Gaussian 09 GINC-KIMIK2020 CBGUSER 000278937 EM64L-G09RevD.01 21-Mar-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 311.2472031999998 0 1 AuxInfo=1/0/N:15,19,20,16,18,21,22,23,24,9,14,10,6,17,25,4,11,8,7,12,5,13,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:42FNN2C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s5;s4;s4;s7s8;s7;s2s11;s3s8;s3s9;s6;s11;s13;s12;s16;s18s19;s17;s17;s21;s22;s1s23s24;s9;s9;s10;s2;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7488.inp" -scrdir="/scratch/" chk=000278937.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 000278937 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 19 14 14 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 18.9984033 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 5 12 29 13 14 6 8 9 6 7 15 10 11 10 13 14 26 27 28 12 16 18 17 30 31 32 33 34 19 35 21 22 20 36 20 37 38 23 39 24 40 25 41 25 42 1.3349 1.4123 1.4153 1.0008 1.2959 1.4696 1.4016 1.424 1.5054 1.4101 1.4373 1.4937 1.3929 1.452 1.3957 1.4874 1.5402 1.1124 1.108 1.0905 1.4378 1.3957 1.4003 1.4898 1.1148 1.1152 1.0962 1.1005 1.1 1.3949 1.0881 1.4046 1.4039 1.3935 1.0843 1.4083 1.0883 1.0901 1.3961 1.0913 1.3971 1.0918 1.3985 1.0886 1.3975 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 13 6 6 8 2 2 6 4 4 5 5 5 10 4 4 10 4 4 4 14 14 26 7 7 8 7 7 12 2 2 11 3 3 8 3 3 3 9 9 30 6 6 6 32 32 33 11 11 19 13 13 21 12 12 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 1 1 23 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 29 29 14 8 9 9 6 7 7 5 15 15 10 11 11 10 13 13 14 26 27 26 27 27 8 28 28 12 16 16 11 18 18 8 17 17 9 30 31 30 31 31 32 33 34 33 34 34 19 35 35 21 22 22 20 36 36 20 37 37 19 38 38 23 39 39 24 40 40 25 41 41 25 42 42 23 24 24 108.4943 125.7283 125.7686 119.4335 121.1838 120.5875 118.2143 129.3442 108.6486 122.0071 116.9369 122.418 120.644 119.7145 107.2274 133.058 121.2947 117.6417 121.039 112.8571 108.2719 111.2409 109.6651 108.7496 105.8108 118.8244 119.9925 121.1826 106.8658 133.7184 119.4159 108.7637 129.3323 121.9039 124.2434 117.4776 118.2789 114.5445 106.6763 108.4 109.9536 110.4822 106.4074 113.0344 110.9538 111.6156 107.2409 106.0658 107.6164 118.6562 120.3275 121.0163 119.642 119.9433 120.4051 117.1113 121.503 121.3857 121.2653 119.6454 119.0893 121.6474 119.35 119.0025 120.2752 119.826 119.8987 120.2504 119.7061 120.0411 117.9008 120.7958 121.3027 117.9147 120.7432 121.3404 118.3415 118.4109 123.2476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 29 29 5 5 29 29 14 14 13 13 13 8 8 9 9 6 6 9 9 6 6 6 8 8 8 2 2 7 7 2 2 6 6 4 4 4 5 5 5 5 5 11 11 5 5 10 10 4 4 13 13 4 4 10 10 4 4 4 26 26 26 27 27 27 7 7 16 16 7 7 12 12 2 2 11 11 3 3 8 8 11 11 35 35 13 13 22 22 13 13 21 21 12 12 36 36 16 16 37 37 17 17 39 39 17 17 40 40 21 21 41 41 22 22 42 42 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 12 12 12 12 13 13 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 7 6 7 11 18 11 18 8 17 9 30 31 5 15 5 15 10 13 10 13 14 26 27 14 26 27 4 15 4 15 10 11 10 11 32 33 34 32 33 34 8 28 8 28 12 16 12 16 7 28 7 28 3 17 3 17 3 30 31 3 30 31 3 30 31 2 18 2 18 19 35 19 35 20 36 20 36 21 22 21 22 20 37 20 37 23 39 23 39 24 40 24 40 19 38 19 38 18 38 18 38 25 41 25 41 25 42 25 42 1 24 1 24 1 23 1 23 -179.7264 0.1124 -0.7562 179.0826 -0.1182 179.9367 -179.0879 0.9671 -1.2131 178.7087 -27.9706 -149.87 95.8996 2.152 -178.2312 -179.2521 0.3646 -2.3632 179.4236 179.0085 0.7953 153.3674 -85.0471 30.8133 -27.9958 93.5897 -150.5499 178.9528 -0.6712 -0.8671 179.509 179.8601 -0.0633 -0.2869 179.7896 164.2696 -75.22 44.8015 -16.1275 104.3829 -135.5956 0.163 179.9061 -179.9371 -0.194 -0.0087 -179.9927 -179.9178 0.0983 1.1262 -178.6137 179.2788 -0.4611 15.9975 -163.9236 -162.2205 17.8584 41.5854 161.6788 -81.1664 -79.209 40.8844 158.0392 165.5226 -74.384 42.7708 0.0776 -179.9724 -179.9358 0.0142 179.9806 -0.0002 -0.0018 -179.9825 179.9218 -0.0728 -0.0169 179.9885 -121.1879 57.69 58.7386 -122.3834 -0.0071 -179.9935 179.9735 -0.0129 179.6136 -0.2408 0.741 -179.1134 -179.8365 -0.3956 -0.9672 178.4736 0.0079 -179.9974 -179.9975 -0.0028 0.0041 -179.9906 179.9906 -0.0041 -0.1396 -179.8563 179.7147 -0.002 0.5785 -179.8927 -178.8605 0.6684 179.7275 -0.2471 -0.5573 179.468 -179.9468 0.0279 0.5273 -179.498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14504 LenP2D= 45796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.78D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00361 0.00997 0.01126 0.01459 0.01506 0.01520 0.01637 0.01663 0.01721 0.01765 0.01792 0.01825 0.01885 0.01911 0.01974 0.02046 0.02064 0.02083 0.02084 0.02090 0.02104 0.02115 0.02122 0.02125 0.02126 0.02133 0.02140 0.02145 0.02153 0.02224 0.02726 0.03151 0.04025 0.04772 0.05674 0.06400 0.07100 0.07182 0.08772 0.09382 0.11680 0.12519 0.15816 0.15927 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16005 0.16044 0.16086 0.16115 0.16156 0.19955 0.20565 0.22007 0.22030 0.22593 0.22634 0.23586 0.23785 0.23824 0.24319 0.24572 0.24836 0.24968 0.24993 0.25028 0.25095 0.25860 0.27580 0.28153 0.31380 0.32037 0.32142 0.32370 0.32778 0.33068 0.33621 0.33674 0.34098 0.34306 0.34507 0.34584 0.34724 0.34812 0.34929 0.34966 0.35003 0.35029 0.35070 0.35494 0.35643 0.35860 0.37335 0.38554 0.39555 0.40313 0.41736 0.41884 0.42076 0.42323 0.42694 0.43026 0.43525 0.44484 0.45464 0.45547 0.45864 0.45963 0.46099 0.46238 0.46483 0.47215 0.47622 0.50637 0.66362 RFO step: Lambda=-2.24801629D-07. 