Gaussian 09 GINC-KIMIK2021 CBGUSER 000249464 EM64L-G09RevD.01 3-Feb-2018 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 286.2194999999998 0 1 AuxInfo=1/0/N:10,11,18,22,17,23,15,20,13,21,8,9,14,7,6,16,12,5,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:40OO1N2CC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s7;s6s8;s4;s4;s7;s6;s12;s9;s3s14;s13;s15s17;s1s2s12;s14;s16;s20;s21s22;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28437.inp" -scrdir="/scratch/" chk=000249464.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 000249464 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 1 1 2 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 21 22 22 23 19 40 19 5 16 5 6 10 11 7 9 13 8 12 9 24 25 15 26 27 28 29 30 31 14 19 17 32 16 20 18 33 21 18 34 35 22 36 23 37 23 38 39 1.3828 0.9965 1.2091 1.325 1.391 1.5401 1.5262 1.5417 1.5375 1.4546 1.4062 1.4029 1.4951 1.3808 1.5015 1.1194 1.1149 1.4031 1.097 1.0958 1.095 1.1 1.0964 1.0946 1.4399 1.4838 1.3965 1.091 1.4227 1.4277 1.3956 1.0885 1.4323 1.3979 1.0883 1.0885 1.3739 1.0941 1.372 1.0912 1.4247 1.0902 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 5 6 6 10 3 3 4 4 4 9 5 5 8 7 7 7 9 9 24 6 6 8 4 4 4 26 26 27 4 4 4 29 29 30 7 7 14 6 6 17 12 12 16 9 9 18 3 3 14 13 13 18 15 15 17 1 1 2 14 14 22 16 16 23 20 20 23 21 21 22 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 40 16 6 10 11 10 11 11 4 7 7 9 13 13 8 12 12 9 24 25 24 25 25 8 15 15 26 27 28 27 28 28 29 30 31 30 31 31 14 19 19 17 32 32 16 20 20 18 33 33 14 21 21 18 34 34 17 35 35 2 12 12 22 36 36 23 37 37 23 38 38 22 39 39 112.0488 119.7588 110.7251 107.1463 109.5929 108.3454 110.885 110.0661 117.5457 122.0897 120.3093 120.515 120.7113 118.7313 118.6607 118.5444 122.7832 113.5098 108.5535 111.0119 109.3102 110.2511 103.7211 120.7534 120.3073 118.9266 111.0866 110.9913 111.8569 107.5331 107.7771 107.3966 111.2234 111.2894 111.9142 106.6829 107.1736 108.314 120.3836 122.2351 117.3811 120.9208 119.9612 119.1179 117.1376 124.4398 118.4225 120.2746 120.0447 119.6806 122.06 117.7152 120.2246 120.0041 119.9203 120.0756 119.7521 120.0683 120.1796 118.3413 111.404 130.2495 120.4348 119.201 120.3542 119.6727 118.2531 122.074 120.8604 120.4735 118.6657 120.3785 120.8037 118.8173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 16 16 5 5 6 6 10 10 11 11 5 5 10 10 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 3 3 4 4 4 4 13 13 4 4 9 9 5 5 5 12 12 12 5 5 8 8 7 7 24 24 25 25 6 6 8 8 7 7 19 19 7 7 14 14 6 6 32 32 12 12 20 20 12 12 16 16 9 9 33 33 3 3 14 14 13 13 34 34 14 14 36 36 16 16 37 37 20 20 38 38 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 19 19 5 5 16 16 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 15 15 15 15 14 14 14 14 19 19 19 19 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 2 12 4 7 14 21 3 7 3 7 3 7 9 13 9 13 9 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 12 8 12 8 15 8 15 17 32 17 32 9 24 25 9 24 25 14 19 14 19 6 15 6 15 6 15 18 33 18 33 16 20 16 20 1 2 1 2 18 34 18 34 3 21 3 21 22 36 22 36 17 35 17 35 23 37 23 37 15 35 15 35 23 38 23 38 22 39 22 39 21 39 21 39 1.7825 -177.4669 178.5613 1.2618 -0.3136 179.545 151.9995 -30.6506 -90.0369 87.313 29.366 -153.2841 30.2656 -152.132 -86.9638 90.6387 152.1442 -30.2533 60.6848 -179.7259 -59.7956 -179.8114 -60.2222 59.7082 -58.4134 61.1758 -178.8939 -56.2627 62.5431 -176.1071 -178.8012 -59.9954 61.3545 61.3293 -179.8649 -58.515 178.0812 -0.7065 0.8547 -177.933 0.1172 178.8067 -177.5321 1.1574 -178.6417 1.2459 -0.9972 178.8904 30.3557 -91.4063 155.2068 -150.9111 87.3269 -26.06 -0.8048 179.3858 -179.5395 0.6511 -31.5176 149.775 89.8216 -88.8858 -156.777 24.5156 -0.581 179.4835 178.1323 -1.8032 1.66 -178.4139 -178.5215 1.4046 -40.8368 140.0287 139.3483 -39.7862 0.2513 -179.7339 -179.6373 0.3776 -1.132 179.0129 178.9374 -0.9178 -179.161 1.9927 0.7642 -178.0821 -0.1814 179.8943 179.7543 -0.17 -179.4397 0.4154 0.4216 -179.7233 0.347 -179.7288 -179.6679 0.2562 -0.1125 -179.8563 178.7204 -1.0233 0.2467 179.9965 -179.6026 0.1472 -0.4073 179.838 179.341 -0.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13189 LenP2D= 42584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00257 0.00359 0.00971 0.01038 0.01139 0.01324 0.01449 0.01523 0.01650 0.01679 0.01710 0.01745 0.01863 0.01935 0.01945 0.01959 0.02078 0.02081 0.02090 0.02096 0.02102 0.02125 0.02129 0.02143 0.02165 0.02222 0.02280 0.04019 0.05062 0.05391 0.05414 0.05630 0.05638 0.05755 0.06046 0.06732 0.07995 0.10232 0.10993 0.13462 0.14759 0.15654 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16014 0.16064 0.16195 0.16275 0.17160 0.21816 0.22000 0.22143 0.22572 0.22815 0.23130 0.23697 0.24589 0.24745 0.25019 0.25230 0.25380 0.26173 0.27754 0.28583 0.28654 0.30562 0.31250 0.31590 0.32053 0.32157 0.33443 0.33777 0.34031 0.34108 0.34167 0.34246 0.34334 0.34463 0.34669 0.34784 0.34800 0.34866 0.34940 0.34999 0.35010 0.35200 0.37332 0.38133 0.38993 0.40257 0.40539 0.41242 0.41641 0.42843 0.44424 0.45732 0.45881 0.46466 0.46871 0.48338 0.48440 0.49463 0.49948 0.56285 0.58104 0.93993 RFO step: Lambda=-5.86844877D-07. 