Gaussian 09 GINC-KIMIK2080 CBGUSER 000259314 EM64L-G09RevD.01 21-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 270.22009999999983 0 1 AuxInfo=1/0/N:17,18,11,12,22,21,20,19,16,15,14,13,8,4,10,9,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:45ONCCC3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;s5;s7;s8s9;s2;s2;s6;s7;s9;s10;s11;s12;s13;s14s19;s15;s16s21;s3;s4;s4;s8;s11;s11;s12;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4485.inp" -scrdir="/scratch/" chk=000259314.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259314 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 3 35 4 11 12 4 5 23 24 25 6 8 7 13 9 14 10 26 10 15 16 17 27 28 18 29 30 19 31 20 32 21 33 22 34 36 37 38 39 40 41 20 42 43 22 44 45 1.4423 0.9888 1.4959 1.5004 1.5014 1.5495 1.5144 1.115 1.1133 1.1089 1.4548 1.3603 1.4172 1.4213 1.458 1.4212 1.4441 1.0957 1.4139 1.421 1.421 1.5292 1.1137 1.1113 1.5292 1.1128 1.1116 1.381 1.0895 1.3805 1.0916 1.3811 1.0909 1.3806 1.0895 1.0974 1.0975 1.0949 1.0962 1.0987 1.0948 1.4129 1.0886 1.0885 1.4146 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 4 4 11 1 1 1 4 4 5 2 2 2 3 3 24 3 3 6 5 5 7 6 6 9 5 5 10 7 7 10 8 8 9 2 2 2 17 17 27 2 2 2 18 18 29 6 6 19 7 7 20 9 9 21 10 10 22 11 11 11 36 36 37 12 12 12 39 39 40 13 13 20 14 14 19 15 15 22 16 16 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 12 12 4 5 23 5 23 23 3 24 25 24 25 25 6 8 8 7 13 13 9 14 14 10 26 26 10 15 15 9 16 16 17 27 28 27 28 28 18 29 30 29 30 30 19 31 31 20 32 32 21 33 33 22 34 34 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 22 44 44 21 45 45 108.638 111.9143 111.2523 111.8019 109.3384 106.3881 106.6618 110.7409 111.8495 111.6079 107.3872 110.6786 114.076 108.2228 110.536 105.8312 119.4701 119.9705 120.5585 119.1967 121.8488 118.9543 119.9349 118.9641 121.1004 121.492 120.1053 118.3996 119.1746 122.1734 118.6515 119.6296 120.5589 119.8111 109.8044 108.3724 112.6981 109.0978 110.2442 106.5017 109.8628 108.4645 112.7073 108.9547 110.196 106.5278 120.9971 119.4579 119.5419 121.0842 118.9366 119.9791 120.8277 119.1047 120.0675 120.4076 118.9956 120.5966 112.0875 111.1268 111.0238 106.8702 107.7451 107.7708 112.0501 110.9422 111.0707 106.7952 107.8797 107.8965 120.0683 120.5828 119.3486 119.9265 120.6281 119.4449 120.2949 120.4771 119.228 120.0066 120.6607 119.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 1 1 1 5 5 5 23 23 23 1 1 4 4 23 23 3 3 8 8 3 3 6 6 5 5 13 13 5 5 7 7 6 6 14 14 6 6 9 9 5 5 26 26 7 7 15 15 7 7 10 10 8 8 9 9 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 6 6 31 31 7 7 32 32 9 9 33 33 10 10 34 34 13 13 42 42 15 15 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 4 5 23 3 24 25 3 24 25 17 27 28 17 27 28 18 29 30 18 29 30 2 24 25 2 24 25 2 24 25 6 8 6 8 6 8 7 13 7 13 10 26 10 26 9 14 9 14 19 31 19 31 10 15 10 15 20 32 20 32 9 16 9 16 8 16 8 16 21 33 21 33 22 34 22 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 22 44 22 44 21 45 21 45 14 43 14 43 16 45 16 45 -48.8393 -168.471 72.2747 -140.6297 -22.6966 96.5141 93.497 -148.5699 -29.3593 75.5061 -165.4141 -47.811 -158.922 -39.8422 77.7609 -159.0672 -40.0718 77.6285 74.9972 -166.0074 -48.3071 66.6233 -52.8924 -168.3617 -176.464 64.0203 -51.449 -51.2879 -170.8037 73.7271 -159.7885 20.5585 81.4962 -98.1568 -43.8161 136.5309 -178.3493 1.8237 1.3017 -178.5254 179.0438 -1.6136 -0.6054 178.7372 -0.9453 179.3348 178.8868 -0.8331 -179.4745 1.1722 0.6981 -178.6553 -0.0797 -179.8231 179.634 -0.1093 0.3754 -179.7588 -179.341 0.5247 -0.4476 179.8133 -179.801 0.4599 0.7837 -179.4753 -179.4639 0.2772 179.581 -0.323 -0.1637 179.9323 179.5423 -0.6004 -0.1963 179.6609 -60.3306 59.1785 179.1157 -178.9639 -59.4548 60.4824 64.416 -176.0749 -56.1378 -67.3252 51.9379 171.9417 173.9809 -66.7561 53.2478 57.4403 176.7033 -63.2928 -0.0827 -179.8894 179.2702 -0.5366 0.2431 -179.9995 -179.6213 0.1362 -0.0355 -179.9504 179.8676 -0.0473 -0.005 179.9381 -179.86 0.0831 -0.3933 179.8464 179.4159 -0.3444 0.1217 -179.8222 -179.9624 0.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13869 LenP2D= 43617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.50D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00326 0.00376 0.00407 0.00476 0.00482 0.00699 0.01385 0.01550 0.01608 0.01685 0.01737 0.01747 0.01775 0.01824 0.01969 0.01987 0.01993 0.02007 0.02017 0.02076 0.02081 0.02111 0.02121 0.02134 0.02153 0.02165 0.02221 0.02226 0.02364 0.04104 0.04440 0.04671 0.05173 0.05340 0.05393 0.05431 0.05481 0.05590 0.05636 0.05648 0.06232 0.07834 0.08812 0.09274 0.09409 0.12568 0.12756 0.12895 0.13824 0.15510 0.15799 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16047 0.16065 0.16168 0.18158 0.18530 0.19063 0.20027 0.21957 0.21995 0.22154 0.22543 0.22671 0.23384 0.23667 0.24394 0.24547 0.24928 0.24969 0.25095 0.27867 0.29399 0.29710 0.29743 0.31234 0.31569 0.32093 0.32275 0.32295 0.32331 0.32446 0.32660 0.32697 0.33137 0.33849 0.33949 0.34015 0.34032 0.34245 0.34272 0.34300 0.34643 0.34738 0.34869 0.34938 0.34955 0.34975 0.34983 0.34986 0.35773 0.36597 0.37000 0.37679 0.38374 0.39439 0.39946 0.40330 0.40687 0.42037 0.42312 0.43016 0.43756 0.45987 0.47237 0.47265 0.48479 0.48650 0.51204 RFO step: Lambda=-1.92138467D-07. 