Gaussian 09 GINC-KIMIK2027 CBGUSER 000259279 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2808999999998 0 1 AuxInfo=1/0/N:9,10,24,17,22,23,15,16,27,25,20,21,26,13,14,18,7,8,4,5,19,11,6,3,12,2,1/E:(1,2)(5,6)(7,8)(11,12)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.2,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:47NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4s6;s5s6;s1;s1;;s2s11;s11;s11;s13;s14;s15s16;s12;;s19;s19;s20;s21;s22s23;s18;s19;s25s26;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7739.inp" -scrdir="/scratch/" chk=000259279.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 000259279 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 14 14 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 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 R48 R49 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 3 9 10 6 12 4 5 7 28 8 29 7 8 30 31 32 33 34 35 36 37 12 13 14 18 15 38 16 39 17 40 17 41 42 25 20 21 26 22 43 23 44 24 45 24 46 47 27 27 1.4274 1.4898 1.4897 1.4217 1.2977 1.4167 1.4143 1.3887 1.0884 1.3914 1.088 1.4115 1.4071 1.0917 1.0903 1.1011 1.1046 1.1022 1.1045 1.1011 1.1022 1.4944 1.404 1.4033 1.4309 1.3966 1.0898 1.3977 1.0914 1.3993 1.0886 1.3981 1.0887 1.0885 1.2119 1.4079 1.408 1.4163 1.3962 1.0894 1.3962 1.0896 1.3991 1.0894 1.3991 1.0894 1.089 1.3625 1.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 6 1 1 4 3 3 7 3 3 8 2 2 7 4 4 6 5 5 6 1 1 1 32 32 33 1 1 1 35 35 36 12 12 13 2 2 11 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 20 20 21 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 10 12 4 5 5 7 28 28 8 29 29 7 8 8 6 30 30 6 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 14 14 11 18 18 15 38 38 16 39 39 17 40 40 17 41 41 16 42 42 21 26 26 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 116.2478 116.2977 111.2995 125.5884 120.4519 120.6997 118.5527 120.7011 120.3126 118.9835 120.6871 120.4767 118.8307 115.9955 124.5353 119.302 120.3485 120.2941 119.3572 120.3975 119.5188 120.0764 113.8291 109.493 109.4125 108.5225 108.5613 106.7797 109.4563 113.8535 109.4237 108.5719 106.7662 108.5243 119.9926 120.0158 119.991 117.8388 127.1204 115.0383 119.823 120.1587 120.0179 119.8318 119.8253 120.34 120.1913 119.8259 119.9828 120.176 119.7727 120.051 119.9856 119.9785 120.0358 120.0358 120.0104 119.9539 119.684 119.9005 120.4154 119.6836 119.8905 120.4259 120.2484 119.8023 119.9493 120.2485 119.7984 119.9531 120.0997 119.95 119.9503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 A78 A79 A80 A81 12 18 19 25 12 18 19 25 18 25 26 27 18 25 26 27 25 27 27 26 25 27 27 26 1 1 37 10 1 1 37 10 -1 -1 -1 -1 -2 -2 -2 -2 180.4011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7966 179.9681 179.9352 180.4157 179.915 179.9644 180.085 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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 12 12 6 6 1 1 5 5 1 1 4 4 3 3 28 28 3 3 29 29 2 2 8 8 2 2 7 7 13 13 14 14 12 12 14 14 12 12 13 13 2 2 11 11 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 41 21 21 26 26 20 20 26 26 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 6 6 12 12 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 5 4 5 32 33 34 32 33 34 35 36 37 35 36 37 7 8 11 18 7 28 7 28 8 29 8 29 6 30 6 30 6 31 6 31 4 30 4 30 5 31 5 31 2 18 2 18 15 38 15 38 16 39 16 39 20 21 20 21 17 40 17 40 17 41 17 41 16 42 16 42 15 42 15 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 26.9147 -159.4211 160.9767 -25.3591 64.2931 -57.3574 -174.0657 -71.9622 166.3873 49.6791 57.8579 -63.8461 174.5354 -165.9103 72.3857 -49.2328 144.2039 -40.5469 179.0281 -1.5784 173.4371 -5.9485 -0.3612 -179.7468 -172.7333 6.3993 1.0491 -179.8183 -0.5874 179.5519 178.8063 -1.0545 -0.7863 -179.8016 -179.933 1.0518 176.3719 -3.7661 0.8592 -179.2788 -175.2763 3.7334 -0.1734 178.8363 139.5384 -39.9278 -40.1826 140.3511 -179.9584 -0.1949 -0.2373 179.5263 -179.8751 0.7501 0.4038 -178.971 147.5951 -32.4934 -33.3736 146.538 -0.0909 179.8589 -179.8548 0.095 -0.2429 179.9583 179.1287 -0.6701 0.2524 -179.8709 -179.6973 0.1794 -0.0847 -179.9613 179.7135 -0.1631 0.0124 -179.982 179.9981 0.0037 0.0029 179.9631 -179.9829 -0.0226 -0.0162 -179.9994 179.9781 -0.0051 -0.0143 179.967 -179.9744 0.007 0.0048 -179.9787 179.988 0.0045 0.0106 179.9941 -179.9707 0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 15382 LenP2D= 46257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.41D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00111 0.00487 0.00517 0.00572 0.00656 0.01197 0.01398 0.01657 0.01729 0.01795 0.01868 0.01909 0.02000 0.02019 0.02027 0.02054 0.02067 0.02073 0.02077 0.02083 0.02087 0.02094 0.02099 0.02101 0.02103 0.02108 0.02112 0.02115 0.02116 0.02121 0.02123 0.02123 0.02148 0.02194 0.02856 0.03767 0.03934 0.04332 0.04580 0.04784 0.06109 0.06962 0.07002 0.07123 0.07281 0.07916 0.10544 0.15685 0.15767 0.15850 0.15957 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16003 0.16007 0.16011 0.16039 0.16051 0.16058 0.16114 0.16647 0.21914 0.21938 0.22002 0.22019 0.22054 0.22471 0.23250 0.23599 0.23805 0.23921 0.24489 0.25009 0.25052 0.25388 0.25654 0.26555 0.31212 0.32824 0.32981 0.33240 0.33439 0.33489 0.33534 0.33645 0.33795 0.34448 0.34619 0.34651 0.34840 0.34863 0.34880 0.34882 0.34894 0.34932 0.34967 0.34982 0.34983 0.35098 0.35252 0.36945 0.40074 0.40212 0.40681 0.41116 0.41499 0.41559 0.41674 0.42296 0.42813 0.43124 0.44276 0.44772 0.45084 0.45304 0.45390 0.45833 0.45882 0.45908 0.46460 0.46866 0.47007 0.49067 0.53933 0.55828 0.73862 0.98838 1.00710 RFO step: Lambda=-7.82257302D-08. 1 2 0.00139333 0.00000096 0.00000064 0.00000038 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 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.63536 2.77748 2.77744 2.64434 2.52158 2.71032 2.71171 2.64260 2.06601 2.64657 2.06705 2.70477 2.71033 2.06896 2.06299 2.09511 2.09472 2.08071 2.09481 2.09490 2.08076 2.83382 2.68701 2.68774 2.70856 2.66763 2.07003 2.66150 2.06716 2.67130 2.07113 2.67757 2.07137 2.07109 2.36264 2.70050 2.69995 2.69721 2.66195 2.06908 2.66222 2.06919 2.67528 2.07019 2.67533 2.07028 2.07011 2.57295 2.35825 2.09593 2.09879 2.08847 2.26058 2.11774 2.11662 2.04882 2.10422 2.10236 2.07660 2.12137 2.09570 2.06612 1.99698 2.24957 2.03663 2.13793 2.10393 2.04132 2.11739 2.07012 2.09567 1.94985 1.94858 1.91030 1.88446 1.88436 1.88398 1.94983 1.95021 1.90972 1.88481 1.88344 1.88344 2.11903 2.09249 2.07166 2.04479 2.20298 2.03542 2.10511 2.08759 2.09048 2.10448 2.05686 2.12184 2.09954 2.08882 2.09482 2.10129 2.08960 2.09229 2.08428 2.09941 2.09950 2.07330 2.10206 2.10782 2.10096 2.07830 2.10392 2.10089 2.07852 2.10377 2.10096 2.08831 2.09391 2.10103 2.08860 2.09356 2.08922 2.09699 2.09698 3.17624 3.13127 3.15403 3.14835 3.13698 3.13931 3.14366 3.13956 -0.00084 3.14055 3.13912 -0.00267 1.06529 -1.04696 -3.13179 -2.07468 2.09625 0.01142 1.05718 -1.05666 -3.14145 -2.08603 2.08331 -0.00148 3.13743 -0.00468 -3.14159 0.00169 3.14055 -0.00183 -0.00085 3.13996 -3.14015 0.00115 0.00125 -3.14064 -0.00028 3.14128 -3.14110 0.00045 -0.00052 3.14123 3.14136 -0.00008 -3.14103 0.00060 0.00101 -3.14055 3.14151 -0.00024 -0.00061 3.14083 3.11282 -0.03029 -0.02850 3.11158 -3.14037 -0.00023 0.00095 3.14110 3.14148 -0.00012 0.00016 -3.14145 3.06282 -0.07414 -0.06968 3.07654 -0.00133 3.14039 -3.14147 0.00025 -0.00090 3.14060 3.14071 -0.00098 