Gaussian 09 GINC-KIMIK2033 CBGUSER 000292071 EM64L-G09RevD.01 10-Apr-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 264.19739999999985 0 1 AuxInfo=1/0/N:10,21,15,19,20,13,14,17,18,11,12,6,16,7,8,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:35O1NNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s4s6;s1s3s8;s6;s7;s7;s11;s12;s13s14;s5;s16;s16;s17;s18;s19s20;s3;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21205.inp" -scrdir="/scratch/" chk=000292071.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 000292071 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 6 6 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 9 3 6 7 9 22 5 8 16 8 10 11 12 9 23 24 25 13 26 14 27 15 28 15 29 30 17 18 19 31 20 32 21 33 21 34 35 1.2001 1.4321 1.4245 1.4554 1.4743 1.0262 1.2564 1.4086 1.4446 1.3906 1.4725 1.405 1.4031 1.4807 1.1015 1.1036 1.1078 1.3966 1.0892 1.397 1.0923 1.3992 1.0902 1.3988 1.0906 1.0894 1.4064 1.4089 1.3965 1.0894 1.3952 1.0917 1.3987 1.0889 1.3998 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 6 2 2 9 5 4 2 2 8 2 2 11 4 4 6 1 1 3 6 6 6 23 23 24 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 6 7 7 9 22 22 8 16 8 10 10 11 12 12 6 9 9 3 8 8 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 107.0085 115.8862 121.8747 108.0365 112.9926 119.3848 118.14 117.3379 109.407 121.5412 128.8901 116.8533 121.9405 121.1797 120.9057 130.0276 109.0646 119.7529 136.2405 103.9752 113.0911 111.5029 110.7725 107.5227 107.4133 106.1986 118.9267 120.5432 120.5257 118.9943 120.4413 120.5644 120.4143 119.6423 119.9424 120.383 119.6008 120.016 120.1002 119.9395 119.9601 125.0303 114.4788 120.4249 119.4497 120.06 120.49 119.3749 119.7179 120.9068 120.2905 119.7581 119.9514 120.3383 119.729 119.9323 120.1199 119.9801 119.8999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 3 3 7 7 3 3 6 6 2 2 22 22 8 5 5 4 4 2 2 10 10 2 2 2 8 8 8 2 2 12 12 2 2 11 11 4 4 6 6 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 5 5 18 18 5 5 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 5 8 8 16 16 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 22 9 22 8 10 8 10 11 12 11 12 1 8 1 8 16 6 9 17 18 4 9 4 9 23 24 25 23 24 25 13 26 13 26 14 27 14 27 1 3 1 3 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -16.4135 -150.7389 -156.0761 69.5985 13.6803 -170.5535 150.3859 -33.8479 -147.4912 30.6564 79.3021 -102.5504 -168.9478 12.7679 -38.0419 143.6738 -179.1709 -175.5906 3.8212 23.7308 -159.2259 173.9773 -5.5461 -1.386 179.0906 48.4508 -72.8655 169.0923 -136.6819 102.0018 -16.0403 178.5859 -0.6527 0.4233 -178.8153 -178.1701 1.7338 -0.1019 179.802 -1.7855 176.0606 177.6804 -4.4734 -0.3827 179.9731 178.8561 -0.7881 -0.2636 179.8905 179.8327 -0.0133 0.0257 -179.8079 179.6688 -0.1648 0.3034 -179.863 -179.8513 -0.0177 177.0668 -2.7468 0.1876 -179.6261 -177.6575 2.1305 -0.465 179.323 0.1669 -179.8304 179.9797 -0.0175 0.3901 -179.8384 -179.3953 0.3762 -0.2423 179.9205 179.755 -0.0822 -0.04 179.7973 -179.811 0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9816 LenP2D= 31440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00437 0.00841 0.01073 0.01135 0.01393 0.01484 0.01589 0.01650 0.01779 0.01931 0.02008 0.02055 0.02059 0.02073 0.02087 0.02096 0.02101 0.02105 0.02108 0.02110 0.02116 0.02117 0.02119 0.02120 0.02126 0.02138 0.02847 0.03982 0.07252 0.07360 0.07683 0.13058 0.15345 0.15605 0.15964 0.15989 0.15998 0.15999 0.16000 0.16000 0.16002 0.16005 0.16018 0.16054 0.16143 0.21756 0.21963 0.21995 0.22047 0.22778 0.23016 0.23655 0.24161 0.24524 0.24725 0.24963 0.25286 0.25636 0.25856 0.26602 0.28750 0.32088 0.32865 0.33269 0.33433 0.33530 0.34555 0.34620 0.34756 0.34797 0.34886 0.34907 0.34917 0.34937 0.34974 0.35201 0.35296 0.36928 0.38403 0.39517 0.40841 0.41315 0.41677 0.41741 0.43129 0.43383 0.43903 0.44999 0.45255 0.45315 0.45570 0.45756 0.45879 0.46224 0.47123 0.52991 0.69094 0.99874 RFO step: Lambda=-1.68471354D-07. 1 2 3 0.00256399 0.00000326 0.00000000 0.00000197 0.00000012 0.00000012 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 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 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 2.37740 2.67992 2.62231 2.69827 2.72101 1.93404 2.48791 2.63204 2.71204 2.66615 2.83146 2.68169 2.68379 2.81079 2.08672 2.08964 2.08083 2.66494 2.06600 2.66494 2.06850 2.67308 2.06960 2.67287 2.06966 2.06868 2.69279 2.68456 2.65974 2.06814 2.66582 2.06912 2.68135 2.07176 2.67391 2.07021 2.07099 1.88331 2.08934 2.28612 1.93148 2.05836 2.14249 2.02355 1.98668 1.90575 2.16421 2.21147 2.10052 2.08486 2.09718 2.08773 2.29487 1.90057 2.13762 2.34953 1.79596 1.95529 1.95528 1.87668 1.88437 1.91511 1.87544 2.08639 2.09919 2.09721 2.08714 2.09090 2.10469 2.10562 2.08177 2.09561 2.10453 2.08259 2.09598 2.08529 2.09890 2.09898 2.19318 1.99971 2.09029 2.08857 2.07321 2.12141 2.09802 2.05722 2.12794 2.10309 2.09200 2.08809 2.09437 2.09291 2.09591 2.09203 2.09438 2.09677 -0.11854 -2.71402 -3.04969 0.63801 0.07156 -3.00999 2.97044 -0.11111 -2.60476 0.49901 0.80329 -2.37612 -3.01798 0.11202 -0.45350 2.67650 -3.13413 -3.14014 0.00774 -0.01069 3.13348 -3.13772 -0.00110 -0.05821 3.07840 0.71624 -1.40455 2.82182 -2.35460 1.80778 -0.24903 3.12391 0.01221 0.02040 -3.09130 -3.10961 0.06418 -0.00576 -3.11515 -0.08662 3.06872 3.06075 -0.06710 -0.02076 -3.14122 3.09098 -0.02948 -0.00878 -3.13648 3.10035 -0.02735 0.00639 -3.13017 3.12668 -0.00988 0.00852 -3.13810 3.13611 -0.01051 -3.13965 0.00022 -0.00076 3.13911 3.14038 -0.00118 0.00120 -3.14036 -0.00010 3.14132 -3.13992 0.00150 -0.00078 3.14132 3.14078 -0.00031 0.00052 3.14145 -3.14090 0.00003 -0.00008 -3.14101 3.14100 0.00008 -0.00013 0.00001 -0.00006 0.00004 0.00009 0.00001 -0.00002 -0.00003 -0.00009 0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 0.00000 0.00004 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00001 -0.00008 0.00000 -0.00007 0.00007 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 -0.00001 -0.00005 0.00003 0.00011 -0.00011 -0.00014 0.00010 -0.00006 -0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 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-0.00049 0.00009 -0.00016 0.00018 0.00034 0.00022 0.00038 -0.00008 -0.00007 0.00013 0.00013 -0.00009 -0.00007 0.00015 0.00017 0.00008 -0.00003 0.00008 -0.00003 0.00001 0.00011 -0.00001 0.00010 0.00036 0.00027 -0.00007 -0.00016 -0.00018 0.00004 0.00020 0.00042 -0.00009 -0.00031 0.00001 -0.00022 -0.00019 -0.00009 -0.00041 -0.00032 0.00010 0.00001 0.00033 0.00023 0.00003 0.00013 -0.00006 0.00004 2.37729 2.67998 2.62226 2.69837 2.72122 1.93407 2.48800 2.63193 2.71175 2.66624 2.83130 2.68168 2.68372 2.81084 2.08673 2.08966 2.08087 2.66497 2.06603 2.66498 2.06850 2.67312 2.06960 2.67291 2.06967 2.06870 2.69279 2.68464 2.65981 2.06815 2.66578 2.06912 2.68135 2.07177 2.67397 2.07022 2.07099 1.88346 2.08944 2.28596 1.93136 2.05843 2.14248 2.02368 1.98647 1.90572 2.16398 2.21173 2.10027 2.08495 2.09735 2.08762 2.29496 1.90058 2.13754 2.34956 1.79600 1.95531 1.95544 1.87697 1.88431 1.91489 1.87525 2.08632 2.09906 2.09743 2.08706 2.09082 2.10485 2.10555 2.08187 2.09557 2.10448 2.08272 2.09591 2.08540 2.09888 2.09889 2.19310 1.99984 2.09024 2.08860 2.07328 2.12130 2.09803 2.05724 2.12791 2.10309 2.09200 2.08810 2.09440 2.09285 2.09593 2.09200 2.09436 2.09683 -0.11826 -2.71360 -3.04976 0.63808 0.07154 -3.01002 2.97087 -0.11069 -2.60435 0.49977 0.80320 -2.37586 -3.01825 0.11161 -0.45389 2.67598 -3.13454 -3.14132 0.00660 -0.01354 3.13104 -3.13791 -0.00133 -0.05842 3.07816 0.71496 -1.40588 2.82046 -2.35588 1.80647 -0.25038 3.12425 0.01234 0.02040 -3.09151 -3.10986 0.06369 -0.00567 -3.11531 -0.08644 3.06906 3.06097 -0.06672 -0.02083 -3.14129 3.09111 -0.02935 -0.00887 -3.13655 3.10051 -0.02717 0.00647 -3.13020 3.12676 -0.00991 0.00853 -3.13799 3.13610 -0.01041 -3.13929 0.00049 -0.00083 3.13896 3.14020 -0.00114 0.00140 -3.13994 -0.00019 3.14102 -3.13992 0.00128 -0.00096 3.14122 3.14037 -0.00063 0.00063 3.14146 -3.14057 0.00025 -0.00005 -3.14088 3.14094 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.009912 0.002564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.718155e-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 1 2 2 2 3 3 4 4 5 6 6 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 9 3 6 7 9 22 5 8 16 8 10 11 12 9 23 24 25 13 26 14 27 15 28 15 29 30 17 18 19 31 20 32 21 33 21 34 35 1.2581 1.4182 1.3877 1.4279 1.4399 1.0234 1.3165 1.3928 1.4351 1.4109 1.4983 1.4191 1.4202 1.4874 1.1042 1.1058 1.1011 1.4102 1.0933 1.4102 1.0946 1.4145 1.0952 1.4144 1.0952 1.0947 1.425 1.4206 1.4075 1.0944 1.4107 1.0949 1.4189 1.0963 1.415 1.0955 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 2 9 5 4 2 2 8 2 2 11 4 4 6 1 1 3 6 6 6 23 23 24 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 6 7 7 9 22 22 8 16 8 10 10 11 12 12 6 9 9 3 8 8 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 107.9055 119.7104 130.9853 110.6659 117.9356 122.7559 115.9407 113.8284 109.1915 123.9999 126.7077 120.3509 119.4539 120.1596 119.6179 131.4864 108.8949 122.4767 134.6181 102.9007 112.03 112.0295 107.5259 107.9664 109.7279 107.4549 119.5414 120.2748 120.1616 119.5844 119.7996 120.59 120.643 119.2764 120.0694 120.5807 119.3237 120.0909 119.4786 120.2579 120.2629 125.6599 114.5749 119.765 119.666 118.7862 121.5478 120.2076 117.8703 121.9222 120.4982 119.8628 119.639 119.9987 119.9146 120.0867 119.8645 119.9994 120.1361 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 3 3 7 7 3 3 6 6 2 2 22 22 8 5 5 4 4 2 2 10 10 2 2 2 8 8 8 2 2 12 12 2 2 11 11 4 4 6 6 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 5 5 18 18 5 5 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 5 8 8 16 16 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 22 9 22 8 10 8 10 11 12 11 12 1 8 1 8 16 6 9 17 18 4 9 4 9 23 24 25 23 24 25 13 26 13 26 14 27 14 27 1 3 1 3 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 -6.7919 -155.502 -174.7346 36.5552 4.1003 -172.4597 170.1936 -6.3664 -149.242 28.5914 46.025 -136.1417 -172.9174 6.4182 -25.9836 153.3519 -179.5726 -179.917 0.4434 -0.6125 179.5353 -179.7779 -0.0632 -3.3354 176.3793 41.0377 -80.475 161.6781 -134.9088 103.5784 -14.2685 178.987 0.6998 1.169 -177.1182 -178.1674 3.6775 -0.3299 -178.4849 -4.9629 175.8246 175.3682 -3.8443 -1.1893 -179.9784 177.0999 -1.6892 -0.503 -179.7069 177.6372 -1.5668 0.3663 -179.3454 179.1458 -0.5659 0.4882 -179.8002 179.686 -0.6023 -179.8886 0.0128 -0.0435 179.858 179.9304 -0.0676 0.0687 -179.9293 -0.0057 179.9846 -179.9044 0.0859 -0.0445 179.9843 179.9535 -0.0177 0.0301 179.9918 -179.9602 0.0015 -0.0049 -179.9665 179.