1 2 3 0.00149771 0.00000157 0.00000000 0.00000109 0.00000009 0.00000009 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 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75702 1.92072 2.81650 2.82270 2.82321 2.96882 2.87951 2.10452 2.08486 2.09890 2.75754 2.61403 2.73428 2.70762 2.77058 2.70093 2.72510 2.06841 2.72346 2.70103 2.70209 2.90991 2.08755 2.10859 2.90944 2.09024 2.10989 2.64529 2.06834 2.64669 2.06738 2.64944 2.06795 2.64456 2.07172 2.08717 2.08647 2.08932 2.08788 2.08659 2.08921 2.68751 2.07043 2.07016 2.69250 2.07057 2.07014 1.77532 1.98065 1.96338 1.98400 1.85842 1.93163 1.90342 1.95247 1.90539 1.91132 1.89536 1.89466 1.96571 1.87873 1.94382 1.88301 2.10990 2.08284 2.09031 2.08907 2.12401 2.07007 2.09066 2.06662 2.12589 2.13213 2.06247 2.08854 2.07082 2.15159 2.06075 2.09287 2.10080 2.08952 1.96775 1.87838 1.93206 1.89938 1.92114 1.86125 1.97604 1.87207 1.93133 1.89484 1.92269 1.86228 2.12301 2.08714 2.07289 2.12552 2.08893 2.06873 2.11803 2.09673 2.06842 2.11152 2.06950 2.10216 1.95485 1.92846 1.92284 1.88096 1.88017 1.89468 1.95774 1.92687 1.92261 1.88607 1.87597 1.89258 2.08951 2.09804 2.09562 2.09152 2.09562 2.09601 2.10014 2.09156 2.09148 2.08638 2.10215 2.09465 -0.49779 -2.62341 1.55608 -2.50210 -0.46424 1.61974 1.49775 -2.74757 -0.66359 1.31149 -2.87695 -0.84916 -2.69865 -0.60390 1.42389 -2.70261 -0.61271 1.41230 1.29893 -2.89435 -0.86934 0.70887 -1.33919 2.88323 2.82121 0.77315 -1.28762 -1.34370 2.89143 0.83065 -2.89157 0.26791 1.32226 -1.80145 -0.79259 2.36689 -3.09147 0.05916 0.03217 -3.10040 3.09576 -0.05662 -0.02815 3.10265 -0.01142 3.13547 3.12142 -0.01487 -3.14031 0.01999 0.01022 -3.11267 -0.01315 3.13500 3.12295 -0.01208 0.00749 -3.13915 -3.12869 0.00785 0.00296 -3.13512 -3.12769 0.01742 0.01782 -3.12727 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0.00090 0.00090 0.00079 0.00090 0.00090 0.00121 0.00132 0.00132 -0.00118 -0.00115 -0.00125 -0.00122 -0.00132 -0.00129 -0.00028 -0.00073 -0.00031 -0.00076 0.00023 -0.00007 0.00026 -0.00004 0.00021 0.00003 0.00065 0.00047 0.00000 -0.00015 -0.00045 -0.00060 -0.00006 -0.00032 0.00013 -0.00012 -0.00018 -0.00013 -0.00037 -0.00031 -0.00010 0.00005 0.00020 0.00035 -0.00001 -0.00015 0.00024 0.00009 0.00013 0.00009 -0.00013 -0.00017 -0.00016 -0.00008 -0.00002 0.00007 0.00124 0.00113 0.00120 0.00131 0.00120 0.00128 0.00137 0.00126 0.00134 -0.00010 -0.00008 0.00000 -0.00019 -0.00018 -0.00010 -0.00008 -0.00006 0.00002 0.00013 0.00004 0.00028 0.00019 -0.00014 0.00002 -0.00020 -0.00003 0.00008 0.00002 0.00013 0.00007 -0.00003 0.00006 -0.00012 -0.00003 0.00017 0.00001 0.00026 0.00010 -0.00001 -0.00009 0.00006 -0.00003 2.75692 1.92033 2.81650 2.82283 2.82321 2.96872 2.87936 2.10456 2.08487 2.09897 2.75749 2.61415 2.73432 2.70766 2.77046 2.70089 2.72499 2.06838 2.72348 2.70097 2.70207 2.90996 2.08751 2.10862 2.90949 2.09026 2.10995 2.64524 2.06830 2.64664 2.06737 2.64940 2.06793 2.64452 2.07170 2.08711 2.08644 2.08930 2.08782 2.08653 2.08919 2.68742 2.07041 2.07015 2.69242 2.07056 2.07011 1.77610 1.98053 1.96340 1.98382 1.85837 1.93148 1.90322 1.95283 1.90509 1.91163 1.89538 1.89463 1.96576 1.87856 1.94387 1.88308 2.11016 2.08260 2.09029 2.08904 2.12411 2.07000 2.09070 2.06660 2.12588 2.13215 2.06249 2.08850 2.07083 2.15162 2.06071 2.09286 2.10081 2.08952 1.96774 1.87837 1.93212 1.89928 1.92123 1.86121 1.97599 1.87214 1.93136 1.89489 1.92272 1.86214 2.12308 2.08712 2.07284 2.12558 2.08899 2.06861 2.11804 2.09683 2.06832 2.11154 2.06949 2.10216 1.95475 1.92845 1.92292 1.88094 1.88020 1.89470 1.95772 1.92684 1.92265 1.88611 1.87587 1.89264 2.08949 2.09810 2.09559 2.09153 2.09564 2.09600 2.10018 2.09155 2.09146 2.08635 2.10220 2.09463 -0.49946 -2.62540 1.55393 -2.50064 -0.46297 1.62110 1.49958 -2.74594 -0.66187 1.31336 -2.87521 -0.84743 -2.69704 -0.60242 1.42535 -2.70199 -0.61200 1.41289 1.29989 -2.89331 -0.86841 0.70966 -1.33829 2.88412 2.82199 0.77405 -1.28673 -1.34249 2.89275 0.83197 -2.89275 0.26676 1.32101 -1.80266 -0.79391 2.36560 -3.09175 0.05843 0.03185 -3.10116 3.09599 -0.05669 -0.02790 3.10261 -0.01121 3.13550 3.12207 -0.01440 -3.14031 0.01983 0.00977 -3.11327 -0.01321 3.13469 3.12309 -0.01220 0.00731 -3.13928 -3.12906 0.00754 0.00286 -3.13506 -3.12749 0.01777 0.01782 -3.12742 -3.12975 0.00820 3.13029 -0.01009 -0.00504 3.13777 3.13201 -0.00944 -0.00592 3.13581 -1.04705 1.05009 -3.13950 -3.12959 -1.03244 1.06115 1.11975 -3.06629 -0.97270 -1.08300 1.02160 3.11143 3.12326 -1.05533 1.03450 1.09000 -3.08859 -0.99876 0.00249 -3.13430 3.12568 -0.01111 0.00497 3.13936 -3.13168 0.00270 -0.00060 -3.14070 3.13980 -0.00030 0.00019 -3.14143 -3.14154 0.00002 -0.00995 3.13885 3.12684 -0.00754 0.00310 -3.13846 -3.13998 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000018 0.009107 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.158304e-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 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 3 35 4 11 12 4 5 23 24 25 6 8 7 13 9 14 10 26 10 15 16 17 27 28 18 29 30 19 31 20 32 21 33 22 34 36 37 38 39 40 41 20 42 43 22 44 45 1.459 1.0164 1.4904 1.4937 1.494 1.571 1.5238 1.1137 1.1033 1.1107 1.4592 1.3833 1.4469 1.4328 1.4661 1.4293 1.4421 1.0946 1.4412 1.4293 1.4299 1.5399 1.1047 1.1158 