0.00058 -3.14069 -3.14114 0.00077 0.00053 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0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00009 -0.00006 -0.00006 -0.00027 0.00006 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00007 0.00000 0.00008 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00013 0.00011 -0.00003 -0.00007 0.00004 0.00003 -0.00006 0.00003 0.00002 -0.00005 0.00009 -0.00008 -0.00001 0.00001 0.00008 -0.00009 0.00001 -0.00002 0.00001 0.00003 0.00008 0.00002 -0.00001 -0.00005 -0.00009 -0.00002 0.00004 0.00003 0.00000 -0.00006 0.00000 0.00015 -0.00022 0.00007 -0.00005 0.00019 -0.00014 -0.00007 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00001 -0.00006 0.00004 -0.00003 -0.00006 0.00009 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00013 0.00011 -0.00014 -0.00026 0.00015 0.00005 0.00027 -0.00020 0.00085 0.00058 -0.00052 -0.00079 -0.00139 -0.00146 -0.00141 -0.00003 -0.00010 -0.00005 0.00044 0.00042 0.00037 -0.00092 -0.00094 -0.00099 0.00140 0.00171 -0.00046 -0.00052 0.00009 0.00035 0.00035 0.00061 -0.00016 -0.00044 -0.00042 -0.00070 0.00008 0.00009 -0.00018 -0.00017 0.00005 -0.00006 0.00033 0.00022 -0.00018 -0.00018 -0.00044 -0.00045 0.00006 0.00017 0.00037 0.00048 -0.00131 -0.00125 -0.00128 -0.00123 -0.00001 0.00000 -0.00003 -0.00002 0.00006 0.00014 0.00008 0.00017 0.00002 0.00030 -0.00008 0.00020 -0.00005 -0.00007 -0.00006 -0.00008 -0.00005 -0.00013 -0.00014 -0.00021 0.00008 -0.00001 0.00010 0.00001 -0.00003 0.00006 0.00004 0.00013 -0.00006 -0.00002 -0.00009 -0.00006 0.00005 0.00003 0.00008 0.00006 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 2.63534 2.77739 2.77738 2.64427 2.52131 2.71038 2.71173 2.64257 2.06599 2.64656 2.06705 2.70475 2.71033 2.06897 2.06300 2.09509 2.09473 2.08072 2.09481 2.09489 2.08077 2.83388 2.68694 2.68773 2.70864 2.66760 2.07004 2.66149 2.06719 2.67131 2.07112 2.67755 2.07136 2.07108 2.36261 2.70054 2.69994 2.69716 2.66192 2.06907 2.66220 2.06919 2.67527 2.07018 2.67531 2.07027 2.07010 2.57297 2.35822 2.09600 2.09874 2.08844 2.26071 2.11785 2.11659 2.04875 2.10426 2.10239 2.07653 2.12140 2.09572 2.06606 1.99708 2.24949 2.03662 2.13794 2.10401 2.04124 2.11741 2.07010 2.09568 1.94988 1.94866 1.91033 1.88445 1.88432 1.88389 1.94982 1.95025 1.90975 1.88481 1.88337 1.88344 2.11918 2.09227 2.07174 2.04474 2.20317 2.03528 2.10504 2.08766 2.09049 2.10447 2.05687 2.12184 2.09958 2.08880 2.09480 2.10125 2.08959 2.09235 2.08429 2.09935 2.09954 2.07327 2.10200 2.10792 2.10098 2.07826 2.10395 2.10091 2.07848 2.10379 2.10097 2.08832 2.09389 2.10104 2.08859 2.09355 2.08921 2.09699 2.09699 3.17610 3.13139 3.15389 3.14809 3.13713 3.13935 3.14393 3.13936 0.00001 3.14113 3.13860 -0.00346 1.06391 -1.04842 -3.13320 -2.07471 2.09616 0.01137 1.05762 -1.05624 -3.14108 -2.08695 2.08237 -0.00247 3.13884 -0.00297 3.14114 0.00116 3.14064 -0.00148 -0.00050 3.14057 -3.14031 0.00071 0.00083 -3.14134 -0.00020 3.14136 -3.14128 0.00028 -0.00047 3.14117 -3.14149 0.00015 -3.14121 0.00042 0.00057 -3.14099 3.14157 -0.00006 -0.00024 3.14131 3.11151 -0.03154 -0.02978 3.11035 -3.14038 -0.00022 0.00092 3.14108 3.14154 0.00002 0.00024 -3.14128 3.06284 -0.07384 -0.06976 3.07674 -0.00138 3.14032 -3.14153 0.00017 -0.00095 3.14047 3.14057 -0.00119 0.00066 -3.14070 -3.14104 0.00078 0.00050 -3.14133 -3.14092 0.00044 0.00030 3.14131 -3.14045 0.00056 -0.00002 3.14147 3.14072 -0.00097 -0.00025 3.14131 -3.14125 0.00031 -0.00030 3.14141 3.14138 -0.00008 -0.00008 -3.14157 3.14155 0.00006 0.00036 -3.14134 -3.14136 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000015 0.007377 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327988e-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 R48 R49 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 3 9 10 6 12 4 5 7 28 8 29 7 8 30 31 32 33 34 35 36 37 12 13 14 18 15 38 16 39 17 40 17 41 42 25 20 21 26 22 43 23 44 24 45 24 46 47 27 27 1.3946 1.4698 1.4698 1.3993 1.3344 1.4342 1.435 1.3984 1.0933 1.4005 1.0938 1.4313 1.4342 1.0948 1.0917 1.1087 1.1085 1.1011 1.1085 1.1086 1.1011 1.4996 1.4219 1.4223 1.4333 1.4117 1.0954 1.4084 1.0939 1.4136 1.096 1.4169 1.0961 1.096 1.2503 1.429 1.4287 1.4273 1.4086 1.0949 1.4088 1.095 1.4157 1.0955 1.4157 1.0955 1.0955 1.3615 1.2479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 9 6 1 1 4 3 3 7 3 3 8 2 2 7 4 4 6 5 5 6 1 1 1 32 32 33 1 1 1 35 35 36 12 12 13 2 2 11 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 20 20 21 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 10 12 4 5 5 7 28 28 8 29 29 7 8 8 6 30 30 6 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 14 14 11 18 18 15 38 38 16 39 39 17 40 40 17 41 41 16 42 42 21 26 26 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 120.0879 120.2517 119.6603 129.5214 121.3375 121.2736 117.3889 120.5632 120.4566 118.9802 121.5454 120.0749 118.3797 114.4188 128.8908 116.6904 122.4943 120.5465 116.9592 121.3178 118.6093 120.0729 111.7182 111.6455 109.4524 107.9715 107.9661 107.9443 111.7171 111.7389 109.4191 107.9916 107.913 107.913 121.4117 119.8909 118.6974 117.1577 126.2213 116.621 120.614 119.61 119.776 120.5779 117.8494 121.5727 120.2948 119.6808 120.0245 120.3953 119.7255 119.8792 119.4206 120.2872 120.2922 118.7913 120.4393 120.7694 120.3764 119.0779 120.5457 120.3724 119.0904 120.5373 120.3764 119.6513 119.9722 120.3802 119.6677 119.9522 119.7033 120.1484 120.1482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 A79 A80 12 18 19 25 12 18 19 18 25 26 27 18 25 26 25 27 27 26 25 27 27 1 1 37 10 1 1 37 -1 -1 -1 -1 -2 -2 -2 181.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4088 180.7125 180.3871 179.7355 179.869 180.1185 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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 12 12 6 6 1 1 5 5 1 1 4 4 3 3 28 28 3 3 29 29 2 2 8 8 2 2 7 7 13 13 14 14 12 12 14 14 12 12 13 13 2 2 11 11 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 41 21 21 26 26 20 20 26 26 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 6 6 12 12 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 5 4 5 32 33 34 32 33 34 35 36 37 35 36 37 7 8 11 18 7 28 7 28 8 29 8 29 6 30 6 30 6 31 6 31 4 30 4 30 5 31 5 31 2 18 2 18 15 38 15 38 16 39 16 39 20 21 20 21 17 40 17 40 17 41 17 41 16 42 16 42 15 42 15 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 -0.0481 179.9402 179.8586 -0.1531 61.0369 -59.9864 -179.4383 -118.8704 120.1064 0.6545 60.5722 -60.542 -179.9918 -119.5208 119.3651 -0.0847 179.7617 -0.268 180.0003 0.0967 179.9402 -0.1046 -0.0485 179.9066 -179.9174 0.0658 0.0714 -179.9454 -0.0162 179.9818 -179.972 0.026 -0.0297 179.9791 -180.0131 -0.0044 -179.9677 0.0342 0.0581 -179.94 179.9953 -0.0136 -0.035 179.9561 178.3515 -1.7355 -1.6329 178.2801 -179.9301 -0.0129 0.0545 179.9717 179.9938 -0.007 0.009 -179.9919 175.4868 -4.2479 -3.9923 176.273 -0.076 179.9312 -179.9931 0.0141 -0.0513 179.943 179.9496 -0.0561 0.0332 -179.9485 -179.974 0.0443 0.0302 -179.9881 -179.9641 0.0176 0.0206 179.9851 -179.9291 0.0354 -0.0043 179.9917 179.9453 -0.0587 -0.0165 179.9817 -179.9805 0.0177 -0.0162 179.9907 179.9878 -0.0053 -0.0041 -179.9982 179.9977 0.0035 0.0205 -179.9854 -179.