Gaussian 09 GINC-KIMIK2025 CBGUSER 000171213 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.2734031999998 0 1 AuxInfo=1/0/N:21,19,17,15,14,20,16,13,18,9,11,22,8,10,4,7,12,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34SFNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s1s4;s6;s8;s1s10;s7;s11s13;s8;s10;s11;s12;s15;s16;s17s19;s2s18s20;s3;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32090.inp" -scrdir="/scratch/" chk=000171213.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000171213 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 32 19 14 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 31.9720718 18.9984033 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 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 1 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 9 12 22 6 7 23 5 6 9 7 8 10 13 11 15 24 25 12 16 14 17 18 14 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 1.8297 1.7966 1.3392 1.367 1.3741 1.0105 1.4445 1.3864 1.4897 1.3988 1.4382 1.4618 1.3966 1.4233 1.4126 1.0916 1.095 1.4088 1.4037 1.397 1.4039 1.4027 1.3927 1.0854 1.089 1.3964 1.0835 1.3955 1.0872 1.3935 1.0885 1.3943 1.0877 1.3893 1.0862 1.3911 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 5 5 11 1 1 1 4 4 24 6 6 12 8 8 14 1 1 10 7 7 14 11 11 13 8 8 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 2 2 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 7 23 23 6 9 9 7 8 8 4 10 10 5 13 13 11 15 15 4 24 25 24 25 25 12 16 16 14 17 17 10 18 18 14 26 26 13 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 18 20 20 102.1735 110.6695 125.3058 124.0246 107.7794 129.3858 122.7907 105.9668 136.3015 117.7315 107.5342 125.3541 127.0967 107.9038 128.5416 123.5532 118.8931 122.8493 118.2541 114.0067 104.999 108.5411 110.8549 109.7662 108.445 119.267 121.6014 119.129 120.3418 119.622 120.035 122.764 117.4792 119.6926 118.01 121.3059 120.6841 121.4223 120.4215 118.1509 121.0878 121.7035 117.2005 120.6387 121.2279 118.132 120.9318 120.5775 118.49 120.4899 120.9332 118.5769 120.1679 119.8625 119.9692 120.0835 119.9512 119.9653 119.9219 120.0018 120.0744 119.9955 120.0433 119.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 7 7 23 23 6 6 23 23 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 8 8 4 4 7 7 3 3 4 4 3 3 5 5 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 8 8 17 17 8 8 14 14 1 1 10 10 7 7 26 26 8 8 28 28 10 10 29 29 11 11 30 30 12 12 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 3 3 3 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 12 12 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 4 24 25 10 18 4 10 4 10 5 13 5 13 7 8 7 8 3 10 3 10 1 24 25 1 24 25 3 13 3 13 11 15 11 15 12 16 12 16 14 26 14 26 14 17 14 17 19 28 19 28 1 18 1 18 20 29 20 29 13 27 13 27 21 30 21 30 22 31 22 31 11 27 11 27 21 32 21 32 22 33 22 33 19 34 19 34 2 20 2 20 17 34 17 34 2 18 2 18 -36.7604 -158.2798 85.9128 25.9071 -157.0197 -1.901 179.4246 178.0256 -0.6488 -0.5849 179.8521 179.4873 -0.0756 -3.8688 176.2857 178.5319 -1.3136 3.5496 -177.8058 -178.6574 -0.0129 -154.0659 -35.8472 83.933 28.6536 146.8723 -93.3475 2.7098 -177.7003 -177.4107 2.1791 177.389 -3.2985 -2.4432 176.8693 163.3678 -17.2255 -15.0474 164.3593 179.0511 -0.9083 -0.4499 179.5907 1.0998 -179.2946 -178.2445 1.3611 179.4605 -1.6087 -1.2229 177.7079 -2.7541 -179.7649 177.8244 