1.5396 1.1061 1.1165 1.3998 1.0945 1.4006 1.094 1.402 1.0943 1.3994 1.0963 1.1045 1.1041 1.1056 1.1049 1.1042 1.1056 1.4222 1.0956 1.0955 1.4248 1.0957 1.0955 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 4 4 11 1 1 1 4 4 5 2 2 2 3 3 24 3 3 6 5 5 7 6 6 9 5 5 10 7 7 10 8 8 9 2 2 2 17 17 27 2 2 2 18 18 29 6 6 19 7 7 20 9 9 21 10 10 22 11 11 11 36 36 37 12 12 12 39 39 40 13 13 20 14 14 19 15 15 22 16 16 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 12 12 4 5 23 5 23 23 3 24 25 24 25 25 6 8 8 7 13 13 9 14 14 10 26 26 10 15 15 9 16 16 17 27 28 27 28 28 18 29 30 29 30 30 19 31 31 20 32 32 21 33 33 22 34 34 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 22 44 44 21 45 45 101.7184 113.4829 112.4934 113.675 106.4798 110.6741 109.058 111.8681 109.1707 109.5105 108.596 108.5563 112.627 107.6433 111.3729 107.8887 120.8882 119.3378 119.7661 119.695 121.6968 118.6062 119.7859 118.4089 121.8045 122.1618 118.1706 119.6647 118.6495 123.2773 118.0722 119.9125 120.3667 119.7204 112.7436 107.623 110.6991 108.8265 110.0732 106.642 113.2189 107.2618 110.6573 108.5663 110.1619 106.7006 121.6393 119.5841 118.7681 121.7834 119.6867 118.5293 121.3542 120.1338 118.512 120.9815 118.5737 120.4448 112.0047 110.4925 110.1706 107.7712 107.7255 108.5571 112.17 110.4015 110.1572 108.0641 107.4851 108.4371 119.7204 120.2089 120.0701 119.8355 120.0704 120.0928 120.3292 119.8376 119.8331 119.5409 120.4444 120.0147 -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 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 35 35 35 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 1 1 1 5 5 5 23 23 23 1 1 4 4 23 23 3 3 8 8 3 3 6 6 5 5 13 13 5 5 7 7 6 6 14 14 6 6 9 9 5 5 26 26 7 7 15 15 7 7 10 10 8 8 9 9 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 6 6 31 31 7 7 32 32 9 9 33 33 10 10 34 34 13 13 42 42 15 15 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 4 5 23 3 24 25 3 24 25 17 27 28 17 27 28 18 29 30 18 29 30 2 24 25 2 24 25 2 24 25 6 8 6 8 6 8 7 13 7 13 10 26 10 26 9 14 9 14 19 31 19 31 10 15 10 15 20 32 20 32 9 16 9 16 8 16 8 16 21 33 21 33 22 34 22 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 22 44 22 44 21 45 21 45 14 43 14 43 16 45 16 -28.5215 -150.3106 89.1569 -143.3597 -26.5987 92.8045 85.815 -157.4241 -38.0209 75.1426 -164.8372 -48.6532 -154.621 -34.6008 81.5832 -154.8483 -35.1056 80.9188 74.4234 -165.8338 -49.8094 40.6155 -76.7297 165.1968 161.6433 44.2981 -73.7755 -76.9883 165.6665 47.5929 -165.6745 15.3501 75.7601 -103.2152 -45.4119 135.6128 -177.128 3.3893 1.843 -177.6397 177.374 -3.2442 -1.613 177.7688 -0.6544 179.6495 178.8443 -0.8519 -179.9264 1.1451 0.5855 -178.343 -0.7535 179.6224 178.932 -0.6921 0.429 -179.8602 -179.2607 0.45 0.1694 -179.6289 -179.2035 0.9982 1.0212 -179.1792 -179.335 0.4646 179.3447 -0.5831 -0.2814 179.7907 179.4603 -0.5365 -0.3384 179.6648 -60.0625 60.1012 -179.9492 -179.3871 -59.2234 60.7262 64.0785 -175.7578 -55.8082 -62.0458 58.5379 178.2718 178.9608 -60.4554 59.2784 62.4566 -176.9596 -57.2258 0.1352 -179.5847 179.0722 -0.6477 0.2931 179.8708 -179.4209 0.1568 -0.0391 -179.95 179.8899 -0.021 0.0127 -179.9938 -179.9905 0.003 -0.5802 179.8421 179.14 -0.4376 0.1781 -179.8154 -179.911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:17,18,11,12,22,21,20,19,16,15,14,13,8,4,10,9,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:45ONCCC3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;s5;s7;s8s9;s2;s2;s6;s7;s9;s10;s11;s12;s13;s14s19;s15;s16s21;s3;s4;s4;s8;s11;s11;s12;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910274 0.000000 1.442259 2.454411 0.000000 2.441575 1.495904 1.549536 0.000000 2.367668 3.807187 1.514361 2.521187 0.000000 3.709709 4.579036 2.564685 3.299000 1.454839 0.000000 4.821140 5.913263 3.858608 4.544252 2.477247 1.417250 0.000000 2.648411 4.672915 2.490342 3.390468 1.360290 2.445253 2.838677 0.000000 4.975208 6.542009 4.368767 5.112608 2.854566 2.489279 1.457970 2.470520 0.000000 4.076621 6.016678 3.835547 4.641762 2.447077 2.854440 2.476800 1.444113 1.413894 0.000000 3.847354 1.500379 3.694812 2.482778 4.915183 5.778121 7.014340 5.543552 7.495045 6.850924 0.000000 4.037010 1.501352 3.265384 2.473850 4.532898 4.907956 6.279930 5.645741 7.179633 6.906557 2.485642 0.000000 4.306490 4.439403 2.952218 3.442264 2.513747 1.421310 2.445212 3.747866 3.782887 4.275499 5.749958 4.317305 0.000000 6.103241 6.873856 5.009575 5.571915 3.773910 2.445248 1.421208 4.259531 2.507216 3.783058 8.008725 6.989043 2.793618 0.000000 6.340413 7.934846 5.788763 6.485012 4.274757 3.800912 2.520186 3.762035 1.421010 2.438252 8.836754 8.556902 4.965132 2.948779 0.000000 4.900730 7.055690 4.977104 5.734677 3.736204 4.275338 3.780782 2.488209 2.452718 1.420961 7.725307 8.090669 5.696358 4.959405 2.801702 0.000000 3.587909 2.478800 3.973243 3.104278 5.104181 6.244848 7.387953 5.380921 7.590485 6.694868 1.529235 3.793731 6.522072 8.553840 8.895364 7.327989 0.000000 4.763057 2.480442 4.322824 3.785167 5.729031 6.187621 7.593187 6.792944 8.479086 8.127087 3.101405 1.529189 5.549266 8.303443 9.879012 9.264511 4.231235 0.000000 5.681302 5.647047 4.332744 4.703948 3.776961 2.439047 2.819223 4.884216 4.277123 5.115473 6.916702 5.299493 1.380995 2.418389 