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 328.2808999999998 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2.867095 5.114683 4.907076 4.254495 2.459940 0.000000 7.979677 2.393394 6.566898 6.054831 5.887630 3.755940 4.734524 4.514860 8.849958 8.735907 0.000000 6.558097 1.297677 5.162745 4.786930 4.436647 2.419236 3.565192 3.073522 7.512237 7.291071 1.494384 0.000000 8.971068 3.573710 7.593596 7.079185 6.905858 4.849053 5.775812 5.555698 9.880652 9.752934 1.404049 2.510430 0.000000 8.503474 2.918194 7.077045 6.491111 6.461529 4.299462 5.157940 5.120524 9.251472 9.236052 1.403265 2.510052 2.431096 0.000000 10.284267 4.746650 8.889789 8.302543 8.226126 6.099644 6.957228 6.860624 11.137606 11.078444 2.423288 3.791752 1.396620 2.800069 0.000000 9.882088 4.278347 8.455997 7.811055 7.859221 5.675693 6.457503 6.515439 10.587361 10.629049 2.423684 3.792485 2.800427 1.397739 2.422482 0.000000 10.695532 5.031655 9.272777 8.626725 8.644864 6.448311 7.253058 7.271990 11.459899 11.475963 2.798599 4.292983 2.423680 2.423438 1.399313 1.398131 0.000000 6.585198 2.443869 5.300201 5.236011 4.350928 2.988798 4.246134 3.080585 7.736713 7.156099 2.467897 1.430872 2.931180 3.665192 4.285807 4.816197 5.067117 0.000000 8.911547 7.491760 8.248310 8.855675 7.136203 7.398879 8.482978 6.658133 10.347261 8.886742 7.388534 6.634354 7.162240 8.596094 8.198455 9.471877 9.295495 5.203515 0.000000 10.165450 8.409582 9.463661 10.072920 8.276240 8.455020 9.625566 7.716755 11.618312 10.067985 8.005163 7.441448 7.677695 9.137079 8.551217 9.876864 9.612437 6.034251 1.407917 0.000000 8.745825 8.147097 8.280352 8.968339 7.298590 7.852364 8.781715 7.057344 10.156334 8.679732 8.337231 7.435735 8.154555 9.588989 9.264072 10.544049 10.399437 6.029103 1.407967 2.439066 0.000000 11.137670 9.763158 10.551918 11.234577 9.389936 9.741408 10.872592 8.944931 12.596359 10.947794 9.395833 8.820215 9.033406 10.531224 9.871671 11.252684 10.951111 7.405268 2.424547 1.396175 2.804077 0.000000 9.867259 9.539356 9.511731 10.262036 8.546146 9.226398 10.137714 8.386228 11.270582 9.694617 9.678601 8.815408 9.439578 10.923288 10.491515 11.839139 11.643906 7.401082 2.424568 2.804083 1.396156 2.424529 0.000000 11.004992 10.270084 10.575420 11.321655 9.511697 10.086561 11.104386 9.242579 12.439693 10.780167 10.152805 9.432578 9.832569 11.349916 10.766364 12.162233 11.895567 8.001741 2.798232 2.423802 2.423789 1.399098 1.399101 0.000000 6.854214 3.581208 5.709826 5.873485 4.645670 3.845206 5.077493 3.576686 8.128890 7.273293 3.540787 2.642780 3.698582 4.760688 4.987492 5.816102 5.911763 1.211941 3.991584 4.852567 4.849374 6.212024 6.209530 6.789814 0.000000 8.017202 6.092421 7.199135 7.694349 6.072490 6.076523 7.206779 5.431249 9.428392 8.129595 6.001555 5.218078 5.856510 7.215488 6.966880 8.138190 8.030670 3.787238 1.416282 2.445959 2.445306 3.719355 3.718916 4.214513 2.575304 0.000000 7.381679 4.901685 6.413246 6.776790 5.294014 4.984953 6.162276 4.470150 8.747038 7.631299 4.827572 4.005257 4.788834 6.046618 5.977988 7.022221 6.994258 2.574417 2.629106 3.549577 3.548064 4.882309 4.881202 5.427337 1.362480 1.212825 0.000000 2.707391 4.541659 2.178965 1.088381 3.426439 3.409088 2.139539 3.890233 2.529215 4.132326 6.861695 5.681647 7.851250 7.240941 9.024527 8.503178 9.317692 6.206012 9.787898 11.039726 9.821998 12.177597 11.092438 12.203504 6.860384 8.653216 7.754893 0.000000 2.713025 4.638014 2.178274 3.427532 1.088012 3.406055 3.889961 2.140003 4.129141 2.526431 6.594385 5.147627 7.569141 7.189549 8.896538 8.577770 9.344229 4.835039 6.842540 7.945685 6.936031 8.972957 8.098166 9.042537 4.903162 5.924407 5.314535 4.339285 0.000000 4.620920 2.591526 3.429020 2.156283 3.893661 2.166803 1.091684 3.419177 4.890029 5.878482 4.668831 3.765346 5.651105 4.982519 6.710245 6.162423 6.934321 4.677052 9.186796 10.309011 9.523169 11.582025 10.892711 11.847573 5.623455 7.876207 6.787281 2.466803 4.981513 0.000000 4.614542 2.769669 3.422169 3.892175 2.149257 2.169336 3.423370 1.090251 5.868618 4.880279 4.281516 2.912495 5.261952 4.927558 6.548047 6.283804 6.984982 2.609177 5.951299 6.898850 6.500462 8.148927 7.816648 8.554187 2.941754 4.719817 3.769653 4.980457 2.453258 4.323023 0.000000 2.181166 6.550321 2.849374 3.105630 4.057748 5.258299 4.386549 5.110481 1.101069 2.864410 8.941537 7.674934 10.072083 9.178288 11.272560 10.486446 11.462253 8.043164 10.979773 12.199889 10.891292 13.223029 12.033870 13.148859 8.539984 10.001394 9.253483 2.754096 4.444153 4.962495 6.059596 0.000000 2.130284 6.303900 2.735655 2.618521 4.137061 5.023547 3.949583 5.085542 1.104610 3.402656 8.652481 7.371345 9.616011 9.085601 10.845195 10.381720 11.194965 7.677790 10.507129 11.814132 10.313902 12.821482 11.462660 12.663309 8.133585 9.543269 8.814797 1.937406 4.697912 4.398522 6.123251 1.790326 0.000000 2.127448 7.510490 3.399175 3.920809 4.580603 6.131701 5.309163 5.815450 1.102197 2.624297 9.875305 8.506930 10.871841 10.319210 12.151884 11.663755 12.515792 8.634015 10.828454 12.115843 10.511812 13.009580 11.540037 12.747635 8.929103 10.015723 9.433074 3.541986 4.751782 5.945124 6.724151 1.788802 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0.000000 8.834816 3.855355 7.518753 7.079328 6.817443 4.937288 5.861285 5.533435 9.810613 9.614693 2.167147 2.721451 1.089811 3.419633 2.158961 3.890230 3.410974 2.676719 6.374175 6.943688 7.306969 8.269282 8.574694 9.002040 3.178285 5.113545 4.115476 7.856752 7.431569 5.815044 5.231226 10.118460 9.526194 10.747281 9.181587 9.893132 10.583020 0.000000 7.962906 2.693421 6.554374 5.985094 5.987228 3.921267 4.717509 4.722953 8.643180 8.653711 2.164221 2.715956 3.418975 1.091433 3.891420 2.164738 3.414253 3.968633 8.988393 9.584353 9.930141 10.977290 11.278679 11.754837 5.104426 7.597228 6.414876 6.724865 6.723434 4.591199 4.612683 8.465234 8.541497 9.722436 8.566124 8.472681 9.730976 4.319953 0.000000 11.091217 5.675733 9.722198 9.142150 9.055146 6.980026 7.816951 7.708588 11.967813 11.896899 3.409787 4.664576 2.155914 3.888668 1.088605 3.408809 2.160011 4.953531 8.300967 8.566877 9.366425 9.824712 10.524990 10.733337 5.476688 7.172470 6.299573 9.845871 9.699647 7.556402 7.373154 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2.459713 0.000000 11.970395 9.922235 11.203038 11.947945 9.768311 10.039079 11.423850 9.135180 13.432635 11.463145 9.467671 8.920913 8.777965 10.885520 9.643976 11.591294 11.033874 7.512003 2.462176 1.408641 2.829719 0.000000 10.548947 9.697764 10.014588 10.987533 8.618512 9.470076 10.737568 8.314750 12.015539 9.810650 9.848812 8.958179 9.492827 11.251370 10.598621 12.194752 11.906129 7.534359 2.461995 2.829555 1.408785 2.448406 0.000000 11.799690 10.442109 11.180164 12.068649 9.761438 10.374078 11.701915 9.320384 13.269384 11.130784 10.285047 9.566291 9.741664 11.705489 10.715698 12.523774 12.079245 8.133914 2.847189 2.450576 2.450768 1.415695 1.415722 0.000000 7.227989 3.647432 6.034955 6.278630 4.763396 3.988319 5.419606 3.573732 8.513383 7.427455 3.596861 2.683157 3.611260 4.969409 4.969032 6.024864 6.033380 1.250257 4.036643 4.906897 4.933533 6.282485 6.303303 6.883679 0.000000 8.583776 6.195422 7.651145 8.262586 6.229038 6.275620 7.668564 5.434417 10.008128 8.345392 6.087809 5.292516 5.750526 7.497400 6.923134 8.426489 8.184800 3.859697 1.427300 2.479123 2.482944 3.766603 3.769154 4.274484 2.609464 0.000000 7.853122 4.968043 6.798267 7.261811 5.418324 5.141603 6.557641 4.448761 9.228091 7.807585 4.882396 4.044665 4.670587 6.281201 5.928841 7.261781 7.120255 2.611769 2.675180 3.610228 3.625875 4.958884 4.970306 5.522315 