1 2 3 0.00155453 0.00000206 0.00000000 0.00000107 0.00000038 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 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 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 2.66626 2.65315 2.66030 1.92171 2.49849 2.80705 2.67503 2.72695 2.87730 2.68003 2.71413 2.87274 2.66172 2.75834 2.67675 2.82766 2.92041 2.09923 2.08559 2.06703 2.71687 2.67282 2.66423 2.83548 2.08632 2.10248 2.08983 2.09368 2.08290 2.66721 2.07040 2.68608 2.68541 2.66914 2.07023 2.68962 2.06961 2.07059 2.66865 2.06809 2.66243 2.06674 2.65435 2.06702 2.65807 2.06705 1.91323 2.18755 2.18216 2.03413 2.11805 2.13932 2.02570 2.24721 1.88906 2.14681 2.03641 2.14627 2.10046 2.08016 1.86912 2.33388 2.10048 2.05822 2.12343 1.91075 1.92127 1.95013 1.89413 1.91478 1.87169 2.08350 2.10347 2.09593 1.86442 2.33697 2.08179 1.88894 2.26230 2.13195 2.14892 2.02656 2.10766 1.96675 1.87910 1.89670 1.93125 1.91376 1.87347 1.94636 1.95114 1.95124 1.87515 1.86094 1.87426 2.07676 2.10637 2.10005 2.13141 2.07756 2.07273 2.05029 2.12449 2.10840 2.10920 2.09066 2.08332 2.11637 2.08290 2.08392 2.11133 2.09070 2.08081 2.11457 2.06218 2.10633 2.06290 2.12379 2.09646 2.06172 2.12612 2.09535 2.06977 2.07042 2.14299 -3.12755 -0.00102 -0.00877 3.11776 0.00099 -3.14150 -3.11787 0.02282 -0.02831 3.12348 -0.66272 -2.79722 1.46198 0.03843 -3.11376 -3.08601 0.04499 -0.04886 3.14140 3.07664 -0.01628 2.50549 -1.69695 0.38071 -0.61980 1.46095 -2.74458 3.12015 -0.01114 -0.00439 -3.13567 3.13540 0.00064 -0.02020 3.12823 2.63771 -1.54582 0.55610 -0.51486 1.58480 -2.59647 0.01038 3.12596 -3.14025 -0.02467 -0.00004 3.13997 -3.13338 0.00664 0.02289 -3.09280 3.11396 -0.00173 0.39494 -2.75731 -2.69731 0.43362 0.97428 3.07915 -1.14073 -1.12313 0.98174 3.04504 3.12018 -1.05814 1.00516 -0.00057 -3.14134 -3.14086 0.00155 -3.14079 0.00184 -0.00093 -3.14149 3.14143 0.00075 -0.00118 3.14133 -2.51526 0.56703 0.63627 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-0.00037 0.00066 0.00101 0.00080 0.00046 0.00081 0.00059 0.00077 0.00112 0.00090 0.00045 -0.00007 0.00044 -0.00008 0.00002 0.00013 0.00003 0.00014 -0.00058 -0.00052 0.00007 0.00012 0.00191 0.00202 0.00117 0.00128 0.00003 0.00009 -0.00008 -0.00002 0.00036 0.00032 0.00025 0.00022 -0.00036 -0.00044 -0.00027 -0.00035 0.00000 -0.00002 -0.00006 -0.00007 -0.00005 -0.00003 -0.00011 -0.00009 -0.00007 -0.00026 -0.00004 -0.00022 0.00009 -0.00009 0.00018 0.00000 -0.00024 -0.00011 -0.00005 0.00007 0.00023 0.00010 0.00040 0.00028 2.66670 2.65321 2.66043 1.92169 2.49835 2.80695 2.67498 2.72694 2.87726 2.68014 2.71411 2.87240 2.66164 2.75836 2.67676 2.82768 2.92041 2.09930 2.08574 2.06705 2.71685 2.67277 2.66421 2.83545 2.08628 2.10253 2.08982 2.09370 2.08294 2.66726 2.07040 2.68592 2.68547 2.66917 2.07021 2.68959 2.06960 2.07060 2.66880 2.06808 2.66256 2.06679 2.65425 2.06697 2.65803 2.06699 1.91318 2.18762 2.18214 2.03393 2.11793 2.13942 2.02573 2.24719 1.88908 2.14681 2.03646 2.14664 2.10005 2.08012 1.86914 2.33389 2.10057 2.05810 2.12351 1.91067 1.92133 1.95011 1.89444 1.91505 1.87116 2.08350 2.10347 2.09594 1.86442 2.33696 2.08180 1.88896 2.26224 2.13199 2.14896 2.02687 2.10732 1.96645 1.87936 1.89714 1.93156 1.91307 1.87350 1.94642 1.95107 1.95205 1.87452 1.86088 1.87407 2.07676 2.10631 2.10012 2.13119 2.07754 2.07298 2.05023 2.12443 2.10852 2.10918 2.09067 2.08333 2.11641 2.08291 2.08386 2.11123 2.09069 2.08091 2.11445 2.06206 2.10657 2.06272 2.12382 2.09662 2.06150 2.12610 2.09558 2.06958 2.07025 2.14336 -3.12743 -0.00110 -0.00877 3.11756 0.00076 -3.14116 -3.11799 0.02328 -0.02717 3.12387 -0.66423 -2.79910 1.45971 0.03824 -3.11341 -3.08701 0.04453 -0.04930 3.13966 3.07696 -0.01726 2.50682 -1.69526 0.38176 -0.61923 1.46187 -2.74429 3.12072 -0.01110 -0.00358 -3.13541 3.13482 0.00100 -0.02097 3.12840 2.64091 -1.54342 0.55878 -0.51109 1.58777 -2.59321 0.01048 3.12668 -3.14139 -0.02519 -0.00053 3.13949 -3.13273 0.00729 0.02337 -3.09294 3.11578 -0.00053 0.39509 -2.75637 -2.69848 0.43325 0.97495 3.08016 -1.13993 -1.12268 0.98254 3.04563 3.12095 -1.05702 1.00607 -0.00012 -3.14142 -3.14042 0.00147 -3.14077 0.00197 -0.00089 -3.14134 3.14085 0.00023 -0.00111 3.14145 -2.51334 0.56905 0.63745 -2.56334 0.00004 -3.14109 3.14049 -0.00063 3.09006 -0.02275 0.00751 -3.10529 -3.10048 0.02588 -0.01610 3.11027 0.00022 -3.14110 3.14085 -0.00047 0.00031 -3.14155 3.14144 -0.00042 0.00594 -3.12757 3.11890 -0.01460 0.01077 -3.13252 -3.11521 0.02468 3.13340 -0.01164 -0.01615 3.12199 3.14154 0.00339 0.00161 -3.13653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.006324 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.249993e-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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 5 12 29 13 14 6 8 9 6 7 15 10 11 10 13 14 26 27 28 12 16 18 17 30 31 32 33 34 19 35 21 22 20 36 20 37 38 23 39 24 40 25 41 25 42 1.4109 1.404 1.4078 1.0169 1.3221 1.4854 1.4156 1.443 1.5226 1.4182 1.4363 1.5202 1.4085 1.4596 1.4165 1.4963 1.5454 1.1109 1.1036 1.0938 1.4377 1.4144 1.4098 1.5005 1.104 1.1126 1.1059 1.1079 1.1022 1.4114 1.0956 1.4214 1.4211 1.4124 1.0955 1.4233 1.0952 1.0957 1.4122 1.0944 1.4089 1.0937 1.4046 1.0938 1.4066 1.0938 -DE/DX = 0.0001|-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 = -0.0001|-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 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 5 5 12 13 6 6 8 2 2 6 4 4 5 5 5 10 4 4 10 4 4 4 14 14 26 7 7 8 7 7 12 2 2 11 3 3 8 3 3 3 9 9 30 6 6 6 32 32 33 11 11 19 13 13 21 12 12 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 1 1 23 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 29 29 14 8 9 9 6 7 7 5 15 15 10 11 11 10 13 13 14 26 27 26 27 27 8 28 28 12 16 16 11 18 18 8 17 17 9 30 31 30 31 31 32 33 34 33 34 34 19 35 35 21 22 22 20 36 36 20 37 37 19 38 38 23 39 39 24 40 40 25 41 41 25 42 42 23 24 24 109.6201 125.3375 125.0284 116.5469 121.3552 122.5737 116.0643 128.7558 108.2354 123.0031 116.6775 122.972 120.3477 119.1844 107.0926 133.7214 120.3484 117.927 121.6637 109.4781 110.0808 111.7339 108.5259 109.7088 107.2402 119.3757 120.5198 120.0877 106.8236 133.8984 119.2779 108.2282 129.6202 122.1515 123.1239 116.1132 120.7603 112.6863 107.6647 108.6732 110.6523 109.6506 107.3422 111.5184 111.7919 111.7975 107.4379 106.6241 107.3872 118.9898 120.6862 120.324 122.1206 119.0354 118.7589 117.4731 121.7242 120.8026 120.8484 119.7861 119.3655 121.2592 119.3411 119.3997 120.97 119.788 119.2217 121.1561 118.1543 120.6838 118.1956 121.6842 120.1184 118.1276 121.8178 120.0545 118.5888 118.6264 122.