5.177370 6.506729 7.798514 6.490745 0.000000 6.461423 6.768624 5.202371 5.641939 4.275581 2.820897 2.439610 5.092856 3.774038 4.916363 7.971558 6.584613 2.420511 1.380537 4.329266 6.194941 8.734964 7.837436 1.412949 0.000000 6.873407 8.716932 6.570503 7.276182 5.094146 4.925969 3.781047 4.251331 2.436844 2.807244 9.500589 9.503287 6.196418 4.329702 1.381110 2.420823 9.355225 10.798798 6.521770 5.710108 0.000000 6.252589 8.328538 6.227678 6.952933 4.877735 5.120549 4.280567 3.751076 2.822892 2.431279 9.000243 9.296800 6.508130 5.176005 2.424763 1.380608 8.643833 10.522060 7.099277 6.522205 1.414555 0.000000 2.060488 2.660173 1.115036 2.220457 2.186374 2.785215 4.158494 3.319634 4.898976 4.560936 4.104363 3.003776 2.723137 5.121990 6.302992 5.769907 4.583454 3.869569 4.034563 5.080169 7.194006 6.966283 0.000000 2.622155 2.157141 2.172402 1.113272 2.781373 3.744005 4.780212 3.224872 5.066975 4.411730 2.518914 3.383853 4.197295 5.911939 6.368965 5.311919 2.721206 4.619938 5.433049 6.186764 6.994912 6.536351 3.114204 0.000000 3.396536 2.195651 2.199166 1.108923 2.715845 2.996143 4.171025 3.737956 4.945128 4.766793 3.094147 2.593458 2.897335 4.992156 6.254978 5.968967 3.982784 4.092864 3.985722 4.922898 7.180585 7.058801 2.662001 1.772754 0.000000 2.263795 4.610100 2.691284 3.521922 2.132146 3.444167 3.934221 1.095669 3.450603 2.188850 5.302579 5.785760 4.642277 5.355147 4.624959 2.700223 4.852447 6.800719 5.863939 6.164505 4.870177 4.076348 3.605983 3.166273 4.135592 0.000000 4.653112 2.131881 4.532974 3.418935 5.856225 6.653718 7.944811 6.561165 8.510026 7.897102 1.113730 2.569268 6.459145 8.875605 9.869482 8.795031 2.166434 2.654311 7.566588 8.716704 10.570367 10.082069 4.736433 3.611196 3.940487 6.313006 0.000000 4.514008 2.184719 4.149708 2.693280 5.140923 5.860742 6.991497 5.748973 7.476758 6.928005 1.111322 2.927895 5.830962 7.906729 8.750351 7.799122 2.179382 3.794191 6.892365 7.868017 9.425312 8.995958 4.666277 2.531845 2.975285 5.609605 1.782852 0.000000 3.947111 2.133260 2.935428 2.558635 4.047769 4.189704 5.565788 5.295960 6.593254 6.474973 3.423682 1.112843 3.414070 6.172030 7.954295 7.750403 4.601964 2.163877 4.341907 5.676546 8.987193 8.898710 2.402171 3.637045 2.483008 5.604557 3.651824 3.815139 0.000000 4.901219 2.185900 4.004654 2.914924 5.087648 5.294213 6.578835 6.201877 7.531409 7.365803 2.698232 1.111594 4.616741 7.162087 8.852465 8.564018 4.188757 2.178931 5.424258 6.676211 9.836418 9.708695 3.870974 3.681438 2.686563 6.414948 2.711031 2.729551 1.782661 0.000000 3.942369 3.645050 2.570621 2.946852 2.739968 2.174886 3.431681 4.092490 4.660035 4.911894 5.030921 3.338826 1.089480 3.882992 5.928935 6.311298 5.914513 4.493006 2.139579 3.407047 7.096273 7.262710 2.078787 3.900468 2.503536 4.805092 5.624383 5.222247 2.367023 3.732407 0.000000 6.985202 7.890483 5.977924 6.541841 4.645145 3.430199 2.170878 4.897159 2.718337 4.122903 8.974273 8.055993 3.885226 1.091610 2.588150 5.075757 9.454557 9.386195 3.410425 2.145589 3.912233 4.994505 6.150126 6.780505 5.969204 5.974870 9.874759 8.827207 7.257383 8.201570 4.974581 0.000000 7.125816 8.508020 6.417960 7.064732 4.921707 4.150300 2.742424 4.638458 2.171977 3.424633 9.463234 8.974555 5.088673 2.601290 1.090932 3.892630 9.660215 10.318991 5.003495 3.920130 2.146477 3.415511 6.820166 7.046509 6.691219 5.580519 10.465138 9.327172 8.295414 9.199241 6.132974 1.879344 0.000000 4.676260 6.983501 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7.757152 3.605457 2.185136 6.391650 8.964656 9.915059 8.637479 4.418498 1.104175 7.617178 8.831342 10.591603 10.015210 3.871624 4.793911 4.522355 5.934863 3.279202 4.493076 2.506731 3.109493 5.465042 10.007519 10.597124 8.334353 2.869634 5.051577 4.019816 5.232990 1.787872 0.000000 5.032479 3.479761 5.030308 4.618277 6.524508 7.177548 8.622683 7.476792 9.398761 8.875143 4.155747 2.183062 6.667322 9.424108 10.826091 9.909304 5.372403 1.105562 7.691518 9.032032 11.660581 11.246022 4.603243 5.527016 4.751206 7.284168 3.640694 4.716390 2.496031 2.512543 5.616381 10.507827 11.378689 9.738016 4.287143 6.067796 5.256036 6.042428 1.782412 1.792656 0.000000 6.441803 6.312952 5.021009 5.178108 4.692817 3.463971 3.956570 5.903157 5.422536 6.237744 7.384707 6.143976 2.168704 3.434628 6.325470 7.648248 8.293895 7.486918 1.095626 2.187334 7.697601 8.285720 4.549236 5.701843 4.338870 6.815018 8.100835 7.109028 5.341764 6.061915 2.477907 4.326805 6.125268 8.354362 6.824986 7.878951 8.796530 9.137972 8.335164 7.770433 7.597762 0.000000 7.679509 8.027523 6.335314 6.656640 5.411226 3.952027 3.461336 6.210060 4.696401 5.946587 8.985140 8.205612 3.432977 2.167772 5.047004 7.175176 9.590387 9.609299 2.187460 1.095482 6.434949 7.388637 6.146979 6.844373 5.981654 7.282102 9.867404 8.661101 7.470770 8.202617 4.328777 2.472019 4.463932 8.109722 8.267253 8.928211 10.126612 10.392521 10.410255 9.786330 9.871651 2.520431 0.000000 8.103487 9.746949 7.714361 8.434747 6.227497 5.966424 4.712034 5.375723 3.457509 3.933717 10.331965 10.806362 7.185155 5.056090 2.166764 3.431510 9.848451 11.964554 7.393409 6.440492 1.095700 2.187218 8.305283 7.914482 8.659161 5.989819 11.403210 10.351424 10.415823 11.286680 8.135127 4.460454 2.469566 4.345516 