1.361548 1.247933 0.000000 2.725068 4.531651 2.200441 1.093285 3.453671 3.457629 2.152276 3.921638 2.532355 4.189012 6.884033 5.822488 8.246132 6.772511 9.309852 8.032274 9.223599 6.523938 10.578687 11.829694 10.720506 13.038943 12.046554 13.144978 7.343618 9.355811 8.349627 0.000000 2.718188 4.696149 2.197458 3.451613 1.093838 3.448615 3.899962 2.148067 4.182082 2.527613 6.736180 5.239036 7.628447 7.489916 9.011617 8.891464 9.581023 4.863767 6.849470 8.235431 6.660776 9.252377 7.890470 9.107814 4.911527 5.915236 5.296356 4.374853 0.000000 4.632543 2.523832 3.456556 2.170367 3.900922 2.160600 1.094848 3.421978 4.922175 5.928038 4.618981 3.849003 6.030315 4.322982 6.965265 5.551958 6.771047 4.919728 9.765223 10.840088 10.230810 12.165537 11.628588 12.531323 5.999307 8.400265 7.232379 2.484589 4.994404 0.000000 4.613286 2.863486 3.450854 3.920087 2.148815 2.195006 3.439543 1.091689 5.916371 4.886871 4.456547 2.970627 5.221101 5.419419 6.619744 6.773813 7.297156 2.420720 5.595124 6.818192 5.915284 8.049473 7.304192 8.266899 2.614795 4.342729 3.374852 5.013219 2.443164 4.335679 0.000000 2.143689 6.485711 2.822295 2.874918 4.179638 5.238712 4.202677 5.186426 1.108682 3.280345 8.880284 7.682934 10.183754 8.900094 11.328682 10.188440 11.338578 8.128328 11.406950 12.746512 11.288440 13.826681 12.501879 13.721564 8.729054 10.349807 9.516781 2.336630 4.673660 4.713215 6.186093 0.000000 2.142635 6.470708 2.814042 2.860490 4.172927 5.224938 4.187284 5.176358 1.108477 3.286939 8.864241 7.667607 10.161362 8.891080 11.306371 10.178365 11.321853 8.114190 11.403804 12.755338 11.274861 13.837006 12.492091 13.723453 8.717242 10.343622 9.507867 2.321204 4.670849 4.696665 6.177131 1.793395 0.000000 2.109611 7.552288 3.386529 3.962536 4.575643 6.204946 5.359482 5.832317 1.101062 2.574924 9.969915 8.663558 11.208145 10.136626 12.430164 11.471309 12.557607 8.907049 11.562569 12.959515 11.246870 13.932363 12.363131 13.665563 9.336313 10.642695 9.950403 3.620302 4.731466 6.023171 6.721959 1.787342 1.786929 0.000000 2.143536 6.579325 2.821722 4.179608 2.871291 5.228709 5.168881 4.197053 3.284186 1.108524 8.774115 7.305030 9.745477 9.380897 11.104415 10.783036 11.582134 7.049500 8.616325 10.038761 8.155230 10.907168 9.211732 10.542657 7.103914 7.867682 7.393859 4.681176 2.325187 6.188700 4.664588 4.163871 3.764220 3.345142 0.000000 2.143844 6.580484 2.821880 4.178555 2.873210 5.229721 5.168438 4.199056 3.283510 1.108575 8.776435 7.308032 9.755473 9.374615 11.113181 10.777357 11.583644 7.054497 8.617868 10.024288 8.174346 10.892447 9.226922 10.540918 7.109110 7.871016 7.398392 4.678799 2.328496 6.187645 4.667347 3.754711 4.166802 3.350125 1.793575 0.000000 2.109194 7.601238 3.387500 4.575393 3.964824 6.202965 5.821033 5.364638 2.574269 1.101090 9.920416 8.480169 10.992753 10.379321 12.322284 11.775641 12.686902 8.374143 10.101118 11.524393 9.598111 12.368796 10.606049 11.957588 8.523365 9.363366 8.872118 4.737367 3.615998 6.740102 5.987959 3.341797 3.352588 2.131251 1.786633 1.786675 0.000000 9.262156 4.081528 7.915155 7.668004 6.924928 5.193159 6.438962 5.541316 10.336076 9.779651 2.181953 2.764170 1.095414 3.441167 2.174523 3.917157 3.440472 2.515613 6.011089 6.305292 7.238222 7.687855 8.466493 8.669400 2.884861 4.759179 3.757762 8.585132 7.378495 6.546018 4.935526 10.394388 10.367678 11.299798 9.543102 9.559843 10.876491 0.000000 7.678099 2.435889 6.332567 5.350598 6.133620 3.662843 3.967569 4.973064 8.212437 8.763848 2.161743 2.701220 3.427484 1.093896 3.917562 2.189413 3.452507 4.118961 9.378579 10.087525 10.268514 11.494480 11.653026 12.218687 5.357828 7.956332 6.712994 5.843761 7.089768 3.363298 5.268139 8.011352 8.009483 9.306809 8.840379 8.827086 9.719216 4.330762 0.000000 11.413761 5.853430 10.030266 9.545964 9.195786 7.168114 8.202020 7.795386 12.351224 12.075167 3.450903 4.720253 2.173975 3.919924 1.095993 3.439612 2.179420 4.925743 8.088640 8.062272 9.422014 9.344342 10.534851 10.507257 5.379306 6.995769 6.141410 10.332986 9.756031 8.022901 7.326048 12.314646 12.288577 13.372542 11.883738 11.897146 13.159369 2.498345 5.013492 0.000000 10.188595 4.866366 8.852847 7.821932 8.635735 6.167248 6.459794 7.422073 10.653445 11.288547 3.448866 4.699872 3.917868 2.171648 3.438223 1.096123 2.180952 5.926962 10.851479 11.291618 11.933523 12.684976 13.257122 13.608500 7.043748 9.488113 8.308151 8.210640 9.561197 5.738934 7.575370 10.396040 10.391009 11.753329 11.348595 11.337618 12.240227 5.013279 2.524735 4.347129 0.000000 11.816072 6.158739 10.428799 9.621470 9.907340 7.557537 8.223079 8.555528 12.499122 12.730962 3.944819 5.444321 3.444179 3.444640 2.182221 2.185267 1.095975 6.230585 10.318263 10.443864 11.578419 11.766078 12.779418 12.871933 7.053868 9.101570 8.084707 10.192460 10.675983 7.719639 8.391504 12.328715 12.311900 13.580621 12.667156 12.668412 13.759940 4.345929 4.361932 2.514732 2.515794 0.000000 11.274022 8.319995 10.308871 10.829078 8.898342 8.675196 10.101224 8.010988 12.691132 11.028238 7.532257 7.188202 6.715874 8.930916 7.503654 9.533705 8.903020 5.853362 2.182165 1.094909 3.449424 2.179633 3.924438 3.445570 4.715301 2.698187 3.571026 11.917483 8.610029 10.712617 6.928819 12.997714 13.013346 13.336882 10.539151 10.514885 12.032842 5.623004 9.629489 7.171195 10.628857 9.605686 0.000000 8.380392 7.835753 7.840381 8.839295 6.451307 7.452340 8.661051 6.224202 9.848459 7.691674 8.355699 7.270199 8.265057 9.703234 9.520591 10.788738 10.715306 5.904332 2.182087 3.449614 1.094969 3.924664 2.179723 3.445738 4.764570 2.704759 3.599331 9.889213 5.714206 9.594882 5.261084 10.342549 10.316665 10.225378 7.104209 7.143243 8.534289 7.346338 9.962409 9.668365 11.804510 11.681798 4.350220 0.000000 13.006423 10.689412 12.200946 12.894407 10.766621 10.903518 12.307123 10.070327 14.464036 12.532277 10.031725 9.618437 9.217363 11.434619 9.956347 12.034473 11.363882 8.241794 3.452544 2.170541 3.925215 1.095496 3.441829 2.180342 7.044922 4.647055 5.772673 13.987315 10.289550 13.003151 8.979741 14.837809 14.855162 14.986382 11.982361 11.958702 13.448099 8.124488 12.114461 9.542543 13.129365 12.018574 2.507082 5.020158 0.000000 10.598509 10.317428 10.202434 11.276331 8.853379 9.958920 11.156340 8.717417 12.048822 9.727987 10.663794 9.680071 10.400018 12.047426 11.552176 13.050940 12.832741 8.278266 3.452502 3.925098 2.170886 3.441733 1.095544 2.180189 7.078169 4.650978 5.790373 12.306262 8.026147 12.099650 7.766602 12.578825 12.561838 12.301244 9.110813 9.138296 10.437292 9.399463 12.380859 11.536639 14.097785 13.734067 5.019980 2.507412 4.348011 0.000000 12.725064 11.533820 12.162227 13.091018 10.754177 11.445361 12.761103 10.365898 14.192548 11.987225 11.369843 10.661640 10.799229 12.790888 11.740743 13.591184 13.115158 9.229331 3.942642 3.442281 3.442467 2.182199 2.182221 1.095453 7.979103 5.369937 6.617760 14.160962 10.056625 13.604477 9.322546 14.662096 14.665497 14.542282 11.387074 11.384378 12.769399 9.720743 13.312225 11.490292 14.678450 13.884932 4.350500 4.350628 2.513167 2.512881 0.000000 0.1458473 0.0944789 0.0573862 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= 286 287 287 288 288 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 15108 LenP2D= 45416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1072.20200234014 -1072.33003073965 -0.128028399509 -1072.50291858163 -0.172887841983 -1072.50697049200 -0.004051910369 -1072.54756048162 -0.040589989614 -1072.55295743078 -0.005396949169 -1072.55405346064 -0.001096029851 -1072.55411186632 -0.000058405682 -1072.55412941297 -0.000017546656 -1072.55412497252 0.000004440449 -1072.55413607625 -0.000011103731 -1072.55412640854 0.000009667715 -1072.55413788830 -0.000011479764 -1072.55413827088 -0.000000382576 -1072.55413827627 -0.000000005391 -1072.55413827698 -0.000000000709 -1072.55413827714 -0.000000000161 -1072.55413827715 -0.000000000010 -1072.55413828 18 1.067924261013e+03 -6.441138490794e+03 2.325687103090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. -1.30993360e+00 7.87951150e-01 -3.30180704e-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 46 47 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010698215 0.012945264 -0.016996819 0.005377342 0.029865006 0.006240284 -0.015200328 0.011281802 0.008359863 0.001475446 0.005743206 0.004611340 -0.004571275 0.001004195 -0.004774479 0.015044688 -0.016554202 0.000402211 0.005694392 0.000630789 0.000965938 -0.003916215 -0.005440041 -0.004380843 -0.008192898 -0.005903031 0.011940631 -0.009178241 -0.006620523 0.011039075 -0.008490548 0.008301871 -0.000686597 -0.002555250 -0.024556639 -0.004305425 -0.006314026 -0.003231962 0.001635400 0.004352368 0.007635449 -0.003645787 -0.001816001 -0.008269257 0.005604303 0.007750721 0.003539244 -0.004918944 0.007152225 -0.008721974 0.000582989 0.054236079 0.022241421 0.005571041 0.011050474 0.003776393 0.000745850 0.001496041 -0.007738310 -0.005382019 -0.004123040 0.006942900 0.005222652 -0.000110496 -0.008616370 -0.005979461 -0.005983026 0.006589769 0.005616240 -0.011379575 -0.003876135 -0.000752918 -0.058597629 -0.020617584 -0.003167660 -0.046584704 -0.015843077 -0.003194664 0.054169441 0.018275683 0.003527543 0.001645705 0.000884958 0.001589014 -0.001270023 -0.000519796 -0.002405079 0.001884341 -0.001770766 -0.000436760 -0.000276957 -0.001566106 -0.001984996 0.004788103 0.000328189 -0.005049844 -0.000935596 0.002501286 -0.001329999 -0.001400341 -0.000310164 -0.000912961 -0.000189576 0.002726577 -0.000546814 0.005205711 0.000521910 -0.004690385 0.000703397 0.000865937 0.001366825 -0.003733134 -0.000083167 0.001321304 -0.001429629 0.002474960 -0.000466877 -0.000590552 -0.004112633 0.002700981 0.004083741 0.000373338 -0.002642668 0.003461802 -0.003813145 -0.000134203 0.003135158 -0.001123264 -0.001276604 0.001615513 0.002609090 0.001555648 -0.000918183 -0.003377441 -0.002199474 -0.003026155 0.002042438 0.001937690 -0.004237505 -0.001436085 -0.000274540 0.058597629 0.011440083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.57552480909 -1072.57579601373 -0.000271204642 -1072.57579814509 -0.000002131363 -1072.57578601471 0.000012130386 -1072.57578519222 0.000000822485 -1072.57577776815 0.000007424077 -1072.57579476848 -0.000017000336 -1072.57579620987 -0.000001441387 -1072.57579622660 -0.000000016733 -1072.57579622692 -0.000000000314 -1072.57579622723 -0.000000000314 -1072.57579622722 0.000000000011 -1072.57579623 12 1.066826088759e+03 -6.388116458580e+03 2.299817230735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.036960 -13.988366 -9.954613 -9.952428 -9.943305 -9.939984 -9.939782 -9.932018 -9.930839 -9.927488 -9.926583 -9.922911 -9.920116 -9.919675 -9.918620 -9.917988 -9.917658 -9.906517 -9.902514 -9.900789 -9.900497 -9.899520 -9.896753 -9.895928 -9.894954 -9.894114 -9.888772 -0.878952 -0.844312 -0.791806 -0.769863 -0.756960 -0.732625 -0.711649 -0.694385 -0.686796 -0.685164 -0.668399 -0.663739 -0.661735 -0.659742 -0.619171 -0.592691 -0.571061 -0.556696 -0.547979 -0.545601 -0.532243 -0.522627 -0.505006 -0.488578 -0.482809 -0.466034 -0.456480 -0.441638 -0.438206 -0.425144 -0.416274 -0.406120 -0.401268 -0.395994 -0.386622 -0.384873 -0.382452 -0.377659 -0.375017 -0.372282 -0.363174 -0.360098 -0.356413 -0.349191 -0.347807 -0.343254 -0.327037 -0.324972 -0.318390 -0.310983 -0.306213 -0.300702 -0.298206 -0.291904 -0.286214 -0.268454 -0.247762 -0.238251 -0.224818 -0.220668 -0.215103 -0.209942 -0.204158 -0.191860 -0.162004 -0.103091 -0.062991 -0.053382 -0.047841 -0.032516 -0.025207 -0.015946 -0.001778 0.044135 0.060524 0.074064 0.082158 0.086658 0.089811 0.090436 0.102262 0.108314 0.110427 0.113247 0.123071 0.127673 0.128313 0.130296 0.132878 0.133496 0.137733 0.140907 0.148765 0.149547 0.152218 0.152826 0.160574 0.163066 0.171470 0.174746 0.175537 0.177333 0.187874 0.191050 0.198244 0.205210 0.207078 0.208025 0.215785 0.219970 0.226934 0.228292 0.233763 0.243436 0.247633 0.250753 0.260038 0.265959 0.273871 0.281237 0.289376 0.291268 0.291886 0.294754 0.299286 0.309392 0.310289 0.316218 0.317932 0.320402 0.322032 0.324541 0.330029 0.333015 0.340132 0.344341 0.346075 0.349611 0.351037 0.352855 0.361223 0.364675 0.366579 0.366804 0.369500 0.378154 0.378712 0.380688 0.384031 0.385595 0.396154 0.399133 0.401543 0.405265 0.405687 0.410093 0.417235 0.418200 0.426661 0.427157 0.429257 0.431948 0.437776 0.439763 0.450630 0.453398 0.456285 0.469435 0.474086 0.478054 0.478269 0.482378 0.488058 0.501225 0.512770 0.536383 0.542772 0.556180 0.571132 0.575358 0.583473 0.584313 0.598840 0.606348 0.607948 0.622974 0.630001 0.637486 0.639830 0.646694 0.648967 0.653951 0.661413 0.667768 0.676431 0.691859 0.702308 0.722836 0.730007 0.735584 0.744254 0.751309 0.768322 0.776635 0.815238 0.827221 0.833671 0.875538 0.880752 0.900890 0.905010 0.910322 0.919151 0.927982 0.937985 0.939330 0.948627 0.963949 0.969128 0.992479 1.010498 1.020084 1.025597 1.034888 1.040111 1.046197 1.049913 1.072721 1.079345 1.086527 1.090380 1.093307 1.114592 1.115133 1.129086 1.139840 1.144472 1.150003 1.156470 1.199834 1.219306 1.229537 1.234068 1.264483 1.289464 1.290705 1.304597 1.319812 1.340395 1.371892 1.396558 1.465334 1.481213 1.501053 1.509231 1.592412 22.237244 22.313977 22.404678 22.426355 22.516393 22.521943 22.539650 22.559484 22.563820 22.570423 22.581268 22.590356 22.603875 22.632931 22.645003 22.667521 22.672832 22.699193 22.724820 22.741284 22.757125 22.789476 22.800134 22.845178 22.864683 31.535748 31.591982 22.047321 22.044923 15.955134 15.957039 15.954947 15.957744 15.957782 15.949685 15.950633 15.953344 15.955916 15.951565 15.954643 15.954693 15.956014 15.955979 15.956007 15.953687 15.954326 15.953601 15.954523 15.954085 15.955968 15.955749 15.955750 15.954378 15.954135 1.834302 1.883908 1.505774 1.515230 1.556218 1.749859 1.690657 1.664940 1.613510 1.473017 1.680207 1.590714 1.662175 1.706380 1.668588 1.660842 1.648055 1.452783 1.462786 1.549729 1.535762 1.561214 1.502238 1.147977 1.218709 1.448802 1.200899 1.339826 1.409442 1.006390 1.358010 1.393535 1.223019 1.284484 1.433539 1.185701 1.429217 1.163158 0.996764 1.257168 1.338151 1.201143 1.041640 1.190612 0.961505 1.557727 0.986877 1.427236 1.287289 1.019293 1.261359 1.419783 1.133904 1.388583 1.375539 1.168505 1.200710 1.136509 1.134380 1.407792 1.149675 1.306350 1.322882 1.885591 1.484907 1.508379 1.478657 1.549189 1.380049 1.370360 1.377934 1.496959 1.650065 1.741371 1.456040 1.152323 1.109460 1.211055 1.296255 1.451443 1.702036 0.929604 1.234624 1.709468 1.148408 1.226712 1.624632 1.286015 0.895774 1.245377 1.203446 1.249014 1.277580 1.224380 1.332944 1.890884 1.443621 1.243254 1.355322 1.372220 1.404094 2.052756 1.295020 1.947053 1.445057 0.843134 1.573489 1.017991 1.288048 1.303591 1.171838 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 