0.8136 -179.7543 -0.1946 -0.3469 179.2129 0.6786 179.8266 -178.9253 0.2226 -0.6085 179.6965 178.9983 -0.6967 -177.9937 1.9263 -0.8268 179.0932 -1.0282 179.8051 178.9314 -0.2353 0.3053 -179.9467 -178.672 1.076 -0.1203 179.923 -179.6935 0.3499 -0.3327 -179.8267 179.3685 -0.1255 -179.7698 0.3584 0.3084 -179.5634 0.4892 179.9828 -179.2585 0.2351 -179.7542 0.1176 0.2024 -179.9258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 11008 LenP2D= 35578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.74D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.01371 0.01435 0.01604 0.01714 0.01726 0.01784 0.01848 0.01866 0.01897 0.01964 0.02030 0.02041 0.02070 0.02101 0.02104 0.02114 0.02128 0.02132 0.02147 0.02160 0.02166 0.02174 0.02176 0.02180 0.02191 0.02205 0.02338 0.03155 0.05693 0.06587 0.11343 0.11667 0.15475 0.15901 0.15947 0.15999 0.15999 0.16001 0.16002 0.16011 0.16033 0.16183 0.18403 0.21999 0.22090 0.22435 0.22571 0.22729 0.23386 0.23634 0.24271 0.24515 0.24724 0.24899 0.24962 0.25020 0.25037 0.26049 0.26412 0.32264 0.34251 0.34693 0.34922 0.34972 0.35083 0.35122 0.35254 0.35275 0.35311 0.35364 0.35625 0.36134 0.37275 0.37961 0.39511 0.40034 0.40369 0.41206 0.41580 0.43412 0.44102 0.44396 0.45080 0.45319 0.45509 0.45691 0.45835 0.45890 0.46202 0.46690 0.46730 0.47983 0.48287 0.50941 0.51550 RFO step: Lambda=-2.21751047D-07. 1 2 0.00095667 0.00000068 0.00000209 0.00000203 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 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 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 3.60394 3.45540 2.66326 2.64941 2.63396 1.92281 2.73633 2.66029 2.84134 2.70923 2.73614 2.75793 2.68706 2.74560 2.70401 2.08056 2.08790 2.70503 2.68906 2.72825 2.70477 2.66844 2.63083 2.06997 2.07105 2.64755 2.06602 2.66291 2.07115 2.64301 2.07252 2.65371 2.06658 2.69440 2.07038 2.65510 2.06542 2.06983 1.76427 1.91143 2.18337 2.18187 1.87947 2.26757 2.13540 1.85886 2.35159 2.07268 1.88962 2.16188 2.23165 1.88508 2.24184 2.15614 2.05199 2.16938 2.06177 1.95534 1.79465 1.87595 1.95795 1.96921 1.90097 2.08911 2.13139 2.06265 2.10681 2.08070 2.09563 2.12830 2.04673 2.10634 2.05381 2.11441 2.11496 2.12371 2.06476 2.09467 2.11785 2.09139 2.07375 2.12752 2.08859 2.06684 2.11631 2.06995 2.09691 2.06939 2.11925 2.09454 2.10154 2.09156 2.09006 2.05393 2.12822 2.10098 2.08784 2.10145 2.09384 2.06470 2.07235 2.14600 -0.71177 -2.81759 1.46100 0.48552 -2.72024 0.00049 3.13408 3.02447 -0.12513 -0.01493 3.11029 -3.03904 0.08618 -0.02269 3.10802 -3.12266 0.00805 0.01397 -3.11920 3.11779 -0.01539 -2.62069 -0.61245 1.54251 0.56785 2.57608 -1.55214 0.02301 -3.10320 -3.10977 0.04721 3.10061 -0.05177 -0.05288 3.07793 2.84523 -0.28714 -0.30600 2.84482 -3.13408 0.00553 -0.01117 3.12844 0.02680 -3.12499 -3.10469 0.02671 3.12742 -0.03545 -0.02502 3.09531 -0.03407 -3.10933 3.09866 0.02339 3.09925 -0.06594 -0.03325 3.08475 0.00909 3.14016 -3.12222 0.00885 -0.00947 3.13714 3.12199 -0.01458 -3.07473 0.07091 0.00355 -3.13399 -0.01733 3.13496 3.12625 -0.00465 0.00554 3.13995 -3.11499 0.01941 0.01531 -3.13803 -3.10297 0.02687 -0.01039 -3.14127 3.12610 -0.00478 3.13678 -0.02281 -0.00881 3.11479 0.01259 -3.13967 -3.12182 0.00911 3.13705 0.01353 0.00702 -3.11650 -0.00007 0.00007 -0.00009 0.00005 0.00006 0.00001 -0.00007 0.00004 0.00006 0.00005 -0.00001 -0.00007 0.00001 0.00006 