8.962743 8.792821 10.079132 10.503818 12.503860 11.686392 12.742108 8.450705 6.931815 0.000000 7.106451 9.012807 7.168777 7.946079 5.902214 6.244442 5.426109 4.660596 3.960675 3.456793 9.476768 10.230522 7.653439 6.323464 3.441873 2.170736 8.697829 11.171501 8.285725 7.697282 2.188989 1.095471 7.927349 7.343211 8.479226 4.815510 10.483445 9.701814 9.989575 10.868183 8.384391 6.109707 4.331099 2.510028 7.922547 7.674788 8.725175 9.314567 11.593599 10.749374 12.064098 9.380893 8.445758 2.517874 0.000000 0.4459913 0.1630959 0.1294595 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= 256 257 258 258 258 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13837 LenP2D= 43407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.58D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.306017978344 -904.434733100737 -0.128715122393 -904.656290576605 -0.221557475867 -904.667318400352 -0.011027823747 -904.676017911881 -0.008699511529 -904.677432556375 -0.001414644494 -904.677471446030 -0.000038889656 -904.677475943060 -0.000004497030 -904.677550321756 -0.000074378695 -904.677563367739 -0.000013045983 -904.677560949599 0.000002418139 -904.677563730330 -0.000002780731 -904.677563806331 -0.000000076001 -904.677563806679 -0.000000000347 -904.677563806665 0.000000000014 -904.677563806675 -0.000000000010 -904.677563807 16 9.006769164587e+02 -5.562983773433e+03 2.027821507681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48848412e-01 -3.94689188e-01 -7.86856082e-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 41 42 43 44 45 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 1 1 1 1 1 1 0.003832852 0.015653144 0.008912698 -0.000921432 -0.004134111 -0.017655386 -0.006402740 0.001246529 -0.000131838 0.001770316 -0.000130142 0.004761862 0.010025983 -0.019417931 0.001591720 0.009980412 0.006780550 0.002986526 -0.013352537 0.002046182 -0.002356281 -0.012874842 0.018622902 0.000736726 -0.005306305 -0.011664123 -0.003543097 0.012684154 0.008375555 0.003191059 0.004981780 -0.001510872 0.008223630 -0.002711509 0.003660086 0.009963555 0.008601349 0.005525181 0.002460809 -0.008558836 0.008502517 0.000079617 0.003042484 -0.011649798 -0.001862946 0.009580473 0.001793549 0.002245846 0.000960422 0.003388310 -0.000494757 0.001986015 -0.002162033 0.002951809 0.000166690 -0.011897087 -0.002178497 0.000037230 -0.011769390 -0.002513930 -0.010465385 0.006448169 -0.000672971 -0.010321188 0.006999274 -0.000406481 -0.000766345 -0.002339335 -0.007895750 0.001417693 -0.003768668 0.005270270 0.003024321 -0.003472685 -0.001089457 0.000713736 -0.002591147 0.000546607 -0.005727908 0.001575865 0.000059412 -0.002232753 -0.001720669 -0.002451845 0.001887854 0.003684871 -0.001138670 -0.001023270 0.000970196 -0.003617123 0.002779938 -0.000936819 0.000220774 -0.000594121 -0.002825447 -0.000637161 -0.003305006 0.000622942 -0.000498773 0.002615078 0.003448918 0.001171810 0.004913070 -0.003588048 -0.002168286 -0.004458949 0.001293786 -0.001513957 0.002626213 -0.001489193 0.004504487 0.003742118 0.004461800 -0.004531865 0.004616456 0.001499047 -0.003072179 -0.002960135 0.001016137 0.003018910 0.002592839 -0.006925740 -0.000703251 0.002917289 -0.003940133 -0.000066383 -0.002828748 -0.003726438 -0.001300188 -0.004722364 -0.000382117 -0.000978211 -0.001962393 0.004426415 0.000581159 0.019417931 0.005750433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.689312126934 -904.689333947547 -0.000021820613 -904.689333759823 0.000000187724 -904.689334061158 -0.000000301335 -904.689334069552 -0.000000008393 -904.689334071982 -0.000000002431 -904.689334072261 -0.000000000279 -904.689334072296 -0.000000000035 -904.689334072 8 8.999378668416e+02 -5.533729008271e+03 2.013591539195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 V V V -18.732106 -14.009566 -9.947242 -9.932034 -9.930106 -9.927031 -9.915906 -9.915546 -9.912643 -9.909138 -9.907107 -9.905521 -9.904732 -9.904398 -9.903435 -9.902375 -9.901568 -9.901436 -9.899287 -9.892650 -9.890633 -9.889335 -0.912823 -0.844587 -0.797752 -0.766407 -0.734274 -0.703294 -0.697496 -0.688954 -0.677916 -0.655603 -0.650361 -0.627934 -0.579818 -0.570475 -0.566447 -0.553321 -0.533223 -0.519268 -0.510008 -0.477440 -0.468324 -0.446876 -0.439556 -0.429673 -0.428220 -0.421965 -0.416306 -0.408837 -0.395093 -0.389231 -0.381521 -0.374148 -0.371784 -0.371457 -0.358861 -0.354378 -0.347259 -0.343086 -0.339855 -0.334184 -0.323051 -0.319868 -0.316241 -0.315221 -0.313002 -0.304355 -0.299919 -0.289637 -0.277614 -0.271643 -0.262060 -0.251403 -0.232779 -0.202772 -0.199458 -0.193085 -0.180259 -0.064612 -0.060435 -0.025986 -0.000979 0.035846 0.063300 0.072316 0.079198 0.085505 0.091816 0.095538 0.099636 0.104775 0.107152 0.113441 0.117349 0.122182 0.130732 0.135753 0.136547 0.139926 0.142377 0.148481 0.152388 0.159586 0.164724 0.167232 0.172913 0.175167 0.179918 0.182831 0.186256 0.188562 0.203804 0.205136 0.208799 0.213868 0.218926 0.227156 0.234709 0.236329 0.238639 0.248478 0.250137 0.266036 0.268071 0.271514 0.275072 0.278130 0.279666 0.290078 0.293735 0.294162 0.299766 0.302733 0.309404 0.321163 0.324895 0.328295 0.332977 0.336579 0.346288 0.352258 0.359489 0.363801 0.367199 0.373378 0.375645 0.378067 0.378821 0.381697 