1.15908 0.83121 0.80917 0.70377 0.93621 0.94371 1.21174 0.04938 0.07330 0.43135 1.15965 0.83036 0.87602 0.74987 1.17030 0.93330 0.84122 0.31482 -0.12035 0.29537 1.17442 0.81408 0.76777 0.32679 0.92687 0.85184 0.78469 -0.15005 -0.10151 0.19092 1.17431 0.81411 0.74576 0.52876 0.89414 0.93910 0.80639 0.03701 0.10772 0.28584 1.17431 0.81405 0.74536 0.55022 0.92998 0.90407 0.80098 0.14546 0.01922 0.28291 1.17433 0.81409 0.75824 0.38930 0.90507 0.86765 0.82199 -0.06913 -0.06065 0.22103 1.17443 0.81393 0.75603 0.57869 0.94603 0.91774 0.73182 0.19761 0.07086 0.22927 1.17439 0.81392 0.75460 0.55081 0.92033 0.94575 0.74445 0.04419 0.07155 0.23838 1.17425 0.81439 0.73367 0.70632 0.91118 0.82236 0.95312 0.18018 0.13387 0.21542 1.17425 0.81439 0.73367 0.70638 0.77556 0.95792 0.95332 0.08571 0.22930 0.21550 1.17439 0.81376 0.75468 0.47723 0.90878 0.90900 0.77278 -0.14712 -0.20356 0.22467 1.17432 0.81389 0.75910 0.41850 0.88538 0.89491 0.81262 0.09975 0.00279 0.21380 1.17438 0.81398 0.75153 0.56706 0.94644 0.91245 0.75246 0.16267 0.04463 0.24351 1.17438 0.81398 0.75332 0.56160 0.90814 0.96138 0.74028 0.07522 0.17839 0.22580 1.17441 0.81412 0.75404 0.52299 0.91343 0.93627 0.75616 -0.03450 0.15071 0.25073 1.17441 0.81412 0.75377 0.52878 0.93746 0.91358 0.75397 0.15247 -0.05160 0.25274 1.17443 0.81415 0.75574 0.53226 0.92402 0.92351 0.75106 0.06419 0.05799 0.24770 1.17447 0.81363 0.75721 0.38603 0.94395 0.80646 0.80046 -0.00248 0.18264 0.20612 1.17432 0.81394 0.75500 0.44301 0.89345 0.92450 0.80275 -0.11503 -0.24248 0.20951 1.17441 0.81399 0.75399 0.56442 0.93933 0.90829 0.75300 0.14217 0.11199 0.23510 1.17441 0.81399 0.75372 0.56265 0.90892 0.93734 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C 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 -0.148921 -0.050561 0.414180 -0.333152 -0.366585 0.178086 -0.416408 -0.258369 -0.644750 -0.646003 0.315392 -0.075051 -0.369105 -0.392497 -0.238369 -0.229705 -0.245058 -0.068482 0.341027 -0.396682 -0.397052 -0.220524 -0.221463 -0.241123 0.040972 -0.067624 -0.002763 0.238489 0.235981 0.253317 0.241819 0.238890 0.239114 0.218537 0.238814 0.238929 0.219108 0.237246 0.274904 0.222533 0.222837 0.225101 0.251287 0.248249 0.232019 0.230696 0.232718 0.00000 -1.61234253e+00 1.73047479e+00 -4.70623609e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0982 4.3984 -0.1196 6.0129 -131.3824 -99.0765 -168.1918 2.0752 2.3556 3.5499 1.5011 33.8071 -35.3082 2.0752 2.3556 3.5499 -57.4411 218.9598 10.4706 -27.6864 -51.4033 -8.3801 21.3954 11.1530 3.7661 -10.2884 -10240.8434 -8924.7683 -307.6984 -827.3573 -300.0382 -1029.1286 -162.2767 -526.4895 -369.7509 -3356.3907 -2297.9531 -2167.1800 -24.5792 -62.9431 -439.8732 0 -1072.5757962 6.564E-9 2.481E-5 1.1160668,25.1347325,-26.2507993,1.5428754,1.7513254,2.6392832 C01 [X(C25H20N2)] -1.6123425 1.7304748 -0.0470624 @ 0.000002495 0.000002227 0.000018857 -0.000058558 -0.000107108 0.000039702 -0.000028164 0.000055423 -0.000020227 0.000022458 -0.000039785 -0.000005115 0.000006106 -0.000019074 -0.000013633 0.000056085 -0.000026288 -0.000021812 -0.000011856 0.000031853 -0.000005234 -0.000006869 0.000012016 0.000002996 -0.000032450 -0.000044924 -0.000031425 0.000034808 -0.000005870 -0.000021973 -0.000025027 -0.000058541 -0.000008499 0.000057191 0.000143688 -0.000021602 0.000003136 0.000016895 0.000009347 0.000008130 0.000005727 -0.000008777 -0.000011251 0.000017908 0.000001775 -0.000005096 0.000003877 0.000004143 0.000012842 0.000008142 -0.000007326 -0.000045301 -0.000046833 -0.000006959 0.000025670 0.000050761 0.000004404 -0.000015153 -0.000025633 -0.000006758 -0.000018343 -0.000012817 -0.000001918 0.000010527 0.000004778 0.000005173 0.000006439 -0.000005271 0.000004104 -0.000004489 0.000002015 0.000000959 0.000059053 0.000036377 0.000003057 0.000030943 -0.000004097 0.000013179 -0.000058883 -0.000032618 -0.000001671 0.000003791 -0.000007772 0.000009351 -0.000001089 -0.000004953 0.000014462 0.000002538 -0.000007655 0.000003260 -0.000003503 0.000001125 0.000005408 -0.000005184 0.000004073 0.000008099 0.000002283 0.000013921 0.000007407 0.000001417 0.000008045 -0.000002998 -0.000005484 -0.000003663 0.000005459 0.000000371 0.000010020 0.000008470 -0.000005196 0.000003476 -0.000001349 -0.000002571 -0.000006386 0.000000866 0.000003575 0.000014560 0.000006569 -0.000001424 0.000003881 0.000001946 -0.000004006 0.000006461 -0.000004129 -0.000008866 0.000000819 0.000003168 0.000000335 0.000005318 0.000001776 0.000003817 -0.000002929 -0.000000042 -0.000001608 0.000000806 0.000003486 0.000001805 -0.000002534 0.000001408 0.000004555 0.000000560 0.000002617 328.2808999999998 AuxInfo=1/0/N:9,10,24,17,22,23,15,16,27,25,20,21,26,13,14,18,7,8,4,5,19,11,6,3,12,2,1/E:(1,2)(5,6)(7,8)(11,12)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.2,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:47NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4s6;s5s6;s1;s1;;s2s11;s11;s11;s13;s14;s15s16;s12;;s19;s19;s20;s21;s22s23;s18;s19;s25s26;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259279 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C25H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2808999999998 0 1 AuxInfo=1/0/N:9,10,24,17,22,23,15,16,27,25,20,21,26,13,14,18,7,8,4,5,19,11,6,3,12,2,1/E:(1,2)(5,6)(7,8)(11,12)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.2,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:47NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4s6;s5s6;s1;s1;;s2s11;s11;s11;s13;s14;s15s16;s12;;s19;s19;s20;s21;s22s23;s18;s19;s25s26;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8754.inp" -scrdir="/scratch/" chk=000259279-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 000259279 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 14 14 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 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| 0.000151 0.000040 0.092515 0.025246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.425379e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1948.8973083449 310 728 310 92 92 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 47 47 47 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 0 0 328.2808999999998 AuxInfo=1/0/N:9,10,24,17,22,23,15,16,27,25,20,21,26,13,14,18,7,8,4,5,19,11,6,3,12,2,1/E:(1,2)(5,6)(7,8)(11,12)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.2,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:47NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4s6;s5s6;s1;s1;;s2s11;s11;s11;s13;s14;s15s16;s12;;s19;s19;s20;s21;s22s23;s18;s19;s25s26;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.681712 0.000000 1.394571 4.287935 0.000000 2.466239 3.693723 1.434239 0.000000 2.466112 3.803970 1.434977 2.451483 0.000000 4.291312 1.399323 2.896749 2.480863 2.471161 0.000000 3.738657 2.379643 2.460136 1.398405 2.806314 1.431303 0.000000 3.748618 2.556419 2.474554 2.828606 1.400507 1.434247 2.439229 0.000000 1.469778 6.510620 2.481980 2.877706 3.809777 5.189275 4.276107 4.956369 0.000000 1.469758 6.578396 2.484004 3.810903 2.880293 5.186689 4.943782 4.280617 2.541345 0.000000 8.068103 2.419915 6.674293 6.102922 6.006212 3.780218 4.751736 4.631775 8.930530 8.864710 0.000000 6.694105 1.334363 5.310516 4.923830 4.538283 2.472869 3.675252 3.150147 7.659871 7.411287 1.499595 0.000000 9.240524 3.726050 7.858400 7.415601 7.031735 