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 12 12 29 29 5 5 29 29 14 14 13 13 13 8 8 9 9 6 6 9 9 6 6 6 8 8 8 2 2 7 7 2 2 6 6 4 4 4 5 5 5 5 5 11 11 5 5 10 10 4 4 13 13 4 4 10 10 4 4 4 26 26 26 27 27 27 7 7 16 16 7 7 12 12 2 2 11 11 3 3 8 8 11 11 35 35 13 13 22 22 13 13 21 21 12 12 36 36 16 16 37 37 17 17 39 39 17 17 40 40 21 21 41 41 22 22 42 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 12 12 12 12 13 13 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 7 6 7 11 18 11 18 8 17 9 30 31 5 15 5 15 10 13 10 13 14 26 27 14 26 27 4 15 4 15 10 11 10 11 32 33 34 32 33 34 8 28 8 28 12 16 12 16 7 28 7 28 3 17 3 17 3 30 31 3 30 31 3 30 31 2 18 2 18 19 35 19 35 20 36 20 36 21 22 21 22 20 37 20 37 23 39 23 39 24 40 24 40 19 38 19 38 18 38 18 38 25 41 25 41 25 42 25 42 1 24 1 24 1 23 1 -179.1954 -0.0582 -0.5027 178.6345 0.0567 -179.9949 -178.6409 1.3074 -1.6221 178.9623 -37.9711 -160.2686 83.7654 2.2021 -178.4052 -176.8152 2.5775 -2.7996 179.9889 176.2785 -0.933 143.554 -97.2281 21.8131 -35.5118 83.7061 -157.2527 178.7715 -0.638 -0.2514 -179.6609 179.645 0.0366 -1.1573 179.2343 151.1296 -88.5687 31.8621 -29.4992 90.8024 -148.7668 0.5948 179.1041 -179.923 -1.4137 -0.0023 179.9072 -179.5293 0.3803 1.3114 -177.2045 178.4167 -0.0992 22.6282 -157.9825 -154.5446 24.8448 55.8222 176.4223 -65.3591 -64.3507 56.2493 174.468 178.7729 -60.627 57.5917 -0.0327 -179.9857 -179.958 0.089 -179.9539 0.1054 -0.0532 -179.9939 179.9905 0.0431 -0.0675 179.9851 -144.1137 32.4881 36.4559 -146.9423 0.0007 -179.9761 179.9416 -0.0352 177.0269 -1.3216 0.416 -177.9325 -177.6242 1.5083 -0.907 178.2254 0.0128 -179.9709 179.9607 -0.023 0.0203 -179.996 179.9972 -0.0191 0.3442 -179.1815 178.7018 -0.8239 0.6118 -179.4752 -178.4988 1.4142 179.5442 -0.6606 -0.9224 178.8728 179.9838 0.1888 0.0692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.2472031999998 AuxInfo=1/0/N:15,19,20,16,18,21,22,23,24,9,14,10,6,17,25,4,11,8,7,12,5,13,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:42FNN2C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s5;s4;s4;s7s8;s7;s2s11;s3s8;s3s9;s6;s11;s13;s12;s16;s18s19;s17;s17;s21;s22;s1s23s24;s9;s9;s10;s2;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.621575 0.000000 6.285164 6.488408 0.000000 7.789800 3.758873 2.901692 0.000000 8.562954 1.412323 5.078815 2.396525 0.000000 8.779900 2.551113 4.298975 1.401558 1.410097 0.000000 7.343737 2.314851 4.848162 2.807028 1.437261 2.490476 0.000000 6.425535 4.171508 2.461972 1.423992 2.778327 2.461487 2.400553 0.000000 8.346677 5.067388 2.532285 1.505425 3.793894 2.525464 4.311079 2.514166 0.000000 6.167181 3.625540 3.693183 2.457736 2.447547 2.875111 1.392884 1.395699 3.811750 0.000000 7.858369 2.319403 6.241574 4.229788 2.325949 3.675066 1.451967 3.815891 5.734623 2.609579 0.000000 9.258648 1.415349 7.086266 4.642335 2.294784 3.675554 2.320954 4.649521 6.080955 3.699000 1.437793 0.000000 5.583407 5.658675 1.295934 2.491099 4.264613 3.794480 3.775756 1.487439 2.825870 2.510245 5.111104 6.078029 0.000000 7.741493 6.240524 1.469635 2.537654 4.890481 3.803424 5.071440 2.855696 1.540172 4.220793 6.511823 7.090529 2.389794 0.000000 10.198326 3.072901 5.266405 2.537726 2.523206 1.493683 3.856548 3.845275 2.968568 4.368573 4.833474 4.444436 5.026948 4.413214 0.000000 7.505741 3.630676 7.037930 5.410736 3.708120 5.020195 2.618680 4.732227 6.907010 3.367571 1.395741 2.446751 5.820933 7.519252 6.224565 0.000000 4.093618 6.484340 2.383407 3.825973 5.174648 5.001485 4.326206 2.555725 4.284084 2.941043 5.430630 6.619410 1.489809 3.753377 6.338227 5.807467 0.000000 10.202579 2.544844 8.470752 6.035665 3.665459 5.010533 3.660959 6.029509 7.459162 5.000994 2.481134 1.400265 7.436261 8.483710 5.604397 2.863467 7.884453 0.000000 8.624507 4.168335 8.410040 6.620818 4.650418 6.040769 3.818668 6.067477 8.126122 4.729169 2.400257 2.770990 7.204806 8.825680 7.077589 1.394923 7.193513 2.446368 0.000000 9.891650 3.748580 9.033732 6.878300 4.630478 6.033613 4.216119 6.606283 8.359660 5.390606 2.795258 2.383511 7.899340 9.242805 6.814748 2.443023 8.105286 1.393518 1.408326 0.000000 3.607434 6.595873 3.465243 4.379456 5.392978 5.384031 4.460895 3.145461 4.969774 3.220568 5.394240 6.605513 2.502469 4.739068 6.727066 5.639078 1.404605 7.790266 6.966441 7.918700 0.000000 3.608319 7.495645 3.013717 4.904492 6.218624 6.089934 5.279902 3.644912 5.264926 3.905307 6.266413 7.529212 2.505707 4.420601 7.425736 6.463000 1.403935 8.739544 7.818527 8.838218 2.437216 0.000000 2.347355 7.674501 4.665373 5.750857 6.567434 6.702498 5.485394 4.465937 6.355707 4.311178 6.186545 7.488981 3.787914 6.026250 8.074115 6.138822 2.428849 8.552077 7.376744 8.474864 1.396109 2.819053 0.000000 2.347373 8.465523 4.339154 6.163811 7.265495 7.286356 6.173876 4.833576 6.592267 4.847088 6.964191 8.319946 3.790710 5.778428 8.669994 6.906627 2.428825 9.429855 8.189746 9.344117 2.818729 1.397101 2.460042 0.000000 1.334882 8.512282 4.978113 6.480297 7.382059 7.512928 6.228811 5.126671 7.017748 4.979210 6.899083 8.272081 4.248531 6.425635 