0.383717 0.390033 0.391985 0.397729 0.406808 0.413775 0.418116 0.424940 0.428040 0.430290 0.435229 0.441654 0.446720 0.455137 0.462023 0.469365 0.481531 0.482650 0.493999 0.499710 0.517858 0.526809 0.532263 0.555961 0.567910 0.571610 0.575085 0.589267 0.608596 0.618183 0.622484 0.626877 0.636516 0.648392 0.661962 0.671750 0.685692 0.705378 0.720664 0.741242 0.755144 0.789343 0.817897 0.827815 0.834050 0.848190 0.853119 0.878636 0.894513 0.896043 0.923898 0.926838 0.941284 0.946142 0.965412 0.977677 0.979040 0.985979 0.996173 1.003972 1.009950 1.024905 1.029432 1.038866 1.047006 1.052574 1.066541 1.079909 1.100865 1.108722 1.123139 1.127292 1.140337 1.162168 1.173191 1.179693 1.197886 1.199666 1.204896 1.220624 1.243964 1.262469 1.273187 1.279668 1.300692 1.347701 1.377325 1.411451 1.433752 1.442175 1.465288 1.513707 1.523781 1.802781 22.284677 22.462716 22.495088 22.510845 22.550451 22.568438 22.588450 22.591830 22.622353 22.632465 22.639428 22.645358 22.662957 22.688251 22.702941 22.737496 22.765228 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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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85943 0.94167 0.92994 1.08270 1.13698 1.21881 0.29987 0.40381 0.46932 1.15941 0.83092 0.82340 0.77121 0.90016 0.99195 1.11053 0.07993 0.16599 0.35191 1.17440 0.81395 0.73364 0.63576 0.88320 0.83617 0.83827 0.09514 0.09968 0.09121 1.17436 0.81412 0.73149 0.65510 0.78309 0.95069 0.89131 0.03502 0.28058 0.12946 1.17435 0.81374 0.74902 0.43533 0.89175 0.91289 0.79048 -0.18024 -0.04422 0.16688 1.17434 0.81372 0.74817 0.50832 0.90639 0.90673 0.79270 -0.25753 -0.02378 0.18099 1.17434 0.81373 0.74963 0.47623 0.90667 0.90496 0.79243 -0.15106 -0.07155 0.17536 1.17434 0.81385 0.74611 0.61957 0.91143 0.93295 0.78083 0.20169 0.31238 0.23664 1.17433 0.81373 0.74957 0.49375 0.91256 0.89925 0.79509 -0.10739 -0.06158 0.16172 1.17434 0.81375 0.75331 0.45141 0.91630 0.90680 0.78691 -0.19025 -0.19976 0.11867 1.17436 0.81425 0.73456 0.61461 0.90672 0.85355 0.85961 0.16331 0.06005 0.14480 1.17436 0.81425 0.73384 0.61762 0.88325 0.81892 0.91846 0.08296 0.11224 0.14469 1.17435 0.81397 0.74986 0.55648 0.92910 0.90613 0.78510 0.19734 0.05752 0.24307 1.17436 0.81398 0.75001 0.55917 0.93218 0.90738 0.77909 0.18454 0.07070 0.22793 1.17436 0.81399 0.75053 0.54272 0.91132 0.92046 0.78681 0.09190 0.12567 0.24154 1.17438 0.81397 0.75221 0.56399 0.92389 0.90875 0.78121 0.15408 0.15082 0.24336 1.17425 0.81435 0.72623 0.68319 0.92047 0.86182 0.92545 0.21686 0.12403 0.22381 1.17425 0.81434 0.72594 0.68410 0.88605 0.91956 0.90253 0.16252 0.21654 0.19352 1.17440 0.81410 0.75255 0.54210 0.90760 0.92487 0.77647 0.02052 0.14487 0.22285 1.17440 0.81410 0.75241 0.53960 0.90905 0.91972 0.77958 0.03778 0.10419 0.23512 1.17441 0.81411 0.75300 0.53567 0.92745 0.89994 0.77832 0.15456 0.00651 0.21562 1.17441 0.81413 0.75346 0.53767 0.91324 0.91698 0.77699 0.01538 0.13415 0.21388 0.51768 0.28493 0.51447 0.24413 0.51414 0.25714 0.50889 0.19608 0.51762 0.27351 0.51353 0.28362 0.51769 0.26802 0.51288 0.28610 0.51941 0.25153 0.51958 0.25495 0.51961 0.25978 0.51654 0.23372 0.45928 0.18010 0.51128 0.26418 0.50919 0.26677 0.50924 0.27693 0.51205 0.27800 0.50864 0.26118 0.50899 0.27542 0.51658 0.25750 0.51634 0.25599 0.51640 0.25781 0.51629 0.25576 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 41 42 43 44 45 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 H H H H H H -0.474863 -0.185411 -0.201422 -0.445222 0.290018 0.249958 0.229258 -0.729789 0.168969 0.468505 -0.325808 -0.300576 -0.412917 -0.399326 -0.359298 -0.466662 -0.670453 -0.679348 -0.280330 -0.265946 -0.259588 -0.250285 0.197386 0.241397 0.228721 0.295034 0.208869 0.202856 0.214284 0.201020 0.229065 0.225470 0.220613 0.249738 0.360629 0.224538 0.224045 0.213829 0.209952 0.230177 0.215586 0.225921 0.227671 0.225788 0.227946 0.00000 9.80077459e-01 -4.63193856e-01 -1.01544725e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4911 -1.1773 -2.5810 3.7754 -106.7657 -121.0721 -139.7157 -3.1696 -2.0428 0.8608 15.7521 1.4457 -17.1978 -3.1696 -2.0428 0.8608 -44.4207 -23.7632 3.8354 -33.1628 -4.2197 -25.7079 -12.5235 -8.6698 1.1067 -21.9926 -7422.0020 -2560.1050 -695.4697 58.3063 66.7673 66.0797 -64.8362 -9.9901 -190.4806 -1682.6680 -1510.7076 -583.1174 -48.9510 3.0551 54.3309 0 -904.6893341 8.593E-9 3.346E-5 11.7113178,1.074859,-12.7861768,-2.3565351,-1.5187512,0.6400196 C01 [X(C20H23N1O1)] 0.9800775 -0.4631939 -1.0154472 @ 0.000141635 -0.000061791 -0.000132555 -0.000007169 -0.000019415 0.000081110 -0.000143670 0.000066817 -0.000008612 0.000050245 -0.000021918 -0.000003705 0.000050125 -0.000098880 0.000002100 0.000025176 0.000028249 0.000045565 -0.000042616 0.000023191 -0.000001810 -0.000049023 0.000076067 -0.000014282 -0.000018459 -0.000049876 -0.000011413 0.000048392 0.000017244 0.000037004 -0.000027463 -0.000025603 -0.000026624 -0.000024742 0.000046089 -0.000031363 -0.000012597 -0.000023687 -0.000032851 0.000024731 0.000001541 0.000006633 0.000024525 -0.000001258 0.000001347 -0.000020603 -0.000004308 -0.000000190 0.000025360 0.000048582 0.000003221 0.000021421 0.000026669 0.000031939 -0.000007551 0.000000179 -0.000003865 0.000012684 0.000001687 