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85922 0.97385 0.83090 1.26355 1.07603 1.07663 0.37531 0.28082 0.30670 1.15936 0.83080 0.83545 0.79681 0.97015 0.98540 1.05835 0.10891 0.22357 0.25393 1.15948 0.83075 0.85036 0.78878 0.99284 0.97685 1.03922 0.17857 0.27901 0.27073 1.15975 0.83018 0.89336 0.77547 0.91024 1.00426 0.99097 -0.02634 0.24382 0.26170 1.15985 0.83007 0.89581 0.85891 0.90306 0.97411 0.99708 -0.03573 0.24337 0.24834 1.17445 0.81392 0.77411 0.32310 0.85109 0.86693 0.82154 -0.03785 0.04437 0.02042 1.17438 0.81401 0.76364 0.34867 0.80785 0.95557 0.81780 -0.05909 -0.13639 0.13329 1.17423 0.81403 0.75043 0.40281 0.86773 0.88611 0.87823 0.07067 0.15747 0.22670 1.17450 0.81396 0.79494 0.20066 0.81401 0.85999 0.84189 0.07984 0.12790 0.15365 1.17411 0.81434 0.72347 0.71669 0.96317 0.89284 0.90901 0.25178 0.15703 0.18809 1.17435 0.81405 0.75386 0.53002 0.90413 0.92446 0.80515 0.06954 0.16988 0.22810 1.17435 0.81406 0.75324 0.53473 0.91064 0.93562 0.78681 0.08950 0.18400 0.17876 1.17439 0.81413 0.75638 0.51483 0.90046 0.93708 0.78381 0.04404 0.10028 0.18797 1.17439 0.81412 0.75707 0.51638 0.89743 0.93610 0.78591 0.02794 0.07898 0.21315 1.17439 0.81415 0.75625 0.52486 0.92057 0.90980 0.79023 0.16093 -0.02004 0.21308 1.17441 0.81401 0.77297 0.33976 0.85950 0.81363 0.90885 -0.03720 0.16462 -0.00487 1.17435 0.81409 0.75507 0.51820 0.94384 0.77763 0.90743 0.10104 0.19916 0.13573 1.17439 0.81404 0.75778 0.53985 0.92066 0.78000 0.91723 0.04118 0.21406 0.19434 1.17439 0.81413 0.75685 0.50798 0.91892 0.78804 0.91450 -0.04975 0.23146 0.14716 1.17439 0.81415 0.75687 0.50403 0.93553 0.78627 0.90166 0.06933 0.20269 0.05645 1.17440 0.81414 0.75794 0.51613 0.94261 0.78159 0.89302 0.13477 0.20007 0.03139 0.49042 0.19009 0.50597 0.24166 0.50492 0.25398 0.50070 0.21461 0.51580 0.22734 0.51084 0.20855 0.51772 0.24466 0.51695 0.24428 0.51771 0.24310 0.51427 0.22700 0.51247 0.22418 0.51908 0.25169 0.51886 0.24882 0.51923 0.24880 4.7346 3.3454 -2.4441 6.2914 -89.5391 -121.9578 -120.4399 -1.9148 1.7987 2.5682 21.1065 -11.3122 -9.7943 -1.9148 1.7987 2.5682 -3.9317 -9.3415 -44.8344 42.7095 2.3247 -39.9957 -10.5427 2.2414 -31.7656 10.9933 -9512.2430 -801.7581 -817.4877 9.0653 -200.4094 53.1221 248.7519 120.5353 206.3080 -1948.9683 -1915.9932 -300.1883 -6.3829 25.0320 -44.1924 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 0 264.19739999999985 AuxInfo=1/0/N:10,21,15,19,20,13,14,17,18,11,12,6,16,7,8,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:35O1NNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s4s6;s1s3s8;s6;s7;s7;s11;s12;s13s14;s5;s16;s16;s17;s18;s19s20;s3;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539081 0.000000 2.366730 1.418151 0.000000 3.298085 3.589888 3.666195 0.000000 3.106133 4.572691 4.284351 1.316544 0.000000 3.600526 1.387668 2.268665 2.423390 3.594116 0.000000 4.798207 1.427863 2.461121 4.931895 5.975019 2.561928 0.000000 2.534514 2.281083 2.289541 1.392817 2.297281 1.410867 3.679715 0.000000 1.258067 2.350693 1.439896 2.626224 2.954882 2.358404 3.690317 1.487404 0.000000 5.031948 2.548727 3.710988 2.995664 4.309867 1.498345 3.168888 2.600531 3.817217 0.000000 5.952313 2.469885 3.703919 5.585124 6.750968 3.185723 1.419090 4.500265 4.795514 3.222345 0.000000 5.190846 2.459685 2.893984 5.913702 6.828968 3.703244 1.420202 4.604318 4.272561 4.412061 2.460873 0.000000 7.187661 3.753510 4.860059 6.967401 8.136787 4.556894 2.444582 5.872971 6.075249 4.472827 1.410225 2.828039 0.000000 6.573013 3.747270 4.277252 7.234606 8.203226 4.932971 2.446079 5.954267 5.673409 5.393231 2.829411 1.410227 2.443487 0.000000 7.461858 4.258606 5.099017 7.697159 8.787250 5.286494 2.831050 6.496493 6.451208 5.425688 2.454201 2.453345 1.414533 1.414423 0.000000 4.479863 5.856792 5.694278 2.306426 1.435148 4.729614 7.224155 3.585917 4.388220 5.114642 7.880855 8.137928 9.265585 9.486729 9.998115 0.000000 5.640704 6.319574 6.456194 2.798162 2.544517 5.025756 7.582684 4.190786 5.306479 4.984679 8.034486 8.612957 9.383842 9.884733 10.236944 1.424963 0.000000 4.943932 6.974248 6.590656 3.574028 2.402824 5.966881 8.376470 4.699997 5.188083 6.489094 9.128140 9.194301 10.517861 10.577223 11.184450 1.420607 2.461414 0.000000 6.902191 7.723518 7.851649 4.202008 3.802453 6.417872 8.972256 5.594773 6.667248 6.273232 9.378938 10.005508 10.712736 11.266472 11.594224 2.448840 1.407475 2.826852 0.000000 6.352918 8.270490 7.967024 4.757813 3.716148 7.180879 9.654416 5.989596 6.578976 7.524420 10.332099 10.512600 11.719347 11.880622 12.439795 2.454541 2.837843 1.410691 2.452539 0.000000 7.211505 8.600735 8.523094 5.011021 4.263376 7.376403 9.922356 6.365967 7.218160 7.435771 10.447670 10.880637 11.811202 12.197336 12.630002 2.832906 2.453849 2.447082 1.418910 1.414973 0.000000 2.710976 2.102023 1.023448 4.595435 5.109213 3.183744 2.709532 3.237682 2.171502 4.576319 3.924170 2.839313 4.913109 4.099222 4.992363 6.536873 7.369034 7.339113 8.755316 8.734991 9.368429 0.000000 5.684723 2.796945 4.071614 3.905129 5.196382 2.169242 2.963503 3.399516 4.444350 1.104247 2.903953 4.047567 3.939173 4.847132 4.808444 6.002523 5.832412 7.368323 7.080227 8.390408 8.268921 4.882792 0.000000 5.593882 3.035641 4.254645 3.562877 4.846822 2.170424 3.497675 3.236114 4.405968 1.105792 3.158412 4.869000 4.369496 5.724473 5.527544 5.572526 5.342663 6.950238 6.570640 7.932811 7.772762 4.996557 1.787579 0.000000 5.213764 3.392673 