5.007024 6.098992 5.631538 10.195476 9.911985 1.421905 2.548179 0.000000 8.397368 2.818036 7.018741 6.177173 6.621660 4.192188 4.778803 5.341903 9.054832 9.377158 1.422289 2.529332 2.446820 0.000000 10.512715 4.881252 9.121157 8.558620 8.374159 6.233810 7.195594 6.978363 11.391722 11.251185 2.461493 3.842363 1.411652 2.823940 0.000000 9.777448 4.226364 8.406093 7.509137 8.029956 5.597776 6.114927 6.743707 10.381370 10.780217 2.458571 3.826612 2.821748 1.408406 2.444099 0.000000 10.760897 5.089072 9.370233 8.607231 8.819706 6.488312 7.210269 7.463246 11.483306 11.651672 2.848845 4.348360 2.450357 2.451659 1.413590 1.416911 0.000000 6.832305 2.468841 5.527666 5.508389 4.440521 3.072757 4.476315 3.084306 7.994115 7.275082 2.495871 1.433308 2.883959 3.800947 4.295496 4.954277 5.161533 0.000000 9.563994 7.609656 8.754339 9.487920 7.319452 7.621855 8.989654 6.678207 11.018485 9.146405 7.480142 6.719533 7.047378 8.896005 8.137877 9.778587 9.449917 5.286892 0.000000 10.941901 8.553063 10.081305 10.736472 8.650045 8.734724 10.137299 7.909616 12.388012 10.562616 8.059604 7.525583 7.391428 9.477901 8.300998 10.199258 9.679056 6.125035 1.429044 0.000000 9.357617 8.290249 8.734869 9.650907 7.320016 8.071010 9.353238 6.941011 10.827333 8.732109 8.505968 7.569800 8.231217 9.897694 9.397793 10.883128 10.666950 6.152439 1.428749 2.459713 0.000000 11.970395 9.922236 11.203038 11.947945 9.768311 10.039079 11.423850 9.135180 13.432635 11.463145 9.467672 8.920913 8.777965 10.885520 9.643977 11.591294 11.033874 7.512003 2.462176 1.408641 2.829720 0.000000 10.548946 9.697764 10.014588 10.987533 8.618512 9.470076 10.737568 8.314750 12.015539 9.810650 9.848812 8.958179 9.492827 11.251370 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8.049473 7.304192 8.266899 2.614796 4.342729 3.374852 5.013219 2.443164 4.335678 0.000000 2.143688 6.485710 2.822294 2.874917 4.179637 5.238712 4.202677 5.186426 1.108683 3.280346 8.880284 7.682933 10.183754 8.900095 11.328682 10.188440 11.338578 8.128327 11.406949 12.746511 11.288440 13.826681 12.501879 13.721564 8.729054 10.349806 9.516780 2.336630 4.673660 4.713215 6.186092 0.000000 2.142636 6.470708 2.814043 2.860490 4.172928 5.224939 4.187285 5.176359 1.108478 3.286939 8.864241 7.667607 10.161362 8.891081 11.306372 10.178365 11.321853 8.114190 11.403804 12.755339 11.274861 13.837007 12.492092 13.723453 8.717243 10.343622 9.507867 2.321204 4.670850 4.696665 6.177131 1.793396 0.000000 2.109611 7.552288 3.386529 3.962536 4.575643 6.204946 5.359482 5.832317 1.101061 2.574924 9.969915 8.663558 11.208145 10.136627 12.430164 11.471308 12.557607 8.907049 11.562569 12.959515 11.246870 13.932364 12.363131 13.665564 9.336314 10.642695 9.950403 3.620302 4.731467 6.023172 6.721959 1.787342 1.786929 0.000000 2.143535 6.579324 2.821722 4.179608 2.871290 5.228708 5.168881 4.197052 3.284186 1.108524 8.774114 7.305030 9.745476 9.380897 11.104415 10.783035 11.582134 7.049499 8.616325 10.038761 8.155229 10.907168 9.211731 10.542657 7.103914 7.867682 7.393858 4.681175 2.325187 6.188699 4.664587 4.163871 3.764220 3.345142 0.000000 2.143844 6.580484 2.821880 4.178555 2.873210 5.229721 5.168438 4.199056 3.283510 1.108575 8.776435 7.308032 9.755473 9.374615 11.113182 10.777357 11.583645 7.054497 8.617868 10.024288 8.174346 10.892447 9.226922 10.540918 7.109110 7.871016 7.398392 4.678799 2.328497 6.187645 4.667347 3.754710 4.166803 3.350125 1.793576 0.000000 2.109194 7.601239 3.387500 4.575394 3.964824 6.202965 5.821033 5.364638 2.574269 1.101090 9.920416 8.480169 10.992754 10.379322 12.322285 11.775642 12.686903 8.374143 10.101118 11.524393 9.598111 12.368797 10.606049 11.957588 8.523365 9.363366 8.872118 4.737368 3.615999 6.740103 5.987959 3.341797 3.352589 2.131251 1.786634 1.786675 0.000000 9.262156 4.081529 7.915155 7.668004 6.924929 5.193159 6.438962 5.541316 10.336076 9.779651 2.181953 2.764170 1.095414 3.441167 2.174523 3.917156 3.440472 2.515613 6.011090 6.305293 7.238222 7.687855 8.466494 8.669401 2.884861 4.759179 3.757762 8.585132 7.378495 6.546018 4.935527 10.394388 10.367679 11.299798 9.543102 9.559844 10.876491 0.000000 7.678099 2.435889 6.332567 5.350599 6.133621 3.662843 3.967569 4.973065 8.212438 8.763849 2.161742 2.701220 3.427484 1.093896 3.917562 2.189412 3.452506 4.118961 9.378579 10.087525 10.268514 11.494480 11.653026 12.218686 5.357828 7.956331 6.712994 5.843762 7.089769 3.363299 5.268140 8.011353 8.009484 9.306810 8.840379 8.827087 9.719217 4.330761 0.000000 11.413761 5.853431 10.030266 9.545964 9.195786 7.168114 8.202020 7.795386 12.351224 12.075168 3.450904 4.720253 2.173975 3.919924 1.095993 3.439612 2.179420 4.925744 8.088640 8.062272 9.422013 9.344342 10.534851 10.507256 5.379306 6.995768 6.141410 10.332986 9.756031 8.022900 7.326048 12.314646 12.288578 13.372542 11.883737 11.897146 13.159369 2.498345 5.013492 0.000000 10.188595 4.866366 8.852846 7.821933 8.635735 6.167248 6.459794 7.422074 10.653446 11.288547 3.448866 4.699873 3.917868 2.171648 3.438223 1.096123 2.180953 5.926963 10.851480 11.291619 11.933523 12.684977 13.257122 13.608500 7.043748 9.488113 8.308151 8.210640 9.561197 5.738934 7.575371 10.396040 10.391009 11.753329 11.348595 11.337618 12.240227 5.013279 2.524734 4.347129 0.000000 11.816072 6.158739 10.428799 9.621471 9.907341 7.557537 8.223079 8.555529 12.499123 12.730962 3.944820 5.444322 3.444179 3.444639 2.182221 2.185267 1.095975 6.230586 10.318264 10.443865 11.578419 11.766079 12.779418 12.871934 7.053868 9.101570 8.084707 10.192460 10.675983 7.719638 8.391505 12.328715 12.311900 13.580621 12.667155 12.668412 13.759941 4.345929 4.361932 2.514732 2.515794 0.000000 11.274022 8.319996 10.308870 10.829078 8.898342 8.675195 10.101223 8.010988 12.691132 11.028237 7.532257 7.188201 6.715874 8.930916 7.503654 9.533705 8.903019 5.853361 2.182166 1.094909 3.449424 2.179634 3.924438 3.445570 4.715300 2.698187 3.571026 11.917482 8.610028 10.712617 6.928819 12.997714 13.013346 13.336881 10.539151 10.514885 12.032842 5.623005 9.629489 7.171195 10.628857 9.605687 0.000000 8.380392 7.835753 7.840381 8.839294 6.451307 7.452340 8.661051 6.224201 9.848459 7.691674 8.355699 7.270199 8.265057 9.703234 9.520592 10.788737 10.715306 5.904331 2.182087 3.449614 1.094969 3.924665 2.179723 3.445739 4.764570 2.704759 3.599331 9.889213 5.714205 9.594882 5.261084 10.342548 10.316665 10.225378 7.104209 7.143243 8.534288 7.346339 9.962408 9.668365 11.804510 11.681798 4.350220 0.000000 13.006423 10.689412 12.200946 12.894406 10.766621 10.903518 12.307123 10.070326 14.464036 12.532277 10.031725 9.618437 9.217362 11.434618 9.956347 12.034473 11.363881 8.241793 3.452544 2.170541 3.925215 1.095495 3.441829 2.180341 7.044922 4.647055 5.772673 13.987314 10.289549 13.003151 8.979741 14.837808 14.855162 14.986382 11.982361 11.958702 13.448099 8.124488 12.114461 9.542543 13.129365 12.018574 2.507082 5.020158 0.000000 10.598509 10.317429 10.202434 11.276331 8.853379 9.958921 11.156340 8.717417 12.048823 9.727987 10.663795 9.680071 10.400018 12.047427 11.552177 13.050940 12.832742 8.278266 3.452501 3.925098 2.170886 3.441734 1.095544 2.180189 7.078169 4.650979 5.790374 12.306262 8.026147 12.099650 7.766603 12.578825 12.561839 12.301244 9.110813 9.138296 10.437292 9.399464 12.380859 11.536639 14.097786 13.734068 5.019981 2.507413 4.348011 0.000000 12.725064 11.533820 12.162227 13.091018 10.754177 