1 2 0.00129756 0.00000073 0.00000086 0.00000070 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 R43 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 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 2.65734 1.88381 2.36907 2.53918 2.61633 2.92154 2.91321 2.96899 2.92383 2.73804 2.68483 2.67766 2.87228 2.66353 2.87350 2.09822 2.08187 2.67341 2.08776 2.08745 2.08691 2.07969 2.08689 2.08752 2.73821 2.82993 2.66915 2.06702 2.73584 2.71027 2.66760 2.07320 2.70403 2.66989 2.07069 2.07030 2.64117 2.06450 2.63684 2.06752 2.70265 2.07021 2.06992 1.89101 2.08579 1.91239 1.86976 1.93086 1.89785 1.96394 1.88618 2.04623 2.14261 2.09301 2.07911 2.13210 2.07139 2.05915 2.06452 2.15936 1.96938 1.89221 1.93502 1.91789 1.91517 1.82878 2.09695 2.09497 2.09126 1.91588 1.91399 1.96056 1.89866 1.89038 1.88311 1.91446 1.94387 1.93251 1.87613 1.89556 1.89983 2.09759 2.12259 2.06299 2.11452 2.09158 2.07707 2.03702 2.18020 2.06579 2.10964 2.08236 2.09119 2.13830 2.05115 2.09373 2.09300 2.09223 2.09793 2.08276 2.09847 2.10190 2.10507 1.96442 2.21305 2.10262 2.08828 2.09198 2.10127 2.04860 2.13332 2.11087 2.08629 2.08600 2.09208 2.10029 2.09082 -0.01504 -3.12075 3.10015 0.01420 -0.00900 3.13728 2.53080 -0.66478 -1.69643 1.39117 0.35557 -2.84001 0.63705 -2.54194 -1.40128 1.70291 2.79294 -0.38605 1.07629 -3.12190 -1.02805 -3.14147 -1.05647 1.03738 -1.00473 1.08027 -3.10907 -0.89205 1.18275 -2.98385 -3.03761 -0.96282 1.15377 1.14985 -3.05854 -0.94195 -3.11804 0.00571 0.08064 -3.07879 -0.03124 3.10597 -3.13674 0.00047 -3.09519 0.05130 0.00917 -3.12753 0.54805 -1.58045 2.70431 -2.57465 1.58004 -0.41839 -0.03068 3.11646 3.09197 -0.04408 -0.58266 2.56331 1.53131 -1.60591 -2.74986 0.39610 -0.01129 3.12749 3.12593 -0.01847 0.03486 -3.12720 -3.11209 0.00903 -0.76134 2.41883 2.38570 -0.71733 -0.00807 3.14085 3.12866 -0.00560 -0.01523 3.12156 -3.13776 -0.00096 -3.11811 0.05020 0.00271 -3.11216 0.01242 -3.13936 -3.12635 0.00505 3.13605 -0.00526 -0.00098 3.14089 -0.00277 -3.13415 3.13148 0.00009 -0.00255 -3.13767 3.11227 -0.02285 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0.00021 0.00002 0.00029 0.00009 0.00026 -0.00039 -0.00022 -0.00060 -0.00043 -0.00015 -0.00021 -0.00061 -0.00005 -0.00011 -0.00051 0.00010 0.00004 -0.00036 -0.00064 -0.00043 -0.00035 -0.00008 0.00013 0.00021 -0.00035 -0.00015 -0.00007 -0.00012 -0.00003 -0.00040 -0.00031 0.00038 0.00047 0.00020 0.00029 -0.00026 -0.00014 -0.00009 0.00003 0.00093 0.00127 0.00110 0.00085 0.00118 0.00101 -0.00005 -0.00082 0.00004 -0.00074 -0.00099 -0.00108 -0.00110 -0.00119 -0.00121 -0.00130 -0.00028 -0.00027 -0.00019 -0.00018 0.00000 -0.00001 0.00075 0.00074 0.00194 0.00203 0.00118 0.00127 -0.00014 -0.00022 -0.00026 -0.00034 0.00013 0.00007 0.00014 0.00008 -0.00019 0.00016 -0.00020 0.00015 0.00005 -0.00001 0.00004 -0.00002 -0.00010 0.00010 -0.00004 0.00016 0.00016 0.00022 0.00024 0.00030 0.00029 0.00014 -0.00007 -0.00021 0.00012 0.00000 -0.00009 -0.00020 -0.00024 -0.00013 -0.00010 0.00001 0.00030 0.00005 0.00013 -0.00012 0.00018 -0.00002 0.00034 -0.00026 0.00001 0.00000 0.00011 -0.00004 -0.00006 -0.00017 -0.00003 0.00002 -0.00003 -0.00003 0.00008 0.00007 0.00006 0.00008 -0.00002 -0.00001 0.00019 0.00016 0.00005 0.00001 -0.00001 -0.00006 -0.00001 0.00005 -0.00010 0.00001 0.00003 0.00001 0.00010 -0.00004 0.00010 0.00000 -0.00005 0.00003 0.00000 -0.00021 -0.00017 -0.00023 0.00027 -0.00068 0.00021 0.00037 0.00007 -0.00030 0.00018 0.00014 -0.00028 0.00041 -0.00013 -0.00029 -0.00001 0.00030 -0.00018 -0.00001 0.00009 -0.00013 0.00019 0.00005 0.00001 0.00010 -0.00011 0.00020 -0.00014 0.00005 -0.00006 0.00009 -0.00015 0.00017 -0.00003 -0.00014 0.00004 -0.00031 0.00027 -0.00003 -0.00026 0.00029 0.00003 0.00023 -0.00025 -0.00002 0.00011 -0.00010 0.00002 -0.00005 0.00003 0.00005 -0.00020 0.00016 0.00009 -0.00011 0.00002 -0.00010 0.00001 0.00009 -0.00006 -0.00010 0.00016 -0.00006 0.00005 0.00001 0.00000 -0.00018 0.00019 0.00018 -0.00012 -0.00006 -0.00017 0.00015 0.00002 -0.00043 -0.00027 0.00059 0.00004 -0.00011 -0.00001 -0.00101 -0.00047 -0.00073 -0.00019 -0.00085 -0.00031 0.00030 0.00038 -0.00001 0.00006 -0.00048 -0.00040 -0.00155 -0.00158 -0.00184 -0.00156 -0.00159 -0.00185 -0.00094 -0.00097 -0.00122 0.00070 0.00085 0.00107 0.00124 0.00138 0.00160 0.00069 0.00084 0.00106 0.00034 0.00008 -0.00021 -0.00047 0.00036 0.00029 0.00028 0.00021 -0.00010 0.00000 -0.00003 0.00007 0.00096 0.00125 0.00115 0.00124 0.00153 0.00143 -0.00013 -0.00038 -0.00041 -0.00066 -0.00107 -0.00100 -0.00130 -0.00123 -0.00120 -0.00113 -0.00022 -0.00018 -0.00029 -0.00025 0.00005 0.00002 0.00030 0.00027 0.00190 0.00207 0.00165 0.00183 -0.00014 -0.00010 -0.00024 -0.00020 0.00007 -0.00003 0.00010 -0.00001 -0.00004 0.00014 -0.00007 0.00011 0.00005 -0.00012 0.00001 -0.00016 -0.00005 0.00003 0.00005 0.00012 0.00013 0.00030 0.00009 0.00026 0.00011 0.00008 -0.00007 -0.00010 -0.00002 -0.00011 -0.00009 -0.00019 -0.00007 0.00003 -0.00003 0.00006 2.65763 1.88386 2.36920 2.53906 2.61651 2.92153 2.91355 2.96873 2.92384 2.73804 2.68495 2.67763 2.87222 2.66336 2.87346 2.09825 2.08184 2.67337 2.08783 2.08752 2.08697 2.07977 2.08687 2.08751 2.73841 2.83009 2.66920 2.06703 2.73583 2.71022 2.66759 2.07325 2.70393 2.66991 2.07072 2.07031 2.64127 2.06446 2.63693 2.06752 2.70260 2.07024 2.06992 1.89081 2.08562 1.91215 1.87003 1.93018 1.89806 1.96432 1.88625 2.04593 2.14279 2.09315 2.07883 2.13251 2.07126 2.05886 2.06451 2.15966 1.96920 1.89220 1.93512 1.91776 1.91536 1.82883 2.09696 2.09507 2.09116 1.91609 1.91386 1.96061 1.89860 1.89047 1.88295 1.91463 1.94385 1.93237 1.87617 1.89525 1.90009 2.09756 2.12234 2.06327 2.11455 2.09181 2.07682 2.03700 2.18032 2.06570 2.10965 2.08231 2.09122 2.13834 2.05095 2.09389 2.09308 2.09213 2.09795 2.08267 2.09848 2.10199 2.10501 1.96432 2.21321 2.10256 2.08833 2.09199 2.10127 2.04841 2.13350 2.11105 2.08617 2.08594 2.09191 2.10044 2.09084 -0.01547 -3.12102 3.10074 0.01424 -0.00912 3.13726 2.52979 -0.66525 -1.69716 1.39099 0.35472 -2.84032 0.63736 -2.54156 -1.40130 1.70298 2.79246 -0.38645 1.07474 -3.12348 -1.02989 3.14016 -1.05806 1.03553 -1.00566 1.07930 -3.11029 -0.89134 1.18360 -2.98278 -3.03638 -0.96144 1.15538 1.15055 -3.05770 -0.94089 -3.11770 0.00579 0.08043 -3.07927 -0.03087 3.10626 -3.13647 0.00067 -3.09529 0.05130 0.00914 -3.12746 0.54901 -1.57919 2.70546 -2.57341 1.58157 -0.41696 -0.03081 3.11608 3.09156 -0.04474 -0.58373 2.56231 1.53001 -1.60714 -2.75107 0.39497 -0.01151 3.12731 3.12564 -0.01872 0.03491 -3.12717 -3.11180 0.00930 -0.75944 2.42090 2.38735 -0.71550 -0.00821 3.14075 3.12842 -0.00580 -0.01516 3.12153 -3.13766 -0.00097 -3.11816 0.05034 0.00263 -3.11205 0.01247 -3.13948 -3.12634 0.00490 3.13601 -0.00523 -0.00093 3.14102 -0.00264 -3.13385 3.13156 0.00035 -0.00244 -3.13759 3.11219 -0.02296 0.00119 3.14152 -3.14077 -0.00044 0.00049 -3.13985 3.13565 -0.00470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000037 0.005049 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.481220e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 21 22 22 23 19 40 19 5 16 5 6 10 11 7 9 13 8 12 9 24 25 15 26 27 28 29 30 31 14 19 17 32 16 20 18 33 21 18 34 35 22 36 23 37 23 38 39 1.4062 0.9969 1.2537 1.3437 1.3845 1.546 1.5416 1.5711 1.5472 1.4489 1.4208 1.417 1.5199 1.4095 1.5206 1.1103 1.1017 1.4147 1.1048 1.1046 1.1043 1.1005 1.1043 1.1047 1.449 1.4975 1.4125 1.0938 1.4477 1.4342 1.4116 1.0971 1.4309 1.4128 1.0958 1.0956 1.3976 1.0925 1.3954 1.0941 1.4302 1.0955 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A68 A69 A70 A71 A72 A73 A74 19 5 5 5 5 6 6 10 3 3 4 4 4 9 5 5 8 7 7 7 9 9 24 6 6 8 4 4 4 26 26 27 4 4 4 29 29 30 7 7 14 6 6 17 12 12 16 9 9 18 3 3 14 13 13 18 15 15 17 1 1 2 14 14 22 16 16 23 20 20 23 21 21 22 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 40 16 6 10 11 10 11 11 4 7 7 9 13 13 8 12 12 9 24 25 24 25 25 8 15 15 26 27 28 27 28 28 29 30 31 30 31 31 14 19 19 17 32 32 16 20 20 18 33 33 14 21 21 18 34 34 17 35 35 2 12 12 22 36 36 23 37 37 23 38 38 22 39 39 108.3471 119.5072 109.5716 107.1293 110.6302 108.7387 112.5257 108.07 117.2404 122.7623 119.9208 119.1243 122.1602 118.6817 117.9809 118.2882 123.7224 112.8371 108.4154 110.8687 109.8871 109.731 104.7815 120.1462 120.0328 119.8206 109.7721 109.6637 112.3317 108.7851 108.3109 107.8941 109.6905 111.3757 110.7246 107.4941 108.6077 108.8522 120.1832 121.6156 118.2005 121.1534 119.8387 119.0074 116.7124 124.9165 118.3611 120.8733 119.3102 119.8163 122.5154 117.5223 119.9618 119.92 119.8762 120.2025 119.3336 120.2336 120.4302 120.6118 112.5532 126.7984 120.4713 119.6494 119.8616 120.3941 117.3759 122.23 120.9442 119.5357 119.519 119.8673 120.3378 119.7949 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 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 40 40 16 16 5 5 6 6 10 10 11 11 5 5 10 10 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 3 3 4 4 4 4 13 13 4 4 9 9 5 5 5 12 12 12 5 5 8 8 7 7 24 24 25 25 6 6 8 8 7 7 19 19 7 7 14 14 6 6 32 32 12 12 20 20 12 12 16 16 9 9 33 33 3 3 14 14 13 13 34 34 14 14 36 36 16 16 37 37 20 20 38 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 19 19 5 5 16 16 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 15 15 15 15 14 14 14 14 19 19 19 19 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 2 12 4 7 14 21 3 7 3 7 3 7 9 13 9 13 9 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 12 8 12 8 15 8 15 17 32 17 32 9 24 25 9 24 25 14 19 14 19 6 15 6 15 6 15 18 33 18 33 16 20 16 20 1 2 1 2 18 34 18 34 3 21 3 21 22 36 22 36 17 35 17 35 23 37 23 37 15 35 15 35 23 38 23 38 22 39 22 39 21 39 21 -0.8616 -178.8056 177.6253 0.8138 -0.5157 179.7528 145.0042 -38.0893 -97.1982 79.7083 20.3728 -162.7208 36.5005 -145.6422 -80.2876 97.5697 160.0238 -22.1189 61.667 -178.8715 -58.9027 180.0072 -60.5313 59.4375 -57.5668 61.8947 -178.1365 -51.1106 67.7665 -170.9619 -174.0425 -55.1654 66.1062 65.8817 -175.2412 -53.9696 -178.6505 0.3271 4.6204 -176.402 -1.7897 177.9592 -179.7221 0.0268 -177.3411 2.9395 0.5253 -179.1941 31.401 -90.5529 154.9456 -147.5166 90.5295 -23.972 -1.7579 178.56 177.1566 -2.5255 -33.3837 146.8668 87.7374 -92.0121 -157.5556 22.695 -0.6471 179.1921 179.1027 -1.0582 1.9973 -179.1752 -178.3099 0.5176 -43.6214 138.5885 136.6904 -41.0997 -0.4626 179.9572 179.2591 -0.3211 -0.8727 178.8524 -179.7801 -0.055 -178.6547 2.8763 0.1551 -178.3139 0.7115 -179.8721 -179.1268 0.2895 179.6826 -0.3014 -0.0561 179.96 -0.1585 -179.5736 179.4204 0.0052 -0.1461 -179.7751 178.3197 -1.3094 0.069 180.0025 -179.9479 -0.0144 0.0321 -179.9018 179.6612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 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4.556803 4.629819 7.070957 3.466139 8.054742 2.164317 8.332427 8.773997 5.963506 3.937287 1.094083 3.454303 2.184580 6.733904 6.943160 4.995589 6.412241 6.093384 3.766824 4.542594 5.513634 6.970546 8.649650 9.102415 9.812723 5.029489 0.000000 6.166962 4.732496 5.310216 7.624988 6.122869 8.506487 5.920133 7.284986 8.359788 8.216970 8.031461 4.710179 9.717038 3.448925 9.449536 3.927013 10.673458 10.556096 5.026216 2.159432 3.432380 1.095507 2.188489 7.703494 7.348160 7.846863 9.296095 8.198555 7.542092 7.974843 9.108189 10.041066 9.557822 11.626530 11.432066 2.481753 4.358842 0.000000 7.415257 6.395181 4.571527 7.037111 5.773193 8.183426 6.176187 7.690566 8.462220 7.658638 6.972925 5.401859 9.226286 3.955611 9.699031 3.448676 10.377275 10.595929 6.307207 3.445627 2.165825 2.191356 1.095354 8.130409 8.073196 7.099786 8.630718 7.962461 6.254683 6.892822 7.981196 9.276009 10.081225 11.216946 11.573894 4.342746 2.532186 2.514232 0.000000 0.996870 2.362159 6.002913 6.296602 5.286715 6.227295 3.880329 3.686620 5.108248 6.418460 7.717368 3.269358 7.510935 4.379749 5.589456 5.639433 7.847197 6.997609 1.963071 4.685359 6.832187 6.046544 7.005048 3.604983 3.032292 6.774322 7.301244 5.601212 7.942953 7.988444 8.491622 8.403319 5.062372 8.924599 7.559052 4.113842 7.759242 6.543094 8.048353 0.000000 0.4488108 0.1931013 0.1489974 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13168 LenP2D= 42424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.89D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.869302378500 -975.911358571536 -0.042056193035 -976.120326325998 -0.208967754462 -975.269341514673 0.850984811325 -976.184352434649 -0.915010919975 -976.260930518339 -0.076578083690 -976.264045542827 -0.003115024488 -976.264270311328 -0.000224768502 -976.264398449435 -0.000128138107 -976.264402151042 -0.000003701607 -976.264471879695 -0.000069728653 -976.264472347590 -0.000000467895 -976.264472180683 0.000000166906 -976.264472630347 -0.000000449664 -976.264472653708 -0.000000023361 -976.264472655530 -0.000000001821 -976.264472655667 -0.000000000137 -976.264472655677 -0.000000000010 -976.264472655712 -0.000000000035 -976.264472656 19 9.723790156363e+02 -5.969340970112e+03 2.172604209330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03694821e-01 -2.81262632e-01 6.12771188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1 1 -0.015162567 -0.002766298 0.026025555 0.046901010 -0.033777258 -0.042806154 0.013778205 0.010651522 -0.003953801 0.004268743 -0.000476551 -0.006456706 -0.007647699 -0.013359194 0.002105499 0.003618412 0.002494957 -0.000386755 -0.011382921 0.011450914 0.002979853 -0.004151283 -0.013771643 0.007113047 0.002657126 -0.003782070 0.001364688 0.000602514 0.004145454 0.008112242 0.005900395 0.008168005 0.000181290 0.018607632 -0.001708130 -0.004560958 -0.002704037 0.008147605 -0.001571883 0.002721113 -0.007423491 -0.002012561 0.000369154 -0.003026806 0.000369393 -0.006951578 0.016367978 -0.000823439 -0.008554827 0.004005881 -0.002691377 -0.008570577 -0.007711497 -0.002288961 -0.033568198 0.021176905 0.027578329 -0.007429921 -0.016845292 0.004427722 -0.017617421 0.004973682 0.002608565 0.013422724 0.008467888 -0.003116997 0.017546109 -0.002488038 -0.002845803 0.001078428 0.000444903 -0.004264740 -0.002591171 0.008525444 0.001728815 0.004852355 0.003038934 0.000161973 -0.006180721 0.001912967 -0.000471239 0.000243552 -0.005741607 0.003973687 0.002002605 -0.001378465 0.001908494 -0.000418951 -0.002097009 -0.005009546 -0.004909589 0.002364699 0.001906251 -0.000878100 0.000793297 -0.001076654 0.001858841 -0.005168593 0.000822713 -0.004454365 0.001768598 -0.001802261 -0.003738982 -0.003143576 -0.001315907 0.000629155 0.001483017 -0.000525265 -0.001879548 0.001334698 0.000143443 0.002973464 -0.002265730 -0.000210902 0.002486019 0.003171689 -0.000940892 