4.335346 2.551545 3.825482 2.109785 4.180605 2.688150 4.104730 1.101127 4.317631 5.342925 5.540000 6.372793 6.463275 4.383027 4.063613 5.790208 5.295450 6.712016 6.507708 5.285381 1.803528 1.779247 0.000000 6.053687 2.707150 4.024404 5.237756 6.448031 3.005440 2.184813 4.327762 4.869666 2.757232 1.093279 3.452232 2.175612 3.922028 3.443481 7.469214 7.501812 8.759544 8.803425 9.897481 9.920674 4.361682 2.666322 2.358732 3.829016 0.000000 4.657164 2.683303 2.603842 5.818764 6.573288 3.896126 2.181800 4.500583 3.912789 4.835595 3.450359 1.094602 3.922225 2.181280 3.447123 7.919237 8.533988 8.861712 9.919464 10.206105 10.685537 2.492235 4.562166 5.445342 5.637820 4.354653 0.000000 8.091445 4.634108 5.812383 7.620111 8.834021 5.269975 3.434280 6.625963 6.955869 4.950600 2.167655 3.923186 1.095187 3.438050 2.180085 9.884632 9.884192 11.179045 11.167158 12.327812 12.326292 5.883246 4.415374 4.645944 5.985064 2.495283 5.017397 0.000000 7.103593 4.625050 4.932861 8.048057 8.940624 5.838901 3.436049 6.752248 6.324568 6.371698 3.924621 2.168195 3.438273 1.095219 2.180242 10.247936 10.713087 11.275861 12.092824 12.596357 12.973761 4.649670 5.796575 6.772957 7.306130 5.017202 2.503803 4.346899 0.000000 8.520836 5.353268 6.165152 8.777725 9.877612 6.365008 3.925748 7.588557 7.532778 6.421540 3.445190 3.444620 2.181700 2.181654 1.094698 11.078554 11.286416 12.273145 12.632379 13.522003 13.690461 6.001583 5.741515 6.475610 7.447668 4.346434 4.351669 2.514905 2.515250 0.000000 5.704230 5.744556 6.105582 2.508805 2.796284 4.384181 6.909102 3.822530 5.134843 4.094199 7.232768 8.007935 8.547081 9.213005 9.459336 2.174898 1.094412 3.444883 2.188740 3.932039 3.454880 7.054674 4.913997 4.411200 3.117863 6.654101 8.042541 8.988161 10.085798 10.484235 0.000000 4.407053 6.936222 6.338056 3.859012 2.551691 6.103758 8.353759 4.737034 4.901699 6.853372 9.224265 9.059527 10.605329 10.464538 11.174760 2.161311 3.439543 1.094929 3.921251 2.195995 3.452159 6.984373 7.722349 7.352671 6.286465 8.946036 8.628792 11.334762 11.098284 12.266884 4.327020 0.000000 7.810362 8.266319 8.550452 4.889399 4.707967 6.910004 9.430819 6.264775 7.458537 6.533144 9.705952 10.516286 10.992268 11.714771 11.938179 3.443814 2.172460 3.923163 1.096330 3.443546 2.180328 9.481648 7.274986 6.751519 5.504314 9.068157 10.513499 11.361038 12.574285 12.943640 2.526038 5.017577 0.000000 6.926798 9.149396 8.729835 5.715622 4.577873 8.126456 10.550703 6.874828 7.310516 8.555535 11.285610 11.351985 12.676494 12.737668 13.355141 3.446572 3.933348 2.175226 3.446458 1.095506 2.180929 9.440260 9.421283 8.973199 7.770575 10.879840 10.981347 13.313555 13.414403 14.442417 5.027532 2.536072 4.349382 0.000000 8.287142 9.675361 9.617947 6.088105 5.358900 8.431951 10.983554 7.451690 8.313578 8.416722 11.473115 11.952352 12.827075 13.258920 13.668678 3.928822 3.444160 3.440686 2.183879 2.181802 1.095920 10.464046 9.228476 8.720782 7.455421 10.917307 11.763875 13.311031 14.039028 14.721708 4.360536 4.363643 2.509034 2.514373 0.000000 0.9915043 0.1175369 0.1067595 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= 226 226 226 226 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9782 LenP2D= 31261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -910.691025949678 -910.353487374897 0.337538574780 -910.896263592180 -0.542776217282 -910.965832501269 -0.069568909089 -911.032770610482 -0.066938109213 -911.053826484487 -0.021055874005 -911.056936146247 -0.003109661760 -911.057291387659 -0.000355241412 -911.057364013095 -0.000072625436 -911.057370988603 -0.000006975508 -911.057356574204 0.000014414399 -911.057354749310 0.000001824894 -911.057357187327 -0.000002438017 -911.057357142417 0.000000044910 -911.057357234237 -0.000000091819 -911.057357242058 -0.000000007821 -911.057357242383 -0.000000000326 -911.057357242414 -0.000000000031 -911.057357242418 -0.000000000004 -911.057357242 19 9.073996259645e+02 -5.062624866983e+03 1.773627957233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86272118e+00 1.31617987e+00 -9.61587034e-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 8 7 7 7 7 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 -0.046811883 -0.053562447 0.046652890 -0.004104723 -0.006235919 -0.023934957 -0.006937081 0.013279369 -0.001244106 0.043822466 0.031783969 -0.030581551 -0.043273556 -0.029450934 0.030447724 0.012155963 -0.002267116 0.019279576 -0.011355736 0.008544447 0.010032879 -0.009707143 -0.004242748 -0.000412118 0.047671141 0.038342776 -0.036760785 -0.005750870 0.011846902 -0.015033536 -0.001951919 0.003151557 0.001199062 -0.007257492 -0.009371614 0.002133536 0.005511248 0.010396637 -0.001656482 0.004481644 -0.008385206 -0.003522081 0.011228936 0.000783481 -0.004664069 0.016697725 -0.004137651 0.006415708 0.007051934 0.003306156 -0.005944869 0.002117447 -0.004313777 0.005367411 0.000719078 0.004119287 -0.008625059 -0.007987953 -0.001823708 0.007539282 -0.011423142 0.001965487 -0.002106592 -0.001428219 -0.003465796 0.001655081 0.003225972 -0.000966695 0.000388783 0.001603400 0.001410830 0.001192709 0.001180307 -0.003262207 0.004940860 -0.002280732 0.001785785 0.002310000 -0.002078488 -0.000152936 0.001208533 0.001777945 0.003033636 0.000031577 0.001203847 -0.002684771 -0.001304105 0.003798689 0.000133035 -0.001285859 0.004387959 0.000055396 -0.000971886 0.003033185 -0.001132558 0.000629396 -0.001153658 0.001721229 -0.004470662 -0.003344279 -0.000840548 0.002645201 -0.004822012 0.000636651 -0.001551488 0.053562447 0.015017174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.075421884130 -911.075464233107 -0.000042348978 -911.075463609095 0.000000624012 -911.075464655415 -0.000001046320 -911.075464888770 -0.000000233355 -911.075464923245 -0.000000034475 -911.075464925080 -0.000000001835 -911.075464925438 -0.000000000358 -911.075464925495 -0.000000000057 -911.075464925526 -0.000000000031 -911.075464926 10 9.066693676755e+02 -5.042568297036e+03 1.763940109651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.730988 -14.110834 -14.069982 -14.030440 -14.019614 -10.002379 -9.985429 -9.979517 -9.937962 -9.937312 -9.936686 -9.935652 -9.935332 -9.931271 -9.924585 -9.918163 -9.905031 -9.904518 -9.902614 -9.899844 -9.898992 -0.997600 -0.932724 -0.924250 -0.822101 -0.792157 -0.778329 -0.759536 -0.713639 -0.705848 -0.681359 -0.671438 -0.667926 -0.631271 -0.585686 -0.580340 -0.554882 -0.544716 -0.537133 -0.523180 -0.501308 -0.470207 -0.465927 -0.453025 -0.442771 -0.426174 -0.420194 -0.416346 -0.403633 -0.400149 -0.393386 -0.382906 -0.377395 -0.371760 -0.369022 -0.365307 -0.353247 -0.346790 -0.344209 -0.334074 -0.323068 -0.319230 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0.680806 0.693096 0.703474 0.720014 0.774372 0.804924 0.817968 0.825513 0.845348 0.855331 0.866553 0.883290 0.897688 0.911313 0.929179 0.932625 0.939885 0.958625 0.961813 0.981408 0.988850 1.003574 1.011192 1.017153 1.049287 1.070668 1.087286 1.105679 1.120838 1.136841 1.141504 1.152873 1.177260 1.192237 1.233639 1.267024 1.277481 1.307161 1.318332 1.356726 1.437077 1.467116 1.477971 1.499529 1.575839 1.719903 22.262496 22.284661 22.342901 22.509875 22.528015 22.532693 22.546563 22.560823 22.597426 22.613321 22.640761 22.644567 22.675102 22.703182 22.741851 22.774437 31.435704 31.473318 31.492365 31.609334 41.575074 29.117380 22.045549 22.045517 22.045426 22.045743 15.957096 15.956531 15.955555 15.954594 15.952576 15.954674 15.955869 15.955968 15.956112 15.955009 15.955474 15.956341 15.956046 15.956077 15.954881 15.954746 1.931323 2.426199 2.263389 1.720768 1.798094 1.658780 1.620311 1.740789 1.641175 1.685126 1.592765 1.601120 1.739712 1.607225 1.656578 1.604837 1.584213 1.555753 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2.331662 2.148683 1.547390 2.311188 2.444390 2.020052 2.590717 2.264617 2.144688 2.498453 2.725615 2.765878 2.057865 1.930149 1.900126 2.754328 2.674063 2.072560 2.264773 2.361469 1.961957 2.294796 2.622649 2.756076 2.180502 2.603009 2.433025 2.565953 2.705812 2.636480 2.725424 2.531153 2.885499 2.953735 2.934106 2.871591 2.883321 2.902386 2.899295 2.892474 2.917488 2.878895 2.892799 2.791436 2.964549 3.034757 2.600428 2.640593 2.754565 2.704951 2.731636 2.722023 2.624797 2.570985 2.689948 2.691182 2.703525 2.654542 2.749226 2.892376 3.670483 4.024855 3.067836 3.257599 3.617059 4.159599 5.189781 57.409278 57.411759 57.414985 57.408618 57.405736 57.402617 57.409341 57.405690 57.390921 57.392941 57.392273 57.396256 57.396061 57.393382 57.381428 57.381048 80.090516 80.054238 80.093348 80.041192 105.842916 9.066693676755D+02 PT3774.300S 2018-04-10T11:19:08.000+02:00 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 O N N N N 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 -0.175441 -0.222734 -0.366598 -0.043422 -0.074868 0.347914 0.380268 -0.228417 0.138673 -0.790540 -0.373546 -0.361705 -0.213362 -0.201467 -0.244209 0.194315 -0.326544 -0.353516 -0.203676 -0.201361 -0.246061 0.319494 0.252374 0.241098 0.284695 0.256860 0.280606 0.237618 0.238772 0.239186 0.258728 0.263346 0.229234 0.232322 0.231965 0.00000 -10.00238 -9.98543 -9.97952 -9.93796 -9.93731 -9.93669 -9.93565 -9.93533 -9.93127 -9.92459 -9.91816 -9.90503 -9.90452 -9.90261 -9.89984 -9.89899 -0.99760 -0.93272 -0.92425 -0.82210 -0.79216 -0.77833 -0.75954 -0.71364 -0.70585 -0.68136 -0.67144 -0.66793 -0.63127 -0.58569 -0.58034 -0.55488 -0.54472 -0.53713 -0.52318 -0.50131 -0.47021 -0.46593 -0.45303 -0.44277 -0.42617 -0.42019 -0.41635 -0.40363 -0.40015 -0.39339 -0.38291 -0.37739 -0.37176 -0.36902 -0.36531 -0.35325 -0.34679 -0.34421 -0.33407 -0.32307 -0.31923 -0.31003 -0.30191 -0.29319 -0.25828 -0.25659 -0.25337 -0.22268 -0.21755 -0.21029 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13254 0.85914 0.97733 0.85798 1.24345 1.06796 1.05878 0.39595 0.32220 0.31223 1.15917 0.83103 0.82578 0.74195 0.99694 1.01770 1.05350 0.09406 0.23745 0.23650 1.15932 0.83094 0.83921 0.75422 0.98933 1.04344 1.01890 0.16195 0.31388 0.24615 1.15985 0.83009 0.89738 0.79610 0.90397 0.98496 0.98383 -0.00753 0.25819 0.26893 1.16000 0.82991 0.90570 0.88059 0.88812 0.96739 0.96906 -0.01419 0.24487 0.24802 1.17441 0.81402 0.76953 0.30961 0.84112 0.85701 0.85312 -0.02433 0.05024 0.03897 1.17436 0.81414 0.76367 0.32391 0.80008 0.95369 0.83120 -0.04907 -0.19751 0.19274 1.17424 0.81405 0.75078 0.43173 0.87153 0.87644 0.87808 0.06569 0.16946 0.18073 1.17452 0.81405 0.79055 0.19248 0.80676 0.84216 0.84688 0.08441 0.13699 0.14025 1.17415 0.81435 0.72461 0.70849 0.96836 0.89437 0.88821 0.25192 0.15964 0.17378 1.17435 0.81409 0.75281 0.53596 0.92202 0.91329 0.78930 0.06793 0.13196 0.23548 1.17435 0.81410 0.75063 0.55085 0.91500 0.92417 0.78479 0.06721 