11.445361 12.761103 10.365897 14.192548 11.987225 11.369843 10.661640 10.799229 12.790888 11.740744 13.591184 13.115157 9.229330 3.942642 3.442281 3.442467 2.182199 2.182221 1.095453 7.979103 5.369938 6.617760 14.160962 10.056624 13.604477 9.322546 14.662096 14.665498 14.542282 11.387073 11.384378 12.769399 9.720744 13.312225 11.490292 14.678450 13.884932 4.350500 4.350628 2.513167 2.512881 0.000000 C25H20N2 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 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:9,10,24,17,22,23,15,16,27,25,20,21,26,13,14,18,7,8,4,5,19,11,6,3,12,2,1/E:(1,2)(5,6)(7,8)(11,12)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.2,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:47NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4s6;s5s6;s1;s1;;s2s11;s11;s11;s13;s14;s15s16;s12;;s19;s19;s20;s21;s22s23;s18;s19;s25s26;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1458473 0.0944789 0.0573862 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= 20503 NPrTT= 105738 LenC2= 15108 LenP2D= 45416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 284 285 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1072.24792589798 -1072.36739520171 -0.119469303722 -1072.53471325972 -0.167318058015 -1072.54182925551 -0.007115995788 -1072.56976158537 -0.027932329855 -1072.57433514198 -0.004573556617 -1072.57549166096 -0.001156518978 -1072.57559098778 -0.000099326817 -1072.57560978161 -0.000018793832 -1072.57573929954 -0.000129517931 -1072.57575028826 -0.000010988721 -1072.57574036364 0.000009924619 -1072.57575191254 -0.000011548902 -1072.57575236366 -0.000000451117 -1072.57575238098 -0.000000017316 -1072.57575238228 -0.000000001306 -1072.57575238244 -0.000000000154 -1072.57575238244 -0.000000000003 -1072.57575238 18 1.066826375470e+03 -6.388116804055e+03 2.299817367858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 580000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 3.84D+03 4.93D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.49D+03 1.20D+01. 141 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 9.36D+00 2.99D-01. 141 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 3.74D-03 6.25D-03. 110 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 8.31D-07 8.67D-05. 22 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.10D-10 8.12D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.15D-14 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 698 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 435.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 665.973 -33.174 524.233 0.116 1.759 114.970 1493.018 -127.5791099 .812 0.979 4.606 173.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5680S 2018-02-21T07:29:38.000+01:00 -14.03695 -13.98837 -9.95461 -9.95243 -9.94330 -9.93998 -9.93978 -9.93202 -9.93084 -9.92749 -9.92659 -9.92291 -9.92011 -9.91967 -9.91862 -9.91799 -9.91766 -9.90650 -9.90252 -9.90080 -9.90051 -9.89953 -9.89674 -9.89592 -9.89494 -9.89410 -9.88876 -0.87895 -0.84431 -0.79181 -0.76986 -0.75695 -0.73263 -0.71165 -0.69438 -0.68680 -0.68516 -0.66840 -0.66374 -0.66173 -0.65974 -0.61917 -0.59269 -0.57106 -0.55669 -0.54798 -0.54560 -0.53224 -0.52263 -0.50500 -0.48858 -0.48280 -0.46603 -0.45647 -0.44163 -0.43821 -0.42514 -0.41627 -0.40612 -0.40127 -0.39599 -0.38662 -0.38487 -0.38245 -0.37766 -0.37502 -0.37228 -0.36318 -0.36010 -0.35641 -0.34919 -0.34780 -0.34326 -0.32704 -0.32497 -0.31839 -0.31098 -0.30621 -0.30070 -0.29820 -0.29190 -0.28621 -0.26845 -0.24776 -0.23825 -0.22482 -0.22067 -0.21510 -0.20994 -0.20416 -0.19186 -0.16201 -0.10309 -0.06299 -0.05339 -0.04784 -0.03252 -0.02520 -0.01595 -0.00178 0.04413 0.06052 0.07406 0.08218 0.08666 0.08980 0.09043 0.10226 0.10830 0.11046 0.11324 0.12307 0.12767 0.12830 0.13030 0.13281 0.13350 0.13773 0.14091 0.14877 0.14956 0.15222 0.15283 0.16059 0.16308 0.17147 0.17475 0.17554 0.17733 0.18789 0.19105 0.19825 0.20520 0.20707 0.20801 0.21580 0.21997 0.22694 0.22829 0.23377 0.24344 0.24764 0.25075 0.26005 0.26599 0.27392 0.28124 0.28942 0.29126 0.29188 0.29476 0.29931 0.30939 0.31029 0.31622 0.31797 0.32043 0.32204 0.32454 0.33004 0.33306 0.34014 0.34435 0.34607 0.34961 0.35103 0.35286 0.36124 0.36471 0.36663 0.36682 0.36951 0.37816 0.37873 0.38071 0.38405 0.38558 0.39617 0.39914 0.40152 0.40528 0.40571 0.41013 0.41723 0.41822 0.42665 0.42714 0.42924 0.43195 0.43777 0.43976 0.45064 0.45341 0.45630 0.46944 0.47409 0.47808 0.47827 0.48242 0.48805 0.50125 0.51277 0.53637 0.54278 0.55620 0.57112 0.57536 0.58345 0.58432 0.59884 0.60635 0.60795 0.62296 0.62998 0.63749 0.63984 0.64669 0.64899 0.65399 0.66142 0.66777 0.67639 0.69185 0.70231 0.72285 0.73000 0.73562 0.74426 0.75137 0.76828 0.77663 0.81523 0.82720 0.83367 0.87552 0.88077 0.90088 0.90500 0.91032 0.91914 0.92800 0.93799 0.93932 0.94860 0.96397 0.96908 0.99254 1.01054 1.02008 1.02564 1.03492 1.04013 1.04618 1.04988 1.07276 1.07933 1.08655 1.09038 1.09330 1.11458 1.11514 1.12911 1.13985 1.14446 1.14999 1.15647 1.19985 1.21931 1.22958 1.23414 1.26449 1.28947 1.29070 1.30461 1.31983 1.34043 1.37190 1.39655 1.46534 1.48120 1.50104 1.50921 1.59243 22.23724 22.31397 22.40468 22.42636 22.51640 22.52194 22.53965 22.55949 22.56382 22.57043 22.58126 22.59036 22.60388 22.63293 22.64500 22.66752 22.67284 22.69921 22.72483 22.74128 22.75713 22.78948 22.80014 22.84517 22.86468 31.53575 31.59198 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 46 47 N N C C C C C 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 -0.148758 -0.050698 0.414015 -0.333068 -0.366549 0.177822 -0.416246 -0.258331 -0.644845 -0.646037 0.315411 -0.074837 -0.369096 -0.392617 -0.238369 -0.229714 -0.245060 -0.068491 0.341025 -0.396735 -0.397006 -0.220513 -0.221528 -0.241109 0.041042 -0.067610 -0.002714 0.238545 0.235932 0.253283 0.241865 0.238895 0.239110 0.218547 0.238794 0.238930 0.219109 0.237249 0.274926 0.222522 0.222835 0.225099 0.251303 0.248234 0.232006 0.230724 0.232710 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 24 25 26 27 N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.148758 -0.050698 0.414015 -0.094523 -0.130617 0.177822 -0.162964 -0.016466 0.051707 0.050796 0.315411 -0.074837 -0.131848 -0.117691 -0.015847 -0.006879 -0.019961 -0.068491 0.341025 -0.145432 -0.148773 0.011493 0.009196 -0.008399 0.041042 -0.067610 -0.002714 0.00000 8.45476268e-02 -2.36413393e+00 1.02084335e-02 6.65973490e+02 -3.31739531e+01 5.24233040e+02 1.15510885e-01 1.75939536e+00 1.14970310e+02 -4.1840 -3.1171 -0.0008 -0.0007 -0.0004 2.1541 7.2230 15.0347 21.5263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5785 14.8590 21.3417 31.1699 33.9920 49.7700 57.1655 66.9605 77.2132 95.1760 120.4078 144.7734 149.6884 178.3312 194.9030 201.9667 209.2574 247.2372 257.1869 266.7761 284.7852 362.8376 378.9250 391.1787 400.5417 404.0297 404.9489 427.3294 438.1665 469.4915 473.4716 477.3755 493.2019 520.8435 530.1284 537.9789 544.4836 608.3303 615.6737 616.9708 637.0008 663.1684 664.0259 693.6543 699.4195 712.0688 747.4886 751.7521 772.2895 785.3854 801.2247 821.7344 830.3744 851.6181 857.0208 925.6194 927.2550 938.6890 940.6631 956.1754 967.3232 981.0615 984.4651 986.9325 987.3205 987.9473 998.8586 1005.1873 1020.8685 1025.1207 1056.0057 1078.7704 1079.4949 1090.4865 1106.1950 1111.5893 1128.0290 1165.5988 1167.8211 1173.7954 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