8.917786 6.733066 2.758749 9.316813 7.961434 9.151536 2.394180 2.394383 1.398475 1.397517 0.000000 8.462550 5.459813 2.955650 2.134004 4.241603 2.990494 4.783820 3.040443 1.112447 4.298630 6.179016 6.492097 3.244674 2.182392 3.262652 7.346007 4.555272 7.850329 8.550217 8.764823 4.987271 5.671273 6.355696 6.911868 7.165025 0.000000 9.406069 5.170474 3.447905 2.168526 4.066160 2.691933 4.849694 3.399192 1.107979 4.582112 6.200016 6.331819 3.839826 2.167205 2.604657 7.456041 5.322033 7.657584 8.590970 8.674606 6.057943 6.219132 7.444033 7.577987 8.073132 1.771104 0.000000 5.249517 4.470600 4.015631 3.451228 3.439922 3.965631 2.155923 2.171026 4.684612 1.090526 2.931650 4.251199 2.748605 4.837841 5.459080 3.226030 2.601927 5.412779 4.618613 5.531437 2.765575 3.360036 3.596771 4.073298 4.137670 5.140742 5.525497 0.000000 10.576283 1.000835 7.105286 4.259465 2.155722 2.904089 3.280362 4.913483 5.394659 4.536413 3.284684 2.158899 6.391459 6.678199 2.913912 4.540397 7.325731 2.900594 4.908117 4.249895 7.459375 8.360883 8.581439 9.381177 9.446944 5.741012 5.314034 5.432329 0.000000 8.225541 7.186729 2.083945 3.472607 5.858183 4.677881 6.105779 3.859903 2.187852 5.245923 7.554963 8.099136 3.222801 1.114775 5.074694 8.571011 4.426065 9.493559 9.881208 10.284668 5.331358 5.030399 6.560377 6.318278 6.948473 2.408828 2.605845 5.829190 7.558125 0.000000 8.189413 6.400499 2.106683 2.982720 5.114871 4.089220 5.309571 3.301234 2.194945 4.532075 6.692034 7.236944 2.946737 1.115186 4.638644 7.683980 4.261419 8.597456 8.957860 9.354349 5.419250 4.672887 6.655250 6.058443 6.886850 3.087165 2.410641 5.128225 6.812294 1.785685 0.000000 10.844554 2.685418 6.273173 3.444645 2.667365 2.171231 4.096545 4.620936 4.032541 4.890070 4.786369 4.094421 5.914156 5.492011 1.096243 6.171270 7.135459 5.072550 6.837504 6.374608 7.395626 8.257168 8.694376 9.444281 9.602165 4.223646 3.688196 5.960003 2.218188 6.155469 5.716029 0.000000 10.709752 3.645039 5.436506 2.966114 3.152533 2.148920 4.428775 4.284245 3.148426 4.880094 5.395612 4.991720 5.361121 4.405941 1.100492 6.768106 6.750162 6.105813 7.606516 7.322538 7.328529 7.699452 8.687542 9.005383 9.406969 3.673703 2.466641 5.950964 3.416258 5.046657 4.382520 1.768606 0.000000 10.354301 3.972962 5.219149 2.784349 3.338042 2.156797 4.566010 4.152347 2.763381 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2.329324 3.692871 1.459649 3.863468 5.785801 2.637508 0.000000 9.727209 1.407772 7.125486 4.666035 2.297901 3.681943 2.326440 4.690003 6.130187 3.721562 1.437707 0.000000 5.717455 5.685381 1.322143 2.518718 4.298875 3.834358 3.823949 1.496331 2.813299 2.543741 5.171418 6.129355 0.000000 7.846113 6.157773 1.485426 2.505167 4.824758 3.765915 5.006429 2.804956 1.545415 4.159266 6.443031 7.012029 2.389570 0.000000 10.444249 3.072881 5.342653 2.580131 2.549679 1.520189 3.891612 3.905084 3.063191 4.415598 4.857473 4.447226 5.097383 4.429018 0.000000 8.100565 3.634961 7.106065 5.467987 3.730352 5.059112 2.644634 4.799115 6.975795 3.413874 1.414395 2.460985 5.902715 7.468776 6.268688 0.000000 4.218282 6.572394 2.397045 3.870057 5.262349 5.070166 4.451719 2.605190 4.259141 3.055910 5.584815 6.753649 1.500470 3.763611 6.423736 5.996885 0.000000 10.730940 2.549671 8.519854 6.067214 3.676877 5.021416 3.677864 6.081679 7.516115 5.036909 2.492388 1.409849 7.500753 8.408261 5.600790 2.879956 8.039820 0.000000 9.264648 4.190711 8.492201 6.691000 4.688162 6.090627 3.860430 6.150097 8.211194 4.791469 2.434682 2.801621 7.302403 8.783401 7.124747 1.411425 7.399389 2.471253 0.000000 10.501779 3.771065 9.110067 6.938944 4.664264 6.072404 4.255229 6.684848 8.440992 5.450637 2.826775 2.412470 7.992125 9.191021 6.841565 2.465365 8.299951 1.412446 1.423286 0.000000 3.703220 6.517621 3.637261 4.399147 5.335712 5.381119 4.385909 3.121249 5.031388 3.138684 5.310550 6.527048 2.557312 4.886889 6.772411 5.555307 1.421413 7.718044 6.897498 7.857039 0.000000 3.701335 7.830778 2.854708 5.027564 6.521228 6.291591 5.673308 3.822275 5.190595 4.265974 6.743682 7.967019 2.518053 4.315709 7.607525 7.021288 1.421057 9.225344 8.407071 9.398951 2.446113 0.000000 2.420816 7.711498 4.798341 5.810531 6.613320 6.762570 5.546777 4.510763 6.405462 4.365075 6.262702 7.554657 3.851348 6.153280 8.162635 6.234765 2.465879 8.633479 7.487151 8.582315 1.412187 2.832044 0.000000 2.422976 8.853683 4.230469 6.301398 7.605865 7.510349 6.615290 5.022550 6.531551 5.236773 7.520506 8.833231 3.823568 5.705258 8.871056 7.574269 2.464971 10.008859 8.901710 10.018151 2.834212 1.408898 2.468013 0.000000 1.410923 8.768399 4.999842 6.593744 7.611356 7.677124 6.528056 5.263802 7.015632 5.242318 7.279320 8.619543 4.306634 6.460696 9.079673 7.195513 2.807368 9.712630 8.457030 9.619038 2.416954 2.414956 1.404624 1.406588 0.000000 8.288576 5.627367 2.800934 2.171132 4.384116 3.151664 4.871622 2.985648 1.110865 4.300721 6.290464 6.643931 3.082986 2.171005 3.526807 7.455080 4.338305 8.019726 8.695018 8.937397 4.943172 5.310210 6.260902 6.557997 6.931092 0.000000 9.508351 5.211410 3.465210 2.186518 4.115323 2.730867 4.906226 3.429782 1.103648 4.628352 6.261551 6.383272 3.864376 2.180994 2.663676 7.539674 5.335468 7.713564 8.687361 8.759892 6.118382 6.217742 7.500490 7.581341 8.106879 1.782913 0.000000 5.671911 4.479638 4.030732 3.472497 3.452797 3.989541 2.178347 2.180902 4.695071 1.093823 2.975077 4.288928 2.769700 4.766524 5.509238 3.289567 2.736432 5.467418 4.698896 5.610710 2.652519 3.795305 3.660335 4.558451 4.468944 5.106172 5.566038 0.000000 10.933330 1.016923 7.130264 4.264062 2.157987 2.893214 3.282232 4.938251 5.438082 4.547935 3.284998 2.158559 6.424241 6.601089 2.888629 4.556429 7.414769 2.901678 