0.002274902 0.002042209 -0.004378757 0.046901010 0.010250214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.275938809189 -976.276100229023 -0.000161419834 -976.276097805314 0.000002423709 -976.276224599735 -0.000126794421 -976.276223443279 0.000001156456 -976.276225252354 -0.000001809075 -976.276225473508 -0.000000221155 -976.276225518287 -0.000000044779 -976.276225519478 -0.000000001191 -976.276225520037 -0.000000000559 -976.276225520087 -0.000000000050 -976.276225520116 -0.000000000029 -976.276225520 12 9.713913613418e+02 -5.935022385366e+03 2.156021340387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.823684 -18.780899 -14.002535 -10.053598 -9.952161 -9.948249 -9.947627 -9.941874 -9.935860 -9.927836 -9.915973 -9.915685 -9.915128 -9.914232 -9.912890 -9.912105 -9.910679 -9.904905 -9.904320 -9.904107 -9.901765 -9.889544 -9.875149 -1.030481 -0.948697 -0.877697 -0.794823 -0.781145 -0.762620 -0.737653 -0.712817 -0.682331 -0.678336 -0.662542 -0.639070 -0.619936 -0.614223 -0.584080 -0.570893 -0.551761 -0.540169 -0.527149 -0.509836 -0.485711 -0.468302 -0.457100 -0.453638 -0.427941 -0.419592 -0.414060 -0.411702 -0.403787 -0.399482 -0.397076 -0.391663 -0.385698 -0.381780 -0.367991 -0.366214 -0.360307 -0.354808 -0.346262 -0.339184 -0.329681 -0.322928 -0.320362 -0.314289 -0.313261 -0.308193 -0.293387 -0.291268 -0.284110 -0.282779 -0.278481 -0.246122 -0.230503 -0.222384 -0.217176 -0.214013 -0.205961 -0.108382 -0.060255 -0.054573 -0.036731 -0.034831 -0.013801 0.026584 0.036157 0.086463 0.089177 0.097574 0.098062 0.104621 0.115266 0.120896 0.121803 0.128170 0.129736 0.131932 0.137253 0.139433 0.150583 0.155247 0.157732 0.165647 0.168993 0.171054 0.175014 0.185749 0.188276 0.199787 0.201667 0.205732 0.209638 0.219665 0.227840 0.232583 0.234027 0.237107 0.246879 0.251750 0.253129 0.261317 0.264335 0.274456 0.280636 0.284951 0.291177 0.297137 0.299187 0.302787 0.308706 0.314628 0.324389 0.332344 0.339921 0.343139 0.344717 0.348367 0.358532 0.361159 0.363789 0.366412 0.372128 0.373699 0.378091 0.384130 0.385356 0.392559 0.400764 0.404014 0.406927 0.410294 0.416613 0.422315 0.432166 0.432447 0.439348 0.442669 0.448788 0.450406 0.467178 0.469751 0.474302 0.488490 0.499609 0.508145 0.511044 0.522544 0.530122 0.537827 0.554088 0.567230 0.570512 0.582570 0.585990 0.601999 0.606882 0.611438 0.618066 0.628452 0.630424 0.636487 0.678042 0.686667 0.691457 0.698508 0.700922 0.720587 0.724133 0.733318 0.750727 0.767035 0.788520 0.813669 0.831797 0.836726 0.843534 0.863467 0.883282 0.891318 0.916151 0.924618 0.944167 0.944683 0.958794 0.964608 0.972062 0.984475 0.995724 1.007260 1.013023 1.032819 1.048604 1.071493 1.099741 1.124788 1.131986 1.137486 1.142730 1.147945 1.151341 1.158324 1.176934 1.195176 1.206977 1.221251 1.244032 1.245462 1.261791 1.309939 1.312326 1.322358 1.343624 1.446479 1.463660 1.485501 1.506716 1.539657 1.578024 1.713502 22.278717 22.388944 22.474933 22.513126 22.552408 22.570168 22.584127 22.601464 22.609463 22.647813 22.650521 22.673633 22.683596 22.696435 22.705068 22.723861 22.756976 22.770600 22.800084 22.810589 31.575759 41.435343 41.536521 29.116023 29.116773 22.044453 15.955771 15.953387 15.952685 15.952924 15.953265 15.952850 15.957964 15.955386 15.955554 15.953896 15.954558 15.953817 15.953898 15.953883 15.955358 15.954525 15.955793 15.954150 15.956155 15.955758 2.503627 2.854829 1.791292 1.449236 1.611457 1.583967 1.462073 1.519059 1.690609 1.650724 1.599855 1.724685 1.556533 1.382984 1.551007 1.586503 1.538009 1.633933 1.463203 1.527385 1.295505 1.502227 1.496815 1.173894 2.107793 1.231585 1.478870 1.410742 1.357596 1.513081 1.252696 1.220638 1.236761 1.261962 1.268132 1.296570 1.621541 1.148295 1.859080 1.149837 1.406452 1.220599 1.388548 1.359658 1.065273 1.118469 1.430632 1.751738 1.443219 1.809928 1.474451 2.401084 1.256879 1.174195 1.308631 1.305554 1.846951 1.827450 1.841243 1.527184 1.393599 1.458111 1.805739 1.684510 1.642794 1.143565 1.532533 1.267785 1.245010 1.281825 2.125092 1.565768 1.510261 1.251654 1.236342 1.152881 1.230964 1.225833 1.304870 1.639776 1.193071 1.542902 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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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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|39 H 1S|2S|40 H 1S|2S 1.13239 0.85935 0.95440 0.90015 1.23371 1.07559 1.13024 0.47021 0.29221 0.36693 1.13254 0.85914 0.97550 0.87159 1.03908 1.18701 1.14600 0.31876 0.33696 0.36578 1.15973 0.83024 0.88327 0.77773 0.93155 1.15844 0.84200 -0.11248 0.27899 0.25477 1.17434 0.81376 0.71732 0.61648 0.85132 0.87461 0.85939 0.10084 -0.02657 -0.02907 1.17443 0.81372 0.76146 0.44542 0.89706 0.89117 0.75860 -0.01691 0.17253 0.22345 1.17439 0.81377 0.75038 0.45341 0.88275 0.90372 0.79518 -0.03879 -0.17855 0.13359 1.17438 0.81369 0.75222 0.44096 0.91202 0.90564 0.75906 -0.15614 -0.04759 0.16229 1.17418 0.81406 0.71617 0.74762 0.86259 0.92270 0.92508 0.12832 0.21444 0.22292 1.17436 0.81382 0.75018 0.42464 0.87877 0.91811 0.79439 -0.01598 -0.22122 0.12273 1.17428 0.81421 0.72478 0.72004 0.92898 0.92313 0.84180 0.23226 0.23469 0.12868 1.17423 0.81423 0.72387 0.72513 0.93384 0.86806 0.91015 0.21637 0.18120 0.22247 1.17430 0.81377 0.74711 0.48581 0.92984 0.86855 0.81670 -0.10238 -0.05313 0.20582 1.17437 0.81399 0.75121 0.55741 0.88745 0.94278 0.78965 0.04977 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0.51616 0.25557 0.51199 0.21461 0.51259 0.22161 0.51551 0.25353 0.51530 0.25074 0.47163 0.14463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 H H -0.415168 -0.232347 -0.004232 0.047571 -0.120924 0.310147 0.283465 -0.728074 0.360191 -0.722829 -0.769553 0.113612 -0.388049 0.273096 -0.446303 -0.113436 -0.262028 -0.245312 0.041122 -0.363128 -0.328150 -0.257472 -0.232554 0.256880 0.242194 0.233806 0.228249 0.226055 0.255419 0.226866 0.202629 0.246682 0.239242 0.226202 0.228270 0.273398 0.265800 0.230968 0.233959 0.383736 0.00000 -2.12862044e-01 -2.17091625e-01 6.17276647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5410 -0.5518 1.5690 1.7490 -120.8161 -124.4982 -136.1100 4.2864 1.9763 -7.7431 6.3253 2.6432 -8.9685 4.2864 1.9763 -7.7431 46.4603 -40.4131 22.8161 -16.1082 18.5782 -31.6858 0.8324 -10.0738 32.6405 -18.8743 -6016.7842 -2344.2666 -695.7866 152.8966 73.1561 133.3805 -18.3747 24.8192 124.7627 -1455.3674 -1258.8744 -489.1266 -10.4523 49.4222 -2.2554 0 -976.2762255 4.509E-9 5.014E-5 4.7027021,1.9651846,-6.6678867,3.1868009,1.4693654,-5.7568146 C01 [X(C20H17N1O2)] -0.212862 -0.2170916 0.6172766 @ -0.000103276 -0.000005418 0.000143234 0.000095786 -0.000123009 -0.000054554 -0.000144667 0.000126133 0.000011658 -0.000044514 0.000034352 0.000145949 0.000047965 -0.000055304 0.000009695 -0.000061695 0.000007627 -0.000044899 0.000090951 -0.000098315 0.000028807 -0.000010221 -0.000017440 -0.000037716 0.000018249 0.000003704 -0.000006441 0.000069282 -0.000004799 -0.000093365 0.000113549 -0.000000292 -0.000092183 -0.000085702 0.000098116 -0.000016102 0.000018462 -0.000038769 0.000037558 0.000058655 0.000004214 -0.000031826 -0.000009555 0.000026383 -0.000011872 0.000091660 -0.000036372 -0.000032128 0.000019558 0.000005068 0.000009944 -0.000015910 -0.000029728 0.000019173 -0.000065978 0.000120704 -0.000074619 -0.000041106 -0.000053858 0.000019324 -0.000068423 0.000002586 0.000013176 -0.000045398 0.000101225 -0.000014393 0.000090151 -0.000017740 -0.000014179 -0.000005753 0.000029602 0.000013070 0.000015374 -0.000008351 0.000013092 0.000012103 0.000011547 0.000017142 -0.000024454 0.000005580 0.000004126 -0.000020428 -0.000031238 0.000008851 0.000007236 0.000035243 0.000020899 -0.000007954 -0.000024335 0.000016268 0.000039112 0.000010768 0.000051897 -0.000041392 -0.000017222 -0.000024588 0.000015730 -0.000019896 0.000001589 -0.000009760 0.000015205 0.000012816 0.000006451 -0.000005449 -0.000004437 0.000004942 0.000017657 -0.000019392 -0.000032555 -0.000001873 0.000010999 0.000007494 -0.000012771 -0.000006585 -0.000001767 -0.000006786 -0.000007465 0.000017796 -0.000046747 -0.000022521 286.2194999999998 AuxInfo=1/0/N:10,11,18,22,17,23,15,20,13,21,8,9,14,7,6,16,12,5,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:40OO1N2CC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s7;s6s8;s4;s4;s7;s6;s12;s9;s3s14;s13;s15s17;s1s2s12;s14;s16;s20;s21s22;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000249464 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:10,11,18,22,17,23,15,20,13,21,8,9,14,7,6,16,12,5,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:40OO1N2CC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s7;s6s8;s4;s4;s7;s6;s12;s9;s3s14;s13;s15s17;s1s2s12;s14;s16;s20;s21s22;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29102.inp" -scrdir="/scratch/" chk=000249464-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 000249464 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000098 0.082008 0.027376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.3334590252 264 620 264 80 80 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 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3.158613 4.809302 3.089734 4.316035 4.385776 3.075060 4.809349 4.837228 4.338032 3.402369 5.577086 6.213001 6.788381 7.067516 0.000000 2.413191 3.558320 4.584938 3.979095 3.435518 3.425097 2.171850 1.101680 2.158009 4.472891 5.412896 2.736981 4.579111 4.157600 2.640594 4.869549 4.829768 4.040061 2.654933 5.198675 6.286281 6.510878 6.983228 1.752344 0.000000 5.802288 7.033499 3.135140 2.205297 2.750757 3.493107 3.661868 4.122335 4.236384 1.104793 2.735624 4.646663 4.408949 4.927971 5.543371 4.225014 5.676287 6.159379 5.854606 6.218359 5.090791 6.801063 6.318884 3.868476 5.199906 0.000000 6.377036 7.789602 4.270304 2.203777 3.476955 2.768280 4.235636 