3.857740 4.333169 1.780697 0.000000 9.147665 9.470168 8.627697 3.131791 2.944958 2.736646 2.182566 2.172526 1.108244 4.448623 4.210971 5.376896 5.271289 6.732721 6.552520 5.193983 4.813366 7.190379 7.757564 7.675046 6.924528 6.524846 6.173723 2.679255 3.788370 3.083031 2.434254 3.086625 2.550345 0.000000 10.309160 10.567512 9.752260 3.969347 3.505901 3.494751 2.178748 2.194007 1.105713 5.423726 4.732504 6.300314 6.000506 7.730170 7.221921 6.261006 5.036668 8.280655 8.690107 8.469372 7.390938 7.638006 6.426158 3.860834 4.331358 2.424768 2.566827 2.549690 2.516864 1.780470 0.000000 4.665651 5.763423 4.582180 2.743034 4.131433 2.533818 5.181700 4.032249 4.991803 2.188126 4.933661 3.460273 4.662004 3.965711 5.935650 1.091828 6.343391 3.420623 5.413820 6.208967 7.140166 2.143467 7.309226 2.431078 2.112620 5.797251 5.972520 4.468531 4.395361 4.961951 6.009338 0.000000 9.522840 8.807001 8.506431 4.135736 2.748317 5.193975 2.553078 5.011096 4.051167 4.934451 2.184381 4.678447 3.458798 5.953064 3.923811 6.343617 1.093190 7.144985 6.198639 5.362630 3.421966 7.300864 2.159219 5.810350 5.983084 2.463146 2.119837 4.984789 6.029257 4.480513 4.419210 6.840240 0.000000 4.030049 2.046466 2.757000 5.983756 6.263076 7.267908 7.754094 8.531059 8.711480 4.705652 5.392940 3.471891 3.949863 2.185643 3.454834 4.958923 6.187533 2.790781 1.088291 2.151907 4.642946 4.196338 5.885753 7.517786 7.291118 8.145555 8.020303 8.660780 9.421788 8.759471 9.735843 6.032008 7.267284 0.000000 6.428958 4.524798 5.132384 6.247001 5.960241 7.740866 7.239339 8.690663 8.507609 5.392293 4.672425 3.947876 3.463378 3.457790 2.184781 6.212302 4.896444 4.699306 2.147784 1.096281 2.710394 5.933306 4.110826 8.141597 8.008964 7.481172 7.260383 8.733643 9.717109 8.642754 9.395335 7.288551 5.968641 2.480292 0.000000 8.454087 6.810315 7.174884 6.233994 5.420438 7.743322 6.296321 8.295697 7.761586 5.930694 3.960376 4.669512 3.467696 4.938242 2.177085 7.130211 3.439119 6.364065 4.095969 2.717249 1.095831 7.312056 2.178646 8.258903 8.234254 6.366792 6.067687 8.267532 9.380470 7.990434 8.445154 8.091107 4.327987 4.791505 2.472526 0.000000 2.254098 3.871543 2.576178 4.681691 5.909880 4.943346 7.229974 6.461477 7.315488 3.455500 6.210654 3.927780 5.366653 3.457680 6.226698 2.173875 7.604818 2.155733 4.708417 5.911656 7.621769 1.092122 8.216816 4.823023 4.485858 7.815424 7.910578 6.794573 6.875790 7.237688 8.375076 2.482790 8.355227 4.882740 6.844958 8.356042 0.000000 9.950767 8.689598 8.756786 5.912890 4.688518 7.237668 4.958053 7.327865 6.475528 6.213091 3.459740 5.384136 3.945157 6.235777 3.444132 7.610516 2.172677 7.636076 5.890574 4.662313 2.172965 8.219840 1.095031 7.825734 7.915529 4.843877 4.495842 7.251555 8.387890 6.805392 6.893706 8.359026 2.476188 6.808133 4.814100 2.513265 9.311797 0.000000 C20H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:9,8,23,21,7,6,17,20,19,16,22,15,5,4,11,10,14,18,13,12,3,1,2/E:(22,23)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7s8;s4;s5;s10;s11s12;s12;s13;s10;s11;s3s14;s14;s15s19;s15;s16s18;s17s21;s6;s6;s7;s7;s8;s8;s9;s9;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4051680 0.2113577 0.1398685 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= 14196 NPrTT= 73681 LenC2= 12522 LenP2D= 40628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.70D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -974.579738850975 -974.700458895728 -0.120720044753 -973.107419232419 1.593039663309 -974.899869818178 -1.792450585760 -974.892858825320 0.007010992858 -974.739134313247 0.153724512074 -975.017416377963 -0.278282064716 -975.029293106583 -0.011876728620 -975.030329617043 -0.001036510460 -975.030726493975 -0.000396876932 -975.030834969396 -0.000108475421 -975.030848287335 -0.000013317940 -975.031175707553 -0.000327420218 -975.031174537606 0.000001169947 -975.031176330895 -0.000001793288 -975.031176147238 0.000000183657 -975.031176463212 -0.000000315973 -975.031176499638 -0.000000036427 -975.031176501289 -0.000000001650 -975.031176501459 -0.000000000170 -975.031176501506 -0.000000000047 -975.031176501514 -0.000000000008 -975.031176502 22 9.702544998197e+02 -5.849533132841e+03 2.113846565407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754569. IVT= 225494 IEndB= 225494 NGot= 2818572288 MDV= 2242707380 LenX= 2242707380 LenY= 2242639339 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540361. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.14D+03 3.86D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.99D+02 8.28D+00. 114 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.75D+00 1.69D-01. 114 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.82D-03 5.13D-03. 87 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.87D-07 8.98D-05. 19 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 5.90D-11 1.61D-06. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.10D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.348 41.973 318.605 -0.487 -1.272 100.793 933.194 231.910 861.645 -3.910 -7.117 168.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3330.500S 2017-07-20T01:15:57.000+02:00 -18.78462 -18.78288 -14.19748 -9.96871 -9.94841 -9.93876 -9.93800 -9.93376 -9.93306 -9.93181 -9.93155 -9.93113 -9.92680 -9.92363 -9.92331 -9.92285 -9.92269 -9.92148 -9.91402 -9.91298 -9.91269 -9.90658 -9.90621 -1.09265 -0.93505 -0.83279 -0.79929 -0.78784 -0.75183 -0.74617 -0.72725 -0.69252 -0.68925 -0.68629 -0.66520 -0.62831 -0.59464 -0.58737 -0.58081 -0.56468 -0.54226 -0.51887 -0.50557 -0.49096 -0.47273 -0.47038 -0.45776 -0.45379 -0.44433 -0.43133 -0.42577 -0.41978 -0.40345 -0.40258 -0.39814 -0.39673 -0.38506 -0.38347 -0.37261 -0.35950 -0.35603 -0.35201 -0.34807 -0.34121 -0.33974 -0.31689 -0.31380 -0.30506 -0.30185 -0.28602 -0.28453 -0.28263 -0.26248 -0.25371 -0.24270 -0.23499 -0.22882 -0.22083 -0.20086 -0.13218 -0.08851 -0.07024 -0.05012 -0.03034 -0.00143 0.04523 0.06524 0.07135 0.07804 0.08228 0.08910 0.09620 0.10638 0.10754 0.11821 0.12273 0.13151 0.13769 0.14091 0.14334 0.14942 0.15340 0.15957 0.16322 0.16706 0.17465 0.17829 0.18011 0.18754 0.20169 0.20190 0.20366 0.20884 0.21412 0.23070 0.23364 0.24063 0.24358 0.24420 0.24891 0.25532 0.26030 0.26640 0.27071 0.27533 0.27909 0.28817 0.29014 0.30485 0.30589 0.31297 0.31690 0.31983 0.32387 0.32686 0.32859 0.33536 0.34408 0.35072 0.35376 0.35978 0.36268 0.36659 0.37439 0.37749 0.37849 0.38299 0.39303 0.39747 0.40354 0.40680 0.41040 0.41403 0.41845 0.42404 0.43619 0.44450 0.45931 0.47351 0.47595 0.47932 0.49256 0.50317 0.50611 0.50939 0.52769 0.53083 0.54609 0.54739 0.55358 0.55991 0.57208 0.57545 0.58417 0.59809 0.59884 0.60946 0.61464 0.62748 0.64197 0.65342 0.67279 0.67813 0.69104 0.69531 0.70603 0.72020 0.73150 0.74886 0.75157 0.76561 0.79040 0.82750 0.83212 0.86182 0.88496 0.91063 0.91446 0.92848 0.93816 0.94387 0.95762 0.96204 0.97876 0.99373 1.00033 1.00509 1.00814 1.04576 1.05490 1.06635 1.09596 1.10312 1.11229 1.12132 1.13338 1.14204 1.15599 1.16992 1.19365 1.19814 1.21765 1.25376 1.25695 1.28083 1.29406 1.31094 1.31926 1.35986 1.40098 1.41301 1.43285 1.44987 1.47833 1.49480 1.59824 1.78958 22.24156 22.47005 22.50254 22.51391 22.55279 22.58680 22.59644 22.61819 22.62574 22.64050 22.66673 22.67168 22.68835 22.70919 22.74010 22.75842 22.77071 22.78752 22.79898 22.84082 31.36027 41.47201 41.57793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.218106 -0.227655 0.016312 -0.003643 0.027923 -0.510547 -0.519217 -0.427337 -0.426713 0.390934 0.367888 0.009612 -0.085669 0.300351 0.488789 -0.443228 -0.424340 0.217421 -0.426227 -0.482968 -0.461680 -0.490759 -0.270076 0.225993 0.230696 0.226312 0.229290 0.208071 0.215488 0.208667 0.214766 0.261776 0.256585 0.308130 0.241963 0.249612 0.288561 0.233027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.218106 -0.227655 0.016312 -0.003643 0.027923 -0.053858 -0.063614 -0.003778 -0.003280 0.390934 0.367888 0.009612 -0.085669 0.300351 0.488789 -0.181452 -0.167755 0.217421 -0.118097 -0.241005 -0.212069 -0.202198 -0.037050 0.00000 3.17905729e+00 3.30062240e-01 -2.31249886e-02 3.73347862e+02 4.19730569e+01 3.18605076e+02 -4.86771168e-01 -1.27163850e+00 1.00793423e+02 -19.7669 -8.3740 -3.8553 -0.0007 -0.0002 0.0004 8.4973 50.2013 59.5012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.7585 50.1893 59.4867 95.5253 120.9780 166.9328 182.6689 198.6459 239.8328 255.1967 274.4022 293.1572 314.3185 332.2484 357.9945 382.2187 404.8928 424.8428 446.1552 480.7857 486.4035 503.9587 535.8538 543.5089 563.5473 565.8091 573.6398 590.0955 596.7270 649.5007 684.2477 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