4.936697 4.271612 7.402543 8.678495 8.629182 9.750448 9.695598 5.937057 5.346954 5.454795 0.000000 8.352237 7.134012 2.102535 3.471857 5.828035 4.666442 6.086901 3.859633 2.193336 5.237405 7.529687 8.055379 3.265343 1.104031 5.096931 8.566910 4.481379 9.449686 9.881623 10.269224 5.632980 4.834355 6.817416 6.168420 7.012070 2.490271 2.532991 5.812631 7.501550 0.000000 8.275307 6.059422 2.121932 2.792105 4.801711 3.856320 4.975298 3.066943 2.186907 4.229743 6.334330 6.873767 2.855934 1.112584 4.509082 7.337456 4.211128 8.228819 8.610355 8.997301 5.408395 4.644626 6.661359 6.049447 6.895410 3.093319 2.502514 4.819979 6.493513 1.785778 0.000000 11.028002 2.746927 6.311224 3.446481 2.710472 2.183407 4.128247 4.640451 4.080111 4.911525 4.824222 4.138248 5.934127 5.489163 1.105889 6.224066 7.160918 5.117508 6.905213 6.437789 7.332125 8.418854 8.680388 9.621002 9.702255 4.403720 3.726997 5.986626 2.283136 6.165876 5.591100 0.000000 11.062420 3.485131 5.653748 3.115734 3.098966 2.188379 4.406224 4.422587 3.424381 4.937657 5.307706 4.833256 5.552331 4.569471 1.107930 6.699506 6.951385 5.911296 7.506721 7.169379 7.457884 8.024458 8.859440 9.342144 9.677449 4.098751 2.781831 6.007845 3.194944 5.181870 4.410525 1.784613 0.000000 10.534088 4.065593 5.218546 2.771731 3.418875 2.184094 4.650907 4.181962 2.747289 4.947697 5.733261 5.418035 5.154206 4.219996 1.102226 7.128041 6.503291 6.588695 8.046741 7.813629 6.883203 7.660284 8.271532 8.932711 9.166777 2.948345 2.220891 6.024401 3.884282 4.696433 4.504242 1.770691 1.781084 0.000000 7.156152 4.492320 6.826633 5.634935 4.301324 5.496131 2.987627 4.710424 7.085285 3.296834 2.186897 3.462344 5.583614 7.391424 6.840936 1.095606 5.433503 3.975517 2.180358 3.458100 4.938806 6.336584 5.453833 6.749025 6.327037 7.535526 7.769588 2.825792 5.465980 8.478912 7.285286 6.927272 7.290687 7.624495 0.000000 11.764104 2.887671 9.243449 6.623661 4.215706 5.430799 4.517070 6.834973 7.995279 5.915182 3.490911 2.193661 8.297055 8.990683 5.726056 3.975460 8.942568 1.095520 3.465600 2.186304 8.654331 10.156580 9.617948 10.994585 10.720606 8.491100 8.060347 6.445201 2.849608 9.991071 8.800415 5.083402 5.966639 6.711511 5.070999 0.000000 9.331689 5.284987 9.221287 7.628782 5.731353 7.118405 4.794223 6.962806 9.141650 5.563685 3.429381 3.896640 8.001402 9.624015 8.198416 2.174243 7.930774 3.453608 1.095190 2.180357 7.353479 8.838875 7.762110 9.185937 8.664962 9.612354 9.669499 5.289580 6.026832 10.724705 9.443042 7.995145 8.577775 9.107790 2.508639 4.357835 0.000000 11.401975 4.697857 10.204249 8.008384 5.697334 7.091302 5.349001 7.780212 9.502160 6.542802 3.922328 3.409578 9.085297 10.270692 7.763769 3.449893 9.365732 2.170780 2.181156 1.095709 8.884055 10.446533 9.546868 11.020941 10.580762 9.995142 9.783934 6.669569 5.057308 11.346108 10.056627 7.278651 8.055622 8.744500 4.352196 2.510389 2.498227 0.000000 4.584790 5.752377 3.964225 3.979307 4.642952 4.768178 3.770344 2.849748 4.785732 2.734583 4.664736 5.783265 2.781601 4.982838 6.127857 5.017211 2.182588 6.961531 6.320487 7.171516 1.094386 3.440215 2.168162 3.928354 3.409050 4.636150 5.829964 2.480770 6.612281 5.791572 5.546395 6.568754 6.913238 6.258316 4.556141 7.856720 6.855792 8.195004 0.000000 4.597753 8.131009 2.556747 5.104034 6.793026 6.421265 6.075335 4.066162 5.049367 4.697799 7.218944 8.372680 2.688093 3.906538 7.643531 7.591547 2.163836 9.662650 8.980757 9.913420 3.428418 1.093672 3.925282 2.180304 3.416661 5.281706 5.984310 4.366012 8.925610 4.297940 4.108017 8.546992 7.930244 7.667550 6.966199 10.554553 9.456444 10.970873 4.332533 0.000000 2.644957 7.970118 5.759246 6.450587 6.992287 7.263869 5.903915 5.203827 7.141387 4.892406 6.441893 7.705600 4.747533 7.053923 8.644316 6.286914 3.465361 8.677521 7.426920 8.533175 2.193939 3.925529 1.093822 3.450042 2.170557 6.923893 8.223737 4.185792 8.885644 7.735127 7.594768 9.046596 9.417093 8.766869 5.508342 9.659135 7.621435 9.438133 2.521125 5.018750 0.000000 2.646497 9.834500 4.918599 7.216043 8.582491 8.456875 7.592093 5.970702 7.342595 6.213391 8.478058 9.803630 4.709221 6.361058 9.795279 8.480285 3.464975 10.965528 9.785445 10.936388 3.927784 2.192365 3.449349 1.093834 2.171651 7.396394 8.356166 5.517261 10.729503 6.714834 6.635488 10.587968 10.204314 9.843596 7.615779 11.960349 10.016256 11.924408 5.021866 2.543818 4.337090 0.000000 0.3043393 0.1396746 0.0994640 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= 276 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14396 LenP2D= 45371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.02D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1056.18803957477 -1056.28020781958 -0.092168244805 -1056.43591920318 -0.155711383601 -1055.79524731657 0.640671886606 -1056.45695324054 -0.661705923968 -1056.52617127492 -0.069218034383 -1056.52889943618 -0.002728161255 -1056.52929497325 -0.000395537072 -1056.52933925081 -0.000044277558 -1056.52934642687 -0.000007176068 -1056.52924175040 0.000104676472 -1056.52924215546 -0.000000405054 -1056.52924211722 0.000000038237 -1056.52924244314 -0.000000325920 -1056.52924245675 -0.000000013614 -1056.52924245795 -0.000000001193 -1056.52924245804 -0.000000000095 -1056.52924245814 -0.000000000096 -1056.52924245807 0.000000000065 -1056.52924246 19 1.052184468597e+03 -6.438382779463e+03 2.340864185231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02723343e+00 1.10522787e+00 -2.03633197e-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 9 7 7 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 0.032906881 -0.050073957 -0.006889261 0.020165851 -0.016381801 0.004146284 0.018596107 0.012899114 0.007341261 -0.001272932 0.001763393 