4.108405 3.658330 1.104632 2.770147 5.514084 3.269055 6.108310 4.689360 5.519080 4.392210 5.000293 6.590283 7.497191 6.523922 8.226796 7.805335 3.846627 5.179874 1.796318 0.000000 4.689531 6.296020 3.761436 2.237530 2.765978 2.799693 3.003060 2.832618 3.030112 1.104346 3.509238 4.162464 3.890321 4.951681 4.213401 4.725572 4.868021 5.004685 5.055892 6.280108 5.914689 7.179959 7.029159 2.309165 3.866149 1.790748 1.785900 0.000000 6.953111 7.469091 2.436078 2.180024 2.711044 3.511357 4.151727 4.964052 4.683358 2.797416 1.100525 5.049940 4.030410 4.914694 5.931541 3.728004 5.436007 6.254487 6.508696 6.178081 4.237075 6.465681 5.631509 5.271223 5.967243 2.554339 3.190058 3.801822 0.000000 7.050852 7.347792 2.957890 2.204312 2.871802 2.804559 4.128262 4.709681 4.038488 3.505587 1.104332 5.131409 2.960846 5.191209 5.046087 4.201965 4.243630 5.142271 6.502129 6.487011 4.871862 6.906477 6.209234 5.310520 5.576564 3.781730 3.766906 4.392485 1.778029 0.000000 7.526669 8.305229 3.821965 2.196327 3.504019 2.880594 4.752726 5.047824 4.276939 2.714007 1.104667 5.949776 2.824781 6.175290 5.267850 5.199862 4.182000 5.240512 7.281797 7.543894 5.913462 8.016692 7.302595 5.314645 6.065876 2.996603 2.499508 3.758514 1.790889 1.796725 0.000000 7.539954 8.330522 4.911152 2.805075 4.151137 2.178654 4.962292 4.724728 3.435794 3.623414 2.567507 6.285505 1.093818 6.860469 3.902608 6.209975 2.165605 3.430297 7.378739 8.261480 7.165433 8.964004 8.482953 5.155828 5.544936 4.413230 3.268657 4.305050 3.637302 2.560499 2.147653 0.000000 4.665045 5.701012 6.161247 4.727571 4.887797 3.445571 4.098376 2.732187 2.173610 5.274583 5.975134 4.990682 3.905942 6.319555 1.097089 6.772648 3.433118 2.176325 4.989883 7.435419 8.167725 8.689305 9.020306 3.185680 2.397934 6.277840 5.542162 4.803012 6.841435 6.016868 6.303828 4.999591 0.000000 8.241239 9.063249 6.882001 4.765249 5.890684 3.452635 6.207044 5.446050 3.925541 5.490994 4.961850 7.494140 2.176612 8.358283 3.434299 8.031214 1.095761 2.180468 8.234729 9.707673 9.133538 10.599238 10.345755 5.911897 5.905361 6.479688 5.083265 5.796115 6.058493 4.783914 4.626359 2.488714 4.343320 0.000000 7.098843 7.983319 7.382216 5.486408 6.179513 3.945790 5.891943 4.718992 3.449767 6.136469 6.275605 6.997877 3.441622 8.152652 2.179537 8.268890 2.182733 1.095556 7.286374 9.377496 9.559777 10.495811 10.584499 5.173951 4.729944 7.222211 6.000876 5.998698 7.331247 6.157333 6.259049 4.337100 2.508780 2.518966 0.000000 3.810167 2.283017 4.663322 6.471973 4.937405 7.046399 4.210536 5.317736 6.560819 7.035776 7.299235 2.814690 8.345002 2.191057 7.510109 3.468546 9.114285 8.745553 2.647622 1.092487 3.935905 2.160432 3.448463 5.723329 5.164162 6.937572 8.126462 6.762916 7.096350 7.313235 8.354544 8.898412 7.439465 10.140034 9.541754 0.000000 6.911912 6.470072 2.586501 4.882301 3.928317 6.158629 4.824856 6.291574 6.747971 5.553644 4.556803 4.629819 7.070957 3.466139 8.054742 2.164317 8.332427 8.773997 5.963507 3.937288 1.094082 3.454303 2.184580 6.733904 6.943160 4.995588 6.412242 6.093384 3.766824 4.542594 5.513635 6.970547 8.649651 9.102415 9.812723 5.029489 0.000000 6.166962 4.732496 5.310217 7.624988 6.122869 8.506488 5.920133 7.284987 8.359789 8.216971 8.031461 4.710179 9.717038 3.448926 9.449535 3.927014 10.673458 10.556096 5.026216 2.159432 3.432380 1.095507 2.188489 7.703495 7.348160 7.846863 9.296096 8.198555 7.542092 7.974844 9.108190 10.041067 9.557823 11.626531 11.432066 2.481753 4.358842 0.000000 7.415257 6.395181 4.571527 7.037111 5.773192 8.183426 6.176187 7.690566 8.462219 7.658638 6.972925 5.401859 9.226286 3.955610 9.699031 3.448676 10.377275 10.595928 6.307207 3.445627 2.165824 2.191356 1.095354 8.130408 8.073196 7.099785 8.630718 7.962461 6.254682 6.892822 7.981196 9.276009 10.081225 11.216946 11.573894 4.342746 2.532185 2.514233 0.000000 0.996869 2.362158 6.002912 6.296602 5.286714 6.227295 3.880328 3.686620 5.108249 6.418459 7.717368 3.269357 7.510934 4.379748 5.589455 5.639433 7.847197 6.997609 1.963071 4.685358 6.832187 6.046543 7.005047 3.604984 3.032292 6.774322 7.301244 5.601212 7.942952 7.988443 8.491622 8.403318 5.062373 8.924599 7.559051 4.113841 7.759242 6.543093 8.048353 0.000000 C20H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:10,11,18,22,17,23,15,20,13,21,8,9,14,7,6,16,12,5,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:40OO1N2CC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s7;s6s8;s4;s4;s7;s6;s12;s9;s3s14;s13;s15s17;s1s2s12;s14;s16;s20;s21s22;s8;s8;s10;s10;s10;s11;s11;s11;s13;s15;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4488108 0.1931013 0.1489974 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= 14878 NPrTT= 76779 LenC2= 13168 LenP2D= 42424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.89D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.894331057245 -976.018511184743 -0.124180127498 -976.069068743553 -0.050557558810 -975.414272040889 0.654796702664 -976.221416642531 -0.807144601642 -976.269176650769 -0.047760008238 -976.275830826654 -0.006654175885 -976.276193341205 -0.000362514551 -976.276312750484 -0.000119409279 -976.276319474467 -0.000006723983 -976.276260471913 0.000059002554 -976.276260436178 0.000000035735 -976.276260812655 -0.000000376477 -976.276261015007 -0.000000202352 -976.276261057547 -0.000000042540 -976.276261059969 -0.000000002422 -976.276261060138 -0.000000000169 -976.276261060116 0.000000000022 -976.276261060 18 9.713912812597e+02 -5.935022218062e+03 2.156021216717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134246. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 7.28D+02 1.52D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.78D+02 2.42D+00. 120 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 7.47D-01 8.85D-02. 120 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.77D-04 1.22D-03. 89 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.07D-08 2.51D-05. 14 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 9.61D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.59D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 586 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.358 13.108 242.398 5.175 1.269 129.759 593.792 10.759 514.247 30.180 2.844 234.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4636.800S Sat Feb 3 13:09:22 2018 -18.82369 -18.78091 -14.00254 -10.05360 -9.95217 -9.94825 -9.94763 -9.94186 -9.93587 -9.92783 -9.91597 -9.91568 -9.91512 -9.91423 -9.91289 -9.91211 -9.91068 -9.90491 -9.90432 -9.90411 -9.90177 -9.88954 -9.87515 -1.03049 -0.94870 -0.87770 -0.79482 -0.78115 -0.76262 -0.73766 -0.71282 -0.68233 -0.67834 -0.66254 -0.63907 -0.61994 -0.61422 -0.58408 -0.57089 -0.55176 -0.54017 -0.52715 -0.50984 -0.48572 -0.46830 -0.45710 -0.45364 -0.42795 -0.41959 -0.41406 -0.41170 -0.40379 -0.39948 -0.39708 -0.39166 -0.38570 -0.38178 -0.36799 -0.36621 -0.36031 -0.35480 -0.34627 -0.33918 -0.32968 -0.32293 -0.32036 -0.31429 -0.31326 -0.30819 -0.29339 -0.29127 -0.28411 -0.28278 -0.27848 -0.24613 -0.23050 -0.22239 -0.21717 -0.21401 -0.20596 -0.10838 -0.06026 -0.05457 -0.03673 -0.03483 -0.01380 0.02658 0.03615 0.08647 0.08918 0.09757 0.09807 0.10462 0.11527 0.12091 0.12181 0.12817 0.12973 0.13193 0.13726 0.13944 0.15058 0.15526 0.15773 0.16565 0.16900 0.17107 0.17501 0.18575 0.18827 0.19980 0.20166 0.20573 0.20964 0.21968 0.22782 0.23259 0.23403 0.23711 0.24691 0.25176 0.25314 0.26134 0.26435 0.27444 0.28062 0.28495 0.29118 0.29715 0.29919 0.30278 0.30870 0.31465 0.32438 0.33235 0.33991 0.34310 0.34471 0.34836 0.35853 0.36116 0.36381 0.36641 0.37214 0.37371 0.37809 0.38411 0.38538 0.39255 0.40077 0.40401 0.40694 0.41032 0.41662 0.42232 0.43218 0.43246 0.43935 0.44267 0.44880 0.45041 0.46718 0.46975 0.47433 0.48849 0.49963 0.50813 0.51107 0.52256 0.53013 0.53786 0.55411 0.56723 0.57052 0.58258 0.58601 0.60200 0.60689 0.61145 0.61808 0.62845 0.63043 0.63650 0.67803 0.68667 0.69146 0.69852 0.70095 0.72060 0.72412 0.73335 0.75073 0.76703 0.78854 0.81366 0.83183 0.83670 0.84353 0.86346 0.88329 0.89131 0.91615 0.92461 0.94415 0.94469 0.95878 0.96461 0.97205 0.98450 0.99573 1.00727 1.01302 1.03280 1.04861 1.07149 1.09975 1.12477 1.13198 1.13748 1.14277 1.14795 1.15134 1.15832 1.17693 1.19518 1.20697 1.22129 1.24403 1.24550 1.26182 1.30992 1.31232 1.32235 1.34363 1.44649 1.46367 1.48553 1.50673 1.53969 1.57804 1.71348 22.27872 22.38894 22.47493 22.51312 22.55241 22.57017 22.58412 22.60147 22.60946 22.64781 22.65053 22.67363 22.68359 22.69644 22.70507 22.72386 22.75698 22.77060 22.80009 22.81059 31.57576 41.43534 41.53651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 H H -0.415206 -0.232318 -0.004207 0.048047 -0.121127 0.310125 0.283433 -0.727781 0.360052 -0.723023 -0.769460 0.113668 -0.388083 0.273311 -0.446420 -0.113491 -0.262061 -0.245330 0.041098 -0.363268 -0.328187 -0.257383 -0.232638 0.256764 0.242142 0.233818 0.228243 0.226031 0.255397 0.226873 0.202604 0.246681 0.239259 0.226222 0.228281 0.273434 0.265818 0.230940 0.233987 0.383757 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 -0.031449 -0.232318 -0.004207 0.048047 -0.121127 0.310125 0.283433 -0.228874 0.360052 -0.034931 -0.084586 0.113668 -0.141403 0.273311 -0.207162 -0.113491 -0.035840 -0.017049 0.041098 -0.089834 -0.062369 -0.026444 0.001349 0.00000 2.04781106e-01 3.19953342e-01 5.73961327e-01 3.26357609e+02 1.31075105e+01 2.42398002e+02 5.17515980e+00 1.26865060e+00 1.29759052e+02 -8.1722 -4.1927 -1.9359 -0.0009 -0.0003 0.0006 29.8325 46.3667 68.3856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8089 46.3530 68.3817 79.6902 106.2639 123.8190 149.3550 181.4628 190.9170 209.4530 222.4352 266.1883 266.8227 279.5792 292.3726 311.1609 326.6850 335.3940 371.3214 376.8756 396.9734 438.2041 447.1752 478.6222 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