0.000003062 0.000013866 0.000013489 0.000013041 -0.000005528 -0.000009010 0.000000919 0.000049104 0.000003101 0.000022735 -0.000008180 -0.000004050 -0.000000241 -0.000026578 -0.000012531 0.000010684 -0.000004695 -0.000011714 0.000001924 -0.000014080 -0.000000516 0.000004515 0.000016854 0.000006269 -0.000018573 -0.000001710 -0.000014016 -0.000017842 -0.000004991 -0.000010449 -0.000007539 -0.000015689 0.000002835 -0.000024628 0.000005914 -0.000015082 -0.000001942 -0.000003729 0.000020284 0.000002825 -0.000004079 -0.000006936 0.000000021 -0.000084427 0.000028688 0.000082698 0.000025607 -0.000000342 0.000010883 -0.000004136 0.000001067 -0.000013395 -0.000017484 0.000000794 0.000008651 -0.000010484 -0.000015842 0.000007442 0.000011256 -0.000013062 -0.000026178 0.000009852 0.000008636 -0.000005996 -0.000007103 0.000007846 -0.000002842 0.000003331 0.000006732 0.000000629 0.000003833 -0.000003280 0.000006465 0.000002874 -0.000012490 0.000001037 270.22009999999983 AuxInfo=1/0/N:17,18,11,12,22,21,20,19,16,15,14,13,8,4,10,9,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:45ONCCC3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;s5;s7;s8s9;s2;s2;s6;s7;s9;s10;s11;s12;s13;s14s19;s15;s16s21;s3;s4;s4;s8;s11;s11;s12;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000259314 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:17,18,11,12,22,21,20,19,16,15,14,13,8,4,10,9,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:45ONCCC3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;s5;s7;s8s9;s2;s2;s6;s7;s9;s10;s11;s12;s13;s14s19;s15;s16s21;s3;s4;s4;s8;s11;s11;s12;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5205.inp" -scrdir="/scratch/" chk=000259314-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259314 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000458 0.000079 0.052078 0.018608 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.335493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.5102740837 266 620 266 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 45 45 45 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 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:17,18,11,12,22,21,20,19,16,15,14,13,8,4,10,9,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:45ONCCC3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;s5;s7;s8s9;s2;s2;s6;s7;s9;s10;s11;s12;s13;s14s19;s15;s16s21;s3;s4;s4;s8;s11;s11;s12;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646678 0.000000 1.458953 2.486542 0.000000 2.428393 1.490428 1.571031 0.000000 2.453604 3.823549 1.523773 2.563851 0.000000 3.810064 4.717587 2.595032 3.311212 1.459227 0.000000 4.955841 6.037836 3.914605 4.592223 2.512928 1.446920 0.000000 2.742759 4.587530 2.510147 3.485589 1.383285 2.459077 2.863575 0.000000 5.111965 6.566740 4.420937 5.187921 2.898149 2.520065 1.466126 2.495871 0.000000 4.176878 5.935487 3.858767 4.723548 2.473200 2.875940 2.500538 1.442062 1.441193 0.000000 3.735910 1.493709 3.749447 2.495350 4.872185 5.771982 6.963865 5.420208 7.364556 6.671551 0.000000 3.545962 1.493980 3.223556 2.481349 4.657580 5.308426 6.725036 5.646259 7.476185 6.998456 2.501061 0.000000 4.404175 4.721545 2.996554 3.425131 2.525750 1.432813 2.476235 3.775761 3.819518 4.308344 5.861641 4.929910 0.000000 6.237827 7.058127 5.065135 5.597968 3.807301 2.470661 1.429269 4.291961 2.530036 3.823241 7.983545 7.575114 2.812984 0.000000 6.479861 7.953118 5.847534 6.565876 4.325742 3.849914 2.547968 3.785644 1.429325 2.461454 8.672633 8.888973 5.023605 3.003743 0.000000 4.989067 6.904735 4.998748 5.831912 3.768281 4.305685 3.812121 2.491767 2.482921 1.429882 7.488068 8.080084 5.738059 5.011447 2.822786 0.000000 3.736060 2.526026 4.127291 3.176158 5.002657 6.107935 7.125199 5.148152 7.216422 6.309485 1.539860 3.824962 6.534746 8.290414 8.432846 6.859123 0.000000 4.157249 2.532983 4.290889 3.815840 5.806728 6.609887 8.035316 6.651931 8.692966 8.068657 3.182445 1.539607 6.288905 8.949284 10.117411 9.035683 4.305548 0.000000 5.801519 5.977272 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AuxInfo=1/0/N:17,18,11,12,22,21,20,19,16,15,14,13,8,4,10,9,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:45ONCCC3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;s5;s7;s8s9;s2;s2;s6;s7;s9;s10;s11;s12;s13;s14s19;s15;s16s21;s3;s4;s4;s8;s11;s11;s12;s12;s13;s14;s15;s16;s1;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4459914 0.1630959 0.1294595 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= 15931 NPrTT= 80731 LenC2= 13837 LenP2D= 43407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.58D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.339413846231 -904.453580902418 -0.114167056187 -904.657227251300 -0.203646348882 -904.672931888246 -0.015704636946 -904.687321285661 -0.014389397415 -904.689231319151 -0.001910033491 -904.689294639201 -0.000063320049 -904.689301982449 -0.000007343248 -904.689385941444 -0.000083958995 -904.689394775481 -0.000008834038 -904.689390812792 0.000003962689 -904.689395456011 -0.000004643219 -904.689395581687 -0.000000125676 -904.689395582309 -0.000000000622 -904.689395582372 -0.000000000064 -904.689395582375 -0.000000000003 -904.689395582 16 8.999374286835e+02 -5.533728304483e+03 2.013591206134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 7.29D+02 1.19D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.57D+02 1.86D+00. 