0.16708 0.24598 1.17442 0.81414 0.75646 0.53326 0.90515 0.93860 0.75963 -0.00215 0.10158 0.23406 1.17442 0.81414 0.75721 0.52922 0.91119 0.93354 0.75656 0.03571 0.06727 0.21651 1.17441 0.81418 0.75573 0.53620 0.93339 0.90389 0.76714 0.14866 -0.02122 0.23293 1.17443 0.81403 0.77301 0.35296 0.86467 0.85644 0.85117 -0.03711 0.08828 0.09686 1.17438 0.81410 0.75483 0.53002 0.94157 0.83817 0.83163 0.07949 0.16606 0.16587 1.17442 0.81405 0.75810 0.55107 0.91574 0.84545 0.84048 0.03624 0.20224 0.20277 1.17442 0.81415 0.75588 0.52403 0.91214 0.84780 0.84296 -0.04770 0.18747 0.19258 1.17442 0.81418 0.75637 0.51722 0.92983 0.84033 0.83539 0.07553 0.12941 0.13190 1.17444 0.81417 0.75784 0.53026 0.93498 0.83235 0.82831 0.12953 0.11537 0.12447 0.48588 0.18532 0.50550 0.24517 0.50615 0.25795 0.50259 0.21181 0.51460 0.23759 0.51210 0.21301 0.51485 0.24976 0.51461 0.24792 0.51461 0.24677 0.51144 0.22899 0.51095 0.22707 0.51593 0.26114 0.51579 0.25563 0.51585 0.25720 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 O N N N N 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 -0.227558 -0.194074 -0.357319 -0.075764 -0.079483 0.316299 0.392787 -0.212736 0.170945 -0.757872 -0.337187 -0.394151 -0.215142 -0.195792 -0.245307 0.165262 -0.296125 -0.340573 -0.203742 -0.204587 -0.241712 0.328804 0.249326 0.235902 0.285602 0.247812 0.274892 0.235396 0.237468 0.238616 0.259570 0.261978 0.222932 0.228582 0.226952 0.00000 2.35766580e+00 1.28131991e+00 -1.13649408e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9926 3.2568 -2.8887 7.4069 -86.0828 -118.7191 -127.3919 -3.0813 3.8968 -1.0020 24.6484 -7.9878 -16.6607 -3.0813 3.8968 -1.0020 31.5606 -9.2925 -52.5850 32.0044 -13.3024 -30.5317 -0.3243 5.8206 -34.2606 3.5840 -9545.5049 -872.2042 -748.9848 56.5008 -72.1482 105.2396 277.4791 140.6134 292.3351 -1913.5409 -2093.1405 -290.3402 -88.9315 48.1541 -1.0773 0 -911.0754649 5.82E-9 3.68E-5 18.325518,-5.9387294,-12.3867886,-2.2908577,2.8972043,-0.7449443 C01 [X(C16H14N4O1)] 2.3576658 1.2813199 -1.1364941 @ 0.000059327 0.000075480 -0.000080686 -0.000100645 0.000016703 -0.000029227 0.000094450 0.000007534 0.000010722 -0.000010875 -0.000001546 0.000000242 -0.000046927 0.000027809 -0.000002993 0.000003330 0.000012270 -0.000057223 0.000073018 -0.000007693 0.000001325 -0.000000139 0.000024531 0.000029374 -0.000161420 -0.000115921 0.000085415 0.000038253 -0.000055276 0.000097701 -0.000013184 0.000009701 0.000006871 -0.000043792 0.000000283 -0.000016439 0.000000897 0.000032800 -0.000011700 0.000025950 -0.000030901 -0.000000029 0.000004686 0.000002293 0.000004093 0.000098506 -0.000059669 0.000015424 0.000043197 -0.000004012 0.000032067 -0.000017695 -0.000003840 -0.000011560 -0.000037336 0.000014463 -0.000024827 0.000028487 -0.000021617 0.000021890 -0.000015369 0.000021841 -0.000019303 0.000008723 0.000005515 0.000006772 0.000007680 0.000004091 -0.000012029 -0.000008439 0.000015941 -0.000019634 0.000000015 0.000009754 -0.000026738 -0.000035875 0.000004075 0.000000269 -0.000008439 0.000004428 0.000011672 0.000008550 0.000003292 -0.000002439 0.000011186 0.000003775 -0.000004624 0.000009569 -0.000001007 -0.000004310 -0.000001822 0.000005472 -0.000012449 -0.000001803 0.000001524 0.000010045 0.000001080 0.000011754 -0.000000771 -0.000005444 -0.000012846 0.000006185 -0.000007698 -0.000001002 -0.000003087 264.19739999999985 AuxInfo=1/0/N:10,21,15,19,20,13,14,17,18,11,12,6,16,7,8,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:35O1NNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s4s6;s1s3s8;s6;s7;s7;s11;s12;s13s14;s5;s16;s16;s17;s18;s19s20;s3;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292071 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:10,21,15,19,20,13,14,17,18,11,12,6,16,7,8,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:35O1NNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s4s6;s1s3s8;s6;s7;s7;s11;s12;s13s14;s5;s16;s16;s17;s18;s19s20;s3;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14579.inp" -scrdir="/scratch/" chk=000292071-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 000292071 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000045 0.020554 0.007299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.857615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.8833771560 238 560 238 73 73 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 35 35 35 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 0 264.19739999999985 AuxInfo=1/0/N:10,21,15,19,20,13,14,17,18,11,12,6,16,7,8,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:35O1NNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s4s6;s1s3s8;s6;s7;s7;s11;s12;s13s14;s5;s16;s16;s17;s18;s19s20;s3;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539080 0.000000 2.366730 1.418150 0.000000 3.298085 3.589888 3.666195 0.000000 3.106133 4.572690 4.284350 1.316543 0.000000 3.600527 1.387668 2.268665 2.423391 3.594116 0.000000 4.798207 1.427863 2.461120 4.931896 5.975019 2.561928 0.000000 2.534515 2.281083 2.289540 1.392817 2.297281 1.410867 3.679715 0.000000 1.258067 2.350693 1.439895 2.626223 2.954881 2.358404 3.690317 1.487405 0.000000 5.031948 2.548726 3.710988 2.995664 4.309867 1.498345 3.168888 2.600530 3.817217 0.000000 5.952313 2.469885 3.703919 5.585124 6.750967 3.185723 1.419090 4.500265 4.795514 3.222345 0.000000 5.190846 2.459685 