0.002152554 -0.004194528 -0.005256763 -0.000875604 -0.006444218 -0.007657347 -0.000429370 -0.013293005 0.001213431 -0.000903141 0.012438286 0.006903622 0.001165042 0.000545287 0.011290473 -0.004147519 0.000031591 -0.010690292 0.000011150 -0.004217585 0.014918496 -0.001940037 0.003674189 0.009101606 -0.000674522 -0.010673329 -0.009548191 -0.004618435 0.002683986 0.006227277 0.000991420 -0.002759311 0.009838220 -0.002045001 0.007932548 -0.003290914 0.001343420 -0.004787668 0.009021436 0.002874680 -0.000401372 0.009661340 -0.000960355 -0.000836006 -0.011739947 0.001057347 -0.008191155 -0.010350174 0.000005343 -0.005224509 0.000973701 -0.003833489 0.000803220 0.004478361 0.005695275 -0.000164237 -0.000748755 -0.004479551 0.002015527 0.000598592 0.003953609 -0.020946547 0.031260562 0.004102465 0.001733887 0.000402208 0.000640458 0.000632028 -0.001182902 -0.001033050 0.002457419 -0.000865076 0.000295605 -0.010892606 0.009179425 -0.002131385 -0.004353507 -0.003038823 0.002846633 0.000406882 -0.001605131 -0.002199247 -0.004774855 -0.001940883 -0.001393604 -0.001056571 0.004190087 0.002858941 0.001373217 0.002702164 -0.000866869 0.003982866 -0.003135012 0.000859221 -0.007008075 0.002679968 -0.001226324 0.000130371 -0.004851666 0.000501359 -0.003288274 -0.002241717 -0.000217056 -0.001741826 0.000721089 -0.001542577 -0.000735501 0.001668686 0.000667835 0.002009748 -0.003563654 -0.002066161 0.002737728 -0.003530248 0.000962657 0.050073957 0.008492792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.54246091266 -1056.54289121238 -0.000430299714 -1056.54288978865 0.000001423726 -1056.54280978871 0.000079999938 -1056.54280997267 -0.000000183961 -1056.54281003541 -0.000000062740 -1056.54281039330 -0.000000357883 -1056.54281042892 -0.000000035621 -1056.54281042999 -0.000000001076 -1056.54281043036 -0.000000000371 -1056.54281043034 0.000000000021 -1056.54281043034 0.000000000006 -1056.54281043 12 1.051212612985e+03 -6.392313710202e+03 2.318362105250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.268789 -14.049863 -13.983698 -9.987811 -9.950998 -9.950621 -9.945201 -9.925353 -9.920935 -9.919795 -9.918043 -9.916243 -9.915929 -9.914578 -9.914546 -9.914436 -9.913974 -9.913439 -9.910818 -9.910770 -9.910320 -9.910121 -9.909795 -9.905595 -9.904348 -1.096448 -0.907260 -0.848066 -0.787066 -0.781176 -0.772628 -0.732011 -0.709345 -0.702445 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2018-03-21T13:37:14.000+01:00 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 F N N 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 -0.173227 -0.476534 0.020422 0.258058 -0.031298 0.252505 0.224737 0.195340 -0.566830 -0.620390 0.166418 0.211980 -0.177157 -0.513614 -0.847958 -0.398992 0.379404 -0.389226 -0.260021 -0.214803 -0.350209 -0.366514 -0.405185 -0.397622 0.324532 0.234017 0.224863 0.269769 0.297926 0.226819 0.219541 0.213316 0.248961 0.248010 0.243215 0.239872 0.227886 0.226865 0.261654 0.260440 0.257424 0.255602 0.00000 -9.95062 -9.94520 -9.92535 -9.92094 -9.91979 -9.91804 -9.91624 -9.91593 -9.91458 -9.91455 -9.91444 -9.91397 -9.91344 -9.91082 -9.91077 -9.91032 -9.91012 -9.90980 -9.90559 -9.90435 -1.09645 -0.90726 -0.84807 -0.78707 -0.78118 -0.77263 -0.73201 -0.70935 -0.70245 -0.68734 -0.67766 -0.67223 -0.65562 -0.63300 -0.60048 -0.57511 -0.57186 -0.55770 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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 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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 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 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 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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 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 1.13099 0.86133 1.02547 0.91696 1.28918 1.21969 1.40754 0.44400 0.41267 0.49969 1.15909 0.83116 0.81927 0.74554 0.98267 0.97977 1.16670 0.16691 0.16628 0.46114 1.15984 0.83021 0.88693 0.77837 1.12224 0.90375 0.85841 0.26605 -0.02543 0.24839 1.17438 0.81376 0.74745 0.47115 0.90745 0.89855 0.77290 -0.10218 -0.13275 0.18183 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0.46956 0.87247 0.86739 0.86366 -0.03213 -0.02241 -0.11237 1.17431 0.81414 0.74385 0.54263 0.91655 0.91580 0.80331 0.14924 0.06099 0.25735 1.17439 0.81415 0.75128 0.52892 0.89797 0.93268 0.77798 -0.02911 0.15921 0.24800 1.17442 0.81416 0.75507 0.53552 0.92623 0.90866 0.76390 0.08693 0.01285 0.23781 1.17439 0.81396 0.75222 0.56151 0.88525 0.85505 0.86891 0.19693 0.09956 0.15386 1.17440 0.81398 0.75460 0.56422 0.85200 0.87432 0.87717 0.09616 0.13345 0.21956 1.17434 0.81413 0.74842 0.54645 0.86352 0.88948 0.88124 0.09951 0.18457 0.18393 1.17434 0.81412 0.74864 0.55485 0.89883 0.86923 0.86530 0.19773 0.11521 0.13977 1.17455 0.81396 0.78204 0.33590 0.81265 0.74966 0.91557 0.03863 0.06162 0.00005 0.50823 0.26003 0.51420 0.26326 0.51524 0.20699 0.49322 0.19979 0.51570 0.25313 0.50833 0.27584 0.51247 0.27514 0.50674 0.24649 0.51045 0.24195 0.51563 0.24638 0.51494 0.25187 0.51575 0.25939 0.51577 0.26000 0.51510 0.21584 0.51068 0.21456 0.50997 0.23482 0.50985 0.23621 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 F N N 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 -0.207523 -0.478533 -0.028760 0.267466 0.025492 0.189704 0.203361 0.192782 -0.578420 -0.621265 0.169611 0.210030 -0.113036 -0.500259 -0.838445 -0.394212 0.354881 -0.378164 -0.255485 -0.215541 -0.361627 -0.359859 -0.385591 -0.378028 0.315354 0.231736 0.222545 0.277768 0.306995 0.231176 0.215828 0.212395 0.246770 0.247607 0.237983 0.233198 0.224859 0.224226 0.269059 0.274757 0.255217 0.253944 0.00000 -2.17705003e+00 1.17787519e+00 -2.18931924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5335 2.9939 -0.5565 6.3161 -142.9041 -132.9263 -145.2379 -2.9973 6.6609 -1.6640 -2.5480 7.4298 -4.8818 -2.9973 6.6609 -1.6640 -182.0464 26.7158 3.1234 -70.3097 43.5719 5.8124 30.6171 -2.9580 0.9260 1.0952 -8650.4539 -3976.8307 -471.9113 180.9841 91.4902 205.7112 -121.6620 -243.3540 -97.3693 -2303.9869 -1589.5621 -782.9868 -113.1966 -78.5918 -54.9921 0 -1056.5428104 3.211E-9 4.302E-5 -1.8943908,5.5238679,-3.6294771,-2.2284306,4.9521847,-1.2371225 C01 [X(C22H17F1N2)] -2.17705 1.1778752 -0.2189319 @ 0.000072317 -0.000086134 -0.000006798 -0.000024297 0.000046072 -0.000036770 -0.000047066 -0.000011794 -0.000109292 -0.000010396 0.000019073 0.000024124 -0.000007154 -0.000049048 -0.000050070 0.000046258 0.000110953 0.000011137 0.000000867 0.000011191 0.000064531 -0.000037262 -0.000034095 0.000015349 0.000017403 -0.000085645 0.000036724 -0.000016873 0.000007360 -0.000011298 0.000003745 -0.000021051 -0.000032368 0.000000943 -0.000044535 0.000045599 0.000076818 0.000073965 0.000066552 0.000086064 -0.000034135 0.000025101 0.000099537 -0.000139202 -0.000022110 0.000012405 0.000013414 -0.000008731 -0.000028770 -0.000068505 -0.000049798 -0.000018442 0.000007131 -0.000009528 -0.000021007 -0.000016602 0.000000078 0.000021713 -0.000008617 0.000000724 -0.000038134 0.000093973 0.000022982 0.000003951 0.000028177 0.000035586 0.000069668 -0.000078754 -0.000019547 0.000063877 -0.000074195 0.000013468 -0.000136702 0.000156915 0.000022757 -0.000016768 0.000032685 -0.000026440 -0.000024015 0.000031285 -0.000038968 0.000000228 -0.000003608 0.000008268 -0.000001582 -0.000009153 -0.000000778 -0.000010262 -0.000004358 0.000013356 -0.000054207 0.000022799 -0.000018525 -0.000023952 0.000008831 0.000014352 -0.000026701 0.000006195 -0.000013875 -0.000037939 0.000032346 -0.000011112 0.000008738 0.000005606 0.000009155 0.000008474 0.000002300 -0.000000333 0.000002548 -0.000001150 0.000008634 0.000003160 -0.000010204 0.000002678 0.000007968 0.000007389 0.000000850 -0.000010293 0.000031285 0.000003653 -0.000005657 0.000007466 0.000017137 -0.000009204 0.000024373 0.000003546 311.2472031999998 AuxInfo=1/0/N:15,19,20,16,18,21,22,23,24,9,14,10,6,17,25,4,11,8,7,12,5,13,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:42FNN2C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s5;s4;s4;s7s8;s7;s2s11;s3s8;s3s9;s6;s11;s13;s12;s16;s18s19;s17;s17;s21;s22;s1s23s24;s9;s9;s10;s2;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278937 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H17FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.2472031999998 0 1 AuxInfo=1/0/N:15,19,20,16,18,21,22,23,24,9,14,10,6,17,25,4,11,8,7,12,5,13,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:42FNN2C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s5;s4;s4;s7s8;s7;s2s11;s3s8;s3s9;s6;s11;s13;s12;s16;s18s19;s17;s17;s21;s22;s1s23s24;s9;s9;s10;s2;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8316.inp" -scrdir="/scratch/" chk=000278937-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 000278937 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 19 14 14 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 18.9984033 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000055 0.069283 0.013501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.863448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.1961861318 284 668 284 86 86 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 42 42 42 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 0 311.2472031999998 AuxInfo=1/0/N:15,19,20,16,18,21,22,23,24,9,14,10,6,17,25,4,11,8,7,12,5,13,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:42FNN2C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s5;s4;s4;s7s8;s7;s2s11;s3s8;s3s9;s6;s11;s13;s12;s16;s18s19;s17;s17;s21;s22;s1s23s24;s9;s9;s10;s2;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.986695 0.000000 6.374574 6.509312 0.000000 7.984381 3.764062 2.936757 0.000000 8.891512 1.403988 5.111011 2.412014 0.000000 9.032249 2.544687 4.341875 1.415564 1.418211 0.000000 7.745644 2.301306 4.889458 2.836707 1.436254 2.508605 0.000000 6.645714 4.189449 2.479763 1.443039 2.803798 2.492389 2.438790 0.000000 8.414408 5.108652 2.523007 1.522602 3.840286 2.577390 4.354954 2.516242 0.000000 6.521515 3.624346 3.723707 2.480784 2.453501 2.895942 1.408520 1.416476 3.833765 0.000000 8.357724 2.305433 6.289791 4.264635 2.329324 3.692871 1.459649 3.863468 5.785801 2.637508 0.000000 9.727208 1.407772 7.125486 4.666035 2.297901 3.681944 2.326440 4.690003 6.130187 3.721561 1.437706 0.000000 5.717456 5.685381 1.322143 2.518717 4.298874 3.834357 3.823948 1.496330 2.813299 2.543741 5.171418 6.129355 0.000000 7.846113 6.157773 1.485426 2.505166 4.824757 3.765915 5.006428 2.804955 1.545415 4.159266 6.443030 7.012028 2.389569 0.000000 10.444249 3.072882 5.342653 2.580131 2.549679 1.520189 3.891613 3.905084 3.063190 4.415599 4.857473 4.447227 5.097383 4.429018 0.000000 8.100565 3.634960 7.106065 5.467987 3.730352 5.059113 2.644634 4.799115 6.975795 3.413874 1.414395 2.460985 5.902715 7.468775 6.268688 0.000000 4.218282 6.572394 2.397045 3.870057 5.262348 5.070166 4.451719 2.605190 4.259141 3.055910 5.584815 6.753649 1.500470 3.763610 6.423736 5.996885 0.000000 10.730940 2.549671 8.519854 6.067215 3.676878 5.021417 3.677865 6.081680 7.516116 5.036909 2.492388 1.409849 7.500753 8.408261 5.600792 2.879956 8.039820 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AuxInfo=1/0/N:15,19,20,16,18,21,22,23,24,9,14,10,6,17,25,4,11,8,7,12,5,13,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:42FNN2C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s5;s4;s4;s7s8;s7;s2s11;s3s8;s3s9;s6;s11;s13;s12;s16;s18s19;s17;s17;s21;s22;s1s23s24;s9;s9;s10;s2;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043393 