135 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 9.64D-01 8.14D-02. 135 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.67D-04 1.03D-03. 78 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 6.07D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 4.68D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.03D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.803 31.576 285.885 -17.133 12.365 131.260 535.072 76.619 603.158 -52.472 46.346 221.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6917.800S 2018-02-21T06:00:02.000+01:00 -18.73211 -14.00956 -9.94724 -9.93203 -9.93011 -9.92702 -9.91591 -9.91556 -9.91265 -9.90914 -9.90711 -9.90553 -9.90474 -9.90442 -9.90345 -9.90238 -9.90158 -9.90144 -9.89929 -9.89264 -9.89064 -9.88935 -0.91282 -0.84459 -0.79776 -0.76642 -0.73428 -0.70330 -0.69750 -0.68896 -0.67792 -0.65560 -0.65036 -0.62793 -0.57982 -0.57048 -0.56645 -0.55332 -0.53322 -0.51927 -0.51001 -0.47745 -0.46833 -0.44688 -0.43956 -0.42968 -0.42822 -0.42197 -0.41631 -0.40884 -0.39509 -0.38924 -0.38152 -0.37415 -0.37178 -0.37146 -0.35886 -0.35438 -0.34726 -0.34309 -0.33986 -0.33419 -0.32305 -0.31987 -0.31624 -0.31523 -0.31300 -0.30436 -0.29992 -0.28964 -0.27762 -0.27164 -0.26206 -0.25140 -0.23278 -0.20277 -0.19946 -0.19308 -0.18026 -0.06461 -0.06044 -0.02599 -0.00098 0.03585 0.06331 0.07232 0.07920 0.08550 0.09182 0.09554 0.09963 0.10478 0.10714 0.11343 0.11735 0.12217 0.13072 0.13576 0.13655 0.13992 0.14238 0.14850 0.15239 0.15958 0.16471 0.16724 0.17291 0.17517 0.17992 0.18283 0.18625 0.18854 0.20381 0.20513 0.20879 0.21386 0.21892 0.22715 0.23470 0.23632 0.23864 0.24846 0.25012 0.26603 0.26802 0.27149 0.27505 0.27813 0.27968 0.29003 0.29373 0.29416 0.29977 0.30273 0.30940 0.32117 0.32489 0.32831 0.33297 0.33659 0.34627 0.35225 0.35949 0.36378 0.36719 0.37340 0.37563 0.37807 0.37882 0.38168 0.38371 0.39003 0.39199 0.39772 0.40678 0.41369 0.41809 0.42488 0.42803 0.43024 0.43522 0.44164 0.44670 0.45514 0.46202 0.46937 0.48154 0.48264 0.49400 0.49971 0.51790 0.52683 0.53228 0.55596 0.56793 0.57162 0.57509 0.58930 0.60858 0.61818 0.62251 0.62683 0.63650 0.64838 0.66194 0.67175 0.68569 0.70538 0.72066 0.74127 0.75515 0.78934 0.81791 0.82783 0.83406 0.84820 0.85313 0.87864 0.89451 0.89605 0.92391 0.92681 0.94129 0.94613 0.96542 0.97770 0.97903 0.98599 0.99614 1.00394 1.01000 1.02491 1.02940 1.03885 1.04703 1.05257 1.06655 1.07992 1.10086 1.10872 1.12312 1.12731 1.14033 1.16220 1.17319 1.17970 1.19788 1.19971 1.20490 1.22061 1.24398 1.26242 1.27319 1.27969 1.30068 1.34770 1.37733 1.41146 1.43374 1.44219 1.46530 1.51373 1.52379 1.80279 22.28467 22.46271 22.49508 22.51084 22.55045 22.56843 22.58844 22.59182 22.62235 22.63246 22.63942 22.64535 22.66295 22.68824 22.70293 22.73749 22.76522 22.78781 22.80234 22.82475 31.52611 41.58597 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 41 42 43 44 45 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 H H H H H H -0.474861 -0.185562 -0.201340 -0.444989 0.289603 0.249794 0.229368 -0.729590 0.169139 0.468550 -0.325835 -0.300378 -0.412912 -0.399276 -0.359349 -0.466776 -0.670503 -0.679296 -0.280381 -0.265937 -0.259537 -0.250271 0.197319 0.241328 0.228704 0.295005 0.208853 0.202902 0.214244 0.200977 0.229054 0.225473 0.220611 0.249780 0.360635 0.224537 0.224058 0.213847 0.209921 0.230158 0.215568 0.225955 0.227689 0.225766 0.227951 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 O N C C C C C C C C C C C C C C C C C C C C -0.114226 -0.185562 -0.004020 0.025043 0.289603 0.249794 0.229368 -0.434585 0.169139 0.468550 0.085921 0.114843 -0.183857 -0.173802 -0.138738 -0.216995 -0.008061 -0.023650 -0.054426 -0.038247 -0.033770 -0.022320 0.00000 9.98157101e-01 5.73565631e-01 9.38542687e-01 3.03803237e+02 3.15764944e+01 2.85884642e+02 -1.71325067e+01 1.23650980e+01 1.31260057e+02 -5.7566 -0.0009 -0.0005 0.0006 4.7923 9.5686 27.0433 29.1958 43.8624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7044 29.1156 43.8144 66.6586 79.0288 84.3390 98.4200 111.4745 146.6313 154.6562 179.2905 211.9738 233.7737 244.4683 246.6892 278.9612 292.8698 313.6516 341.7389 384.1164 403.2801 419.4512 435.5528 442.9167 454.8300 477.2609 495.9747 519.4049 562.2482 569.9969 595.2812 615.5908 631.6857 669.2705 706.9280 735.9941 748.4504 761.0168 763.2041 771.8863 791.8369 797.1239 805.0887 813.3187 856.0135 870.5221 879.8311 886.9545 912.5796 943.1790 950.6287 967.1074 984.5163 986.0215 990.8534 991.2678 1007.1890 1025.2161 1040.9876 1048.8700 1061.3038 1071.5767 1075.0709 1088.2502 1105.4836 1110.8176 1152.6469 1158.0975 1176.6696 1181.4173 1198.8145 1205.1675 1243.6678 1251.7687 1253.2188 1268.3888 1279.2142 1287.0170 1290.3146 1310.9079 1326.7588 1342.2660 1361.9896 1366.5347 1378.3127 1391.0376 1392.7486 1395.1726 1400.6145 1411.8401 1436.5467 1446.7071 1452.4618 1455.5826 1465.4809 1470.3882 1474.7077 1478.3245 1484.8958 1490.6552 1497.0427 1533.7560 1578.2056 1610.1202 1619.8708 1630.0047 2895.2585 2903.9281 2912.8099 2955.5249 2984.8819 2986.9030 3027.9927 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