2.893984 5.913702 6.828968 3.703244 1.420201 4.604318 4.272561 4.412060 2.460873 0.000000 7.187661 3.753510 4.860059 6.967402 8.136787 4.556893 2.444582 5.872971 6.075249 4.472826 1.410225 2.828039 0.000000 6.573013 3.747271 4.277252 7.234606 8.203226 4.932971 2.446079 5.954267 5.673409 5.393231 2.829411 1.410227 2.443487 0.000000 7.461858 4.258607 5.099017 7.697160 8.787250 5.286494 2.831050 6.496493 6.451208 5.425688 2.454201 2.453345 1.414533 1.414424 0.000000 4.479863 5.856792 5.694278 2.306426 1.435149 4.729615 7.224156 3.585918 4.388220 5.114642 7.880855 8.137929 9.265585 9.486729 9.998115 0.000000 5.640704 6.319573 6.456193 2.798161 2.544517 5.025756 7.582684 4.190786 5.306478 4.984679 8.034485 8.612957 9.383841 9.884733 10.236943 1.424963 0.000000 4.943932 6.974247 6.590655 3.574027 2.402824 5.966881 8.376470 4.699997 5.188082 6.489094 9.128139 9.194301 10.517860 10.577223 11.184450 1.420606 2.461414 0.000000 6.902191 7.723517 7.851649 4.202007 3.802453 6.417872 8.972256 5.594773 6.667248 6.273232 9.378938 10.005507 10.712736 11.266472 11.594224 2.448840 1.407475 2.826853 0.000000 6.352918 8.270490 7.967024 4.757813 3.716149 7.180880 9.654416 5.989596 6.578976 7.524420 10.332099 10.512600 11.719347 11.880622 12.439795 2.454541 2.837844 1.410691 2.452540 0.000000 7.211505 8.600735 8.523094 5.011020 4.263376 7.376403 9.922356 6.365967 7.218159 7.435771 10.447670 10.880636 11.811202 12.197335 12.630001 2.832906 2.453849 2.447082 1.418911 1.414973 0.000000 2.710976 2.102023 1.023449 4.595436 5.109213 3.183744 2.709531 3.237683 2.171503 4.576319 3.924170 2.839312 4.913109 4.099222 4.992363 6.536874 7.369034 7.339113 8.755317 8.734991 9.368429 0.000000 5.684723 2.796946 4.071614 3.905130 5.196382 2.169242 2.963504 3.399516 4.444351 1.104247 2.903954 4.047567 3.939173 4.847132 4.808444 6.002523 5.832412 7.368323 7.080227 8.390408 8.268921 4.882793 0.000000 5.593882 3.035641 4.254644 3.562878 4.846822 2.170423 3.497674 3.236113 4.405968 1.105792 3.158411 4.869000 4.369495 5.724472 5.527544 5.572527 5.342664 6.950238 6.570640 7.932811 7.772762 4.996557 1.787579 0.000000 5.213765 3.392674 4.335346 2.551546 3.825483 2.109785 4.180605 2.688150 4.104730 1.101128 4.317631 5.342925 5.540000 6.372793 6.463275 4.383027 4.063613 5.790207 5.295449 6.712017 6.507707 5.285382 1.803529 1.779248 0.000000 6.053687 2.707150 4.024404 5.237756 6.448031 3.005439 2.184813 4.327761 4.869666 2.757231 1.093280 3.452232 2.175612 3.922028 3.443481 7.469214 7.501811 8.759543 8.803425 9.897481 9.920673 4.361682 2.666322 2.358731 3.829015 0.000000 4.657164 2.683303 2.603843 5.818764 6.573288 3.896126 2.181800 4.500583 3.912789 4.835594 3.450359 1.094602 3.922225 2.181280 3.447123 7.919237 8.533988 8.861711 9.919463 10.206105 10.685537 2.492235 4.562166 5.445341 5.637820 4.354653 0.000000 8.091445 4.634109 5.812383 7.620112 8.834021 5.269975 3.434280 6.625963 6.955870 4.950600 2.167655 3.923186 1.095187 3.438049 2.180084 9.884633 9.884192 11.179045 11.167158 12.327812 12.326292 5.883246 4.415375 4.645944 5.985065 2.495284 5.017397 0.000000 7.103593 4.625051 4.932861 8.048057 8.940625 5.838901 3.436049 6.752248 6.324569 6.371697 3.924621 2.168195 3.438274 1.095219 2.180242 10.247937 10.713087 11.275861 12.092824 12.596358 12.973761 4.649670 5.796575 6.772956 7.306131 5.017203 2.503804 4.346898 0.000000 8.520836 5.353268 6.165152 8.777725 9.877612 6.365007 3.925748 7.588557 7.532779 6.421540 3.445190 3.444620 2.181700 2.181654 1.094698 11.078554 11.286415 12.273144 12.632378 13.522003 13.690460 6.001582 5.741515 6.475609 7.447669 4.346434 4.351669 2.514904 2.515250 0.000000 5.704230 5.744556 6.105582 2.508805 2.796284 4.384181 6.909103 3.822530 5.134843 4.094200 7.232769 8.007935 8.547081 9.213006 9.459337 2.174898 1.094411 3.444883 2.188739 3.932039 3.454879 7.054675 4.913997 4.411201 3.117864 6.654101 8.042541 8.988161 10.085798 10.484235 0.000000 4.407053 6.936222 6.338056 3.859012 2.551691 6.103758 8.353760 4.737035 4.901699 6.853373 9.224265 9.059527 10.605330 10.464538 11.174760 2.161311 3.439544 1.094930 3.921252 2.195995 3.452159 6.984373 7.722350 7.352672 6.286465 8.946036 8.628792 11.334763 11.098285 12.266884 4.327020 0.000000 7.810362 8.266319 8.550451 4.889399 4.707967 6.910004 9.430819 6.264775 7.458536 6.533145 9.705952 10.516286 10.992268 11.714771 11.938179 3.443814 2.172459 3.923162 1.096330 3.443545 2.180328 9.481648 7.274986 6.751520 5.504314 9.068157 10.513499 11.361039 12.574285 12.943641 2.526037 5.017576 0.000000 6.926798 9.149396 8.729834 5.715622 4.577873 8.126456 10.550703 6.874828 7.310516 8.555535 11.285610 11.351985 12.676494 12.737668 13.355140 3.446571 3.933348 2.175226 3.446459 1.095505 2.180929 9.440260 9.421283 8.973199 7.770574 10.879840 10.981347 13.313555 13.414403 14.442417 5.027531 2.536072 4.349381 0.000000 8.287142 9.675360 9.617947 6.088104 5.358901 8.431951 10.983554 7.451690 8.313578 8.416723 11.473115 11.952352 12.827075 13.258920 13.668678 3.928822 3.444160 3.440686 2.183880 2.181802 1.095920 10.464047 9.228476 8.720782 7.455421 10.917307 11.763875 13.311032 14.039028 14.721708 4.360536 4.363644 2.509033 2.514373 0.000000 C16H14N4O 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 0 264.19739999999985 