0.1396746 0.0994640 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= 17020 NPrTT= 88147 LenC2= 14396 LenP2D= 45371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.02D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 277 277 277 277 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1056.22763032809 -1056.30948425856 -0.081853930475 -1056.44497708159 -0.135492823033 -1055.81319966267 0.631777418924 -1056.46991765898 -0.656717996312 -1056.53581546387 -0.065897804886 -1056.54190156212 -0.006086098256 -1056.54249297279 -0.000591410661 -1056.54257243524 -0.000079462457 -1056.54258434239 -0.000011907151 -1056.54288013071 -0.000295788313 -1056.54288077677 -0.000000646061 -1056.54288062867 0.000000148101 -1056.54288118674 -0.000000558071 -1056.54288121767 -0.000000030932 -1056.54288122021 -0.000000002543 -1056.54288122053 -0.000000000321 -1056.54288122064 -0.000000000105 -1056.54288122064 0.000000000000 -1056.54288122 19 1.051212271241e+03 -6.392313589735e+03 2.318362251141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517638. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 8.67D+02 1.41D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.30D+02 3.26D+00. 126 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.24D+00 7.61D-02. 126 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.72D-04 1.44D-03. 96 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.16D-07 2.12D-05. 15 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.39D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 6.39D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.973 -26.725 321.442 18.933 -2.105 135.770 660.102 -58.822 661.522 62.589 -15.154 251.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5134S 2018-03-21T13:58:49.000+01:00 -24.26879 -14.04986 -13.98370 -9.98782 -9.95099 -9.95062 -9.94520 -9.92534 -9.92094 -9.91980 -9.91804 -9.91625 -9.91594 -9.91459 -9.91455 -9.91443 -9.91397 -9.91343 -9.91083 -9.91077 -9.91031 -9.91012 -9.90979 -9.90560 -9.90434 -1.09645 -0.90725 -0.84807 -0.78709 -0.78118 -0.77263 -0.73201 -0.70934 -0.70244 -0.68733 -0.67766 -0.67223 -0.65562 -0.63300 -0.60048 -0.57511 -0.57186 -0.55770 -0.55325 -0.53522 -0.51668 -0.49416 -0.49221 -0.47577 -0.45852 -0.45469 -0.43639 -0.43019 -0.42435 -0.41228 -0.40298 -0.39847 -0.39650 -0.39434 -0.39080 -0.38625 -0.38417 -0.37960 -0.37668 -0.36984 -0.35702 -0.35588 -0.34215 -0.33714 -0.33490 -0.32874 -0.32080 -0.31734 -0.31397 -0.30681 -0.30104 -0.29826 -0.29242 -0.27068 -0.24656 -0.23600 -0.22950 -0.21162 -0.19578 -0.19362 -0.18443 -0.07583 -0.06395 -0.04563 -0.03866 -0.02324 -0.00584 0.02679 0.03693 0.05361 0.08217 0.08849 0.09330 0.09517 0.10134 0.10789 0.11234 0.11790 0.12055 0.12641 0.12842 0.13236 0.13430 0.14387 0.14644 0.15199 0.15456 0.16004 0.16564 0.16875 0.17338 0.17850 0.18477 0.18968 0.19449 0.20414 0.20511 0.20804 0.22153 0.22598 0.22931 0.23597 0.23868 0.24266 0.25210 0.25822 0.26582 0.26796 0.27008 0.27871 0.28530 0.28921 0.29537 0.29750 0.30220 0.30737 0.31122 0.31824 0.32293 0.32807 0.33062 0.33961 0.34059 0.34634 0.34758 0.35346 0.35607 0.36083 0.36332 0.37061 0.37497 0.37951 0.38252 0.38436 0.39088 0.39174 0.39673 0.39897 0.40428 0.40757 0.41018 0.41812 0.42175 0.42530 0.42765 0.43336 0.43991 0.45186 0.45296 0.46333 0.46887 0.48266 0.48729 0.48886 0.49498 0.51234 0.51585 0.52116 0.52856 0.54149 0.55240 0.57203 0.57246 0.58238 0.59860 0.60490 0.60803 0.61548 0.62187 0.62814 0.63065 0.63967 0.64316 0.65719 0.67026 0.68320 0.68546 0.70065 0.73283 0.73491 0.74434 0.76767 0.79592 0.80152 0.83781 0.84817 0.86353 0.88663 0.89031 0.89285 0.89697 0.89992 0.91656 0.92655 0.93366 0.93863 0.94938 0.96221 0.96379 0.97165 0.98828 1.00537 1.01701 1.03557 1.05337 1.06434 1.07504 1.09500 1.09596 1.10021 1.11470 1.12326 1.13161 1.15618 1.16016 1.17298 1.18011 1.18814 1.20790 1.21466 1.22656 1.25518 1.27772 1.29023 1.31181 1.32001 1.35945 1.38661 1.42629 1.45922 1.46426 1.50287 1.52491 1.93493 22.26865 22.37977 22.45651 22.51799 22.54995 22.56393 22.56724 22.57443 22.60099 22.60684 22.62803 22.64446 22.65432 22.67382 22.68986 22.69295 22.71037 22.74984 22.76385 22.77404 22.80493 22.84927 31.51697 31.56944 52.99490 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 F N N 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 -0.207535 -0.478549 -0.028632 0.267196 0.025272 0.189932 0.203574 0.193040 -0.578331 -0.621367 0.169699 0.209820 -0.113134 -0.500304 -0.838419 -0.394212 0.355045 -0.378071 -0.255545 -0.215539 -0.361803 -0.360005 -0.385655 -0.378056 0.315452 0.231740 0.222535 0.277771 0.307016 0.231167 0.215865 0.212382 0.246749 0.247582 0.237972 0.233171 0.224885 0.224215 0.269060 0.274816 0.255246 0.253959 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 F N N C C C C C C C C C C C C C C C C C C C C C C -0.207535 -0.171534 -0.028632 0.267196 0.025272 0.189932 0.203574 0.193040 -0.124056 -0.343596 0.169699 0.209820 -0.113134 -0.053272 -0.131706 -0.156240 0.355045 -0.144900 -0.030660 0.008677 -0.092743 -0.085189 -0.130409 -0.124097 0.315452 0.00000 2.24082901e+00 1.05905338e+00 1.79181370e-01 3.58973162e+02 -2.67248309e+01 3.21442045e+02 1.89331132e+01 -2.10472642e+00 1.35769808e+02 -51.4548 -3.1976 -0.0002 0.0007 0.0007 5.7807 8.6350 35.0353 45.9920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.3427 35.0157 45.9897 51.5881 77.5817 101.8312 119.9835 140.1747 141.1011 200.4879 221.1383 238.0428 259.4938 271.8215 304.7215 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