AuxInfo=1/0/N:10,21,15,19,20,13,14,17,18,11,12,6,16,7,8,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:35O1NNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2;s2;s4s6;s1s3s8;s6;s7;s7;s11;s12;s13s14;s5;s16;s16;s17;s18;s19s20;s3;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9915044 0.1175370 0.1067595 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= 11935 NPrTT= 61908 LenC2= 9782 LenP2D= 31261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -910.687405316855 -909.864807606614 0.822597710241 -910.693573068833 -0.828765462219 -911.045531324541 -0.351958255708 -911.052087940143 -0.006556615602 -911.072049986364 -0.019962046220 -911.074617138482 -0.002567152118 -911.075252217931 -0.000635079449 -911.075364792409 -0.000112574478 -911.075386580820 -0.000021788411 -911.075470246012 -0.000083665192 -911.075466308135 0.000003937876 -911.075471033423 -0.000004725288 -911.075471079292 -0.000000045869 -911.075471115952 -0.000000036660 -911.075471136040 -0.000000020088 -911.075471136834 -0.000000000794 -911.075471136866 -0.000000000032 -911.075471136863 0.000000000003 -911.075471137 19 9.066692185426e+02 -5.042568105850e+03 1.763940039015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295845. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.30D+03 4.27D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.95D+02 5.50D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.17D+00 1.55D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.49D-03 2.64D-03. 87 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.43D-07 5.91D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.44D-11 6.79D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.30D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 524.003 -7.053 200.620 2.685 8.846 95.531 1009.999 -52.296 437.004 6.303 27.385 161.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2638.200S 2018-04-10T11:30:12.000+02:00 -18.73098 -14.11083 -14.06997 -14.03045 -14.01962 -10.00237 -9.98544 -9.97952 -9.93798 -9.93731 -9.93669 -9.93566 -9.93534 -9.93128 -9.92458 -9.91816 -9.90503 -9.90452 -9.90261 -9.89984 -9.89899 -0.99760 -0.93272 -0.92425 -0.82210 -0.79216 -0.77833 -0.75954 -0.71364 -0.70585 -0.68136 -0.67144 -0.66793 -0.63127 -0.58569 -0.58034 -0.55488 -0.54471 -0.53713 -0.52318 -0.50131 -0.47021 -0.46593 -0.45303 -0.44277 -0.42617 -0.42020 -0.41635 -0.40363 -0.40015 -0.39339 -0.38291 -0.37740 -0.37176 -0.36902 -0.36531 -0.35325 -0.34679 -0.34421 -0.33408 -0.32307 -0.31923 -0.31003 -0.30191 -0.29319 -0.25828 -0.25659 -0.25336 -0.22268 -0.21754 -0.21029 -0.18080 -0.16046 -0.10202 -0.06925 -0.06753 -0.03843 -0.03167 -0.00671 0.03856 0.06198 0.06232 0.06452 0.07874 0.09163 0.10746 0.10956 0.11410 0.11591 0.11657 0.13036 0.13541 0.13734 0.13977 0.14307 0.14852 0.15646 0.16794 0.17430 0.17890 0.18679 0.19355 0.20137 0.20527 0.22074 0.22814 0.23009 0.23332 0.24473 0.25160 0.25874 0.26214 0.26929 0.27350 0.27769 0.28263 0.28418 0.29931 0.31017 0.31246 0.31825 0.32290 0.32473 0.33741 0.33891 0.34565 0.35066 0.35263 0.35889 0.36249 0.36932 0.37135 0.37515 0.37915 0.38824 0.39253 0.39339 0.39841 0.40176 0.40634 0.41332 0.41471 0.41967 0.42418 0.43469 0.43965 0.44531 0.45292 0.46121 0.47435 0.47715 0.47782 0.48602 0.50262 0.51647 0.53641 0.55183 0.56519 0.58230 0.59345 0.59689 0.60007 0.60441 0.61555 0.62669 0.62911 0.63518 0.64538 0.65193 0.66318 0.66820 0.68084 0.69310 0.70350 0.72006 0.77439 0.80492 0.81798 0.82551 0.84534 0.85534 0.86656 0.88329 0.89769 0.91131 0.92915 0.93261 0.93988 0.95861 0.96180 0.98144 0.98886 1.00362 1.01120 1.01712 1.04934 1.07064 1.08727 1.10567 1.12085 1.13689 1.14151 1.15287 1.17726 1.19224 1.23364 1.26701 1.27747 1.30716 1.31834 1.35675 1.43710 1.46711 1.47798 1.49951 1.57587 1.71989 22.26249 22.28466 22.34290 22.50987 22.52801 22.53270 22.54657 22.56083 22.59742 22.61332 22.64076 22.64456 22.67511 22.70318 22.74184 22.77444 31.43572 31.47332 31.49236 31.60932 41.57508 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 O N N N N 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 -0.227597 -0.194135 -0.357293 -0.075824 -0.079566 0.316334 0.392649 -0.212599 0.170997 -0.757900 -0.337050 -0.394182 -0.215171 -0.195733 -0.245335 0.165317 -0.296142 -0.340557 -0.203779 -0.204629 -0.241683 0.328776 0.249350 0.235917 0.285598 0.247780 0.274915 0.235428 0.237437 0.238625 0.259570 0.261991 0.222951 0.228599 0.226941 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 O N N N N C C C C C C C C C C C C C C C C -0.227597 -0.194135 -0.028517 -0.075824 -0.079566 0.316334 0.392649 -0.212599 0.170997 0.012965 -0.089270 -0.119267 0.020257 0.041704 -0.006709 0.165317 -0.036572 -0.078567 0.019172 0.023970 -0.014742 0.00000 2.35387981e+00 -1.71777081e+00 -1.47293408e-02 5.24003487e+02 -7.05339474e+00 2.00620142e+02 2.68487869e+00 8.84626958e+00 9.55314355e+01 -5.6527 -0.0008 -0.0008 -0.0003 2.7368 5.2264 22.4797 29.0697 43.7070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3787 29.0394 43.6752 58.8600 72.8341 106.1470 120.4311 172.0961 175.9496 190.0182 218.3102 244.4333 259.4156 270.5049 296.3365 354.2040 376.2289 405.5824 408.0162 410.7329 448.5018 458.1712 504.8487 526.3534 554.3083 582.5644 607.3411 609.0331 613.4064 640.4811 666.1619 693.0302 698.1524 736.4217 759.7575 764.2476 782.1335 825.5812 841.3516 851.9224 861.3230 914.5951 938.0995 974.0608 980.4786 984.9817 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