0.00000 0.00003 0.00002 0.00004 0.00002 0.00008 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00006 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00049 0.00004 -0.00048 0.00003 0.00021 0.00005 -0.00009 0.00012 0.00021 0.00021 0.00003 -0.00003 0.00005 0.00021 0.00000 0.00011 0.00010 0.00009 0.00004 0.00016 0.00007 -0.00001 0.00001 0.00005 0.00003 0.00006 0.00006 0.00001 0.00005 0.00005 0.00004 0.00010 0.00008 0.00010 0.00004 0.00017 0.00005 0.00005 -0.00012 -0.00013 0.00011 -0.00004 -0.00004 0.00018 -0.00013 0.00004 -0.00007 0.00002 0.00014 0.00003 -0.00016 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00002 0.00030 0.00021 -0.00012 -0.00014 -0.00023 0.00004 0.00002 -0.00006 -0.00001 -0.00009 0.00010 -0.00002 0.00007 -0.00005 -0.00001 0.00008 -0.00007 0.00004 -0.00002 -0.00001 0.00004 -0.00007 0.00002 0.00009 -0.00009 -0.00001 0.00006 -0.00007 0.00001 0.00019 -0.00011 -0.00008 -0.00003 -0.00007 0.00010 0.00004 -0.00003 -0.00001 0.00000 -0.00011 0.00012 0.00005 0.00016 -0.00021 -0.00049 -0.00054 -0.00050 0.00017 0.00025 0.00014 0.00030 0.00002 0.00018 0.00004 0.00018 0.00015 0.00029 0.00028 -0.00003 0.00017 -0.00014 -0.00026 -0.00042 -0.00015 -0.00031 0.00074 0.00105 0.00055 0.00061 0.00092 0.00041 -0.00019 -0.00033 0.00006 -0.00007 0.00043 0.00046 0.00008 0.00011 -0.00021 -0.00007 -0.00003 0.00011 -0.00016 -0.00014 0.00000 0.00003 -0.00003 0.00000 -0.00006 -0.00003 0.00000 0.00003 0.00003 0.00006 0.00010 0.00002 -0.00003 -0.00011 -0.00005 -0.00025 0.00008 -0.00012 -0.00004 0.00000 -0.00007 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00008 0.00009 0.00006 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00018 0.00019 0.00002 -0.00001 -0.00002 0.00005 0.00003 -0.00010 0.00000 -0.00011 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00007 -0.00003 0.00023 0.00014 -0.00006 0.00024 0.00006 0.00006 0.00002 -0.00002 -0.00007 0.00000 0.00003 -0.00001 0.00000 -0.00012 -0.00002 0.00004 0.00001 -0.00006 -0.00002 0.00006 0.00003 0.00006 0.00000 -0.00009 -0.00005 -0.00001 0.00000 -0.00008 0.00000 -0.00005 0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00027 0.00007 -0.00007 -0.00008 0.00009 0.00034 -0.00044 0.00000 0.00005 -0.00005 -0.00012 0.00003 0.00009 -0.00005 -0.00003 0.00009 -0.00003 0.00016 -0.00012 -0.00007 0.00000 0.00005 0.00011 -0.00007 -0.00002 0.00003 0.00011 -0.00014 0.00005 0.00006 -0.00011 -0.00020 0.00008 0.00013 -0.00001 -0.00006 0.00007 -0.00006 -0.00022 0.00028 0.00008 -0.00012 0.00003 0.00008 -0.00012 0.00004 0.00002 -0.00014 0.00012 -0.00008 0.00003 0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00005 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 -0.00001 0.00004 -0.00118 -0.00127 -0.00127 0.00035 0.00053 0.00074 0.00067 0.00004 -0.00003 -0.00081 -0.00041 -0.00012 0.00029 -0.00012 0.00017 0.00006 0.00035 -0.00037 -0.00029 -0.00051 -0.00044 0.00107 0.00109 0.00109 0.00126 0.00129 0.00129 0.00056 0.00019 0.00033 -0.00005 -0.00035 -0.00002 -0.00004 0.00029 -0.00035 -0.00020 -0.00044 -0.00029 -0.00038 -0.00027 0.00008 0.00018 0.00009 0.00009 -0.00021 -0.00022 -0.00013 -0.00011 0.00020 0.00021 0.00032 0.00014 0.00017 -0.00001 -0.00036 -0.00032 -0.00021 -0.00017 -0.00007 -0.00013 -0.00006 -0.00012 0.00012 0.00007 0.00011 0.00006 0.00003 0.00012 0.00019 0.00028 -0.00002 0.00005 -0.00013 -0.00006 -0.00006 -0.00006 -0.00008 -0.00007 0.00023 0.00017 0.00019 0.00014 0.00002 -0.00007 0.00007 -0.00002 -0.00016 -0.00018 -0.00025 -0.00027 -0.00005 0.00004 -0.00005 0.00003 -0.00005 -0.00003 0.00000 0.00002 -0.00054 0.00028 -0.00041 0.00009 0.00022 0.00003 -0.00015 0.00012 0.00023 0.00020 0.00003 -0.00015 0.00003 0.00025 0.00002 0.00005 0.00009 0.00015 0.00006 0.00022 0.00007 -0.00011 -0.00004 0.00003 0.00004 -0.00003 0.00006 -0.00004 0.00008 -0.00003 0.00006 0.00011 0.00006 0.00014 0.00003 0.00018 0.00003 0.00003 -0.00038 -0.00005 0.00006 -0.00010 0.00005 0.00052 -0.00057 0.00004 -0.00001 -0.00003 0.00001 0.00005 -0.00006 -0.00006 -0.00004 0.00010 -0.00007 0.00018 -0.00011 -0.00004 0.00030 0.00027 -0.00001 -0.00021 -0.00025 0.00007 0.00013 -0.00020 0.00004 -0.00003 -0.00001 -0.00022 0.00015 0.00008 -0.00002 0.00002 0.00000 -0.00002 -0.00025 0.00027 0.00013 -0.00018 0.00006 0.00017 -0.00020 0.00003 0.00008 -0.00021 0.00013 0.00011 -0.00008 -0.00004 -0.00002 -0.00004 0.00006 0.00000 0.00002 -0.00002 -0.00005 -0.00004 0.00009 0.00001 0.00016 -0.00017 -0.00167 -0.00181 -0.00177 0.00053 0.00078 0.00088 0.00096 0.00006 0.00014 -0.00077 -0.00023 0.00003 0.00058 0.00016 0.00014 0.00023 0.00021 -0.00063 -0.00072 -0.00066 -0.00075 0.00181 0.00215 0.00164 0.00187 0.00221 0.00170 0.00037 -0.00014 0.00039 -0.00012 0.00008 0.00043 0.00005 0.00040 -0.00056 -0.00027 -0.00047 -0.00018 -0.00054 -0.00041 0.00008 0.00021 0.00006 0.00008 -0.00027 -0.00025 -0.00013 -0.00009 0.00022 0.00027 0.00042 0.00016 0.00014 -0.00012 -0.00041 -0.00057 -0.00013 -0.00029 -0.00011 -0.00013 -0.00013 -0.00014 0.00014 0.00004 0.00015 0.00005 0.00003 0.00014 0.00027 0.00037 0.00004 0.00006 -0.00009 -0.00007 -0.00008 -0.00006 -0.00012 -0.00010 0.00022 -0.00001 0.00038 0.00015 0.00001 -0.00009 0.00011 0.00001 -0.00026 -0.00018 -0.00036 -0.00028 -0.00005 0.00006 -0.00006 0.00004 0.00002 -0.00006 0.00024 0.00016 3.60340 3.45568 2.66285 2.64950 2.63418 1.92283 2.73618 2.66041 2.84157 2.70943 2.73617 2.75777 2.68708 2.74585 2.70403 2.08061 2.08798 2.70518 2.68913 2.72847 2.70484 2.66833 2.63080 2.07000 2.07108 2.64752 2.06608 2.66287 2.07123 2.64299 2.07258 2.65382 2.06664 2.69454 2.07041 2.65527 2.06546 2.06986 1.76389 1.91138 2.18343 2.18177 1.87952 2.26808 2.13483 1.85891 2.35158 2.07265 1.88963 2.16194 2.23158 1.88502 2.24180 2.15625 2.05192 2.16956 2.06166 1.95530 1.79494 1.87622 1.95794 1.96901 1.90072 2.08918 2.13152 2.06245 2.10685 2.08067 2.09562 2.12809 2.04689 2.10642 2.05379 2.11443 2.11496 2.12369 2.06451 2.09493 2.11798 2.09120 2.07381 2.12769 2.08838 2.06687 2.11639 2.06974 2.09704 2.06950 2.11917 2.09451 2.10153 2.09152 2.09012 2.05393 2.12824 2.10096 2.08779 2.10141 2.09394 2.06472 2.07250 2.14583 -0.71344 -2.81940 1.45923 0.48605 -2.71946 0.00137 3.13504 3.02454 -0.12498 -0.01570 3.11006 -3.03900 0.08676 -0.02252 3.10816 -3.12243 0.00826 0.01334 -3.11991 3.11712 -0.01614 -2.61888 -0.61031 1.54415 0.56972 2.57829 -1.55044 0.02338 -3.10334 -3.10938 0.04709 3.10069 -0.05133 -0.05283 3.07833 2.84466 -0.28741 -0.30646 2.84465 -3.13462 0.00512 -0.01108 3.12865 0.02687 -3.12491 -3.10496 0.02645 3.12728 -0.03554 -0.02479 3.09557 -0.03365 -3.10918 3.09880 0.02327 3.09884 -0.06651 -0.03338 3.08446 0.00898 3.14004 -3.12234 0.00871 -0.00934 3.13718 3.12214 -0.01453 -3.07470 0.07105 0.00381 -3.13362 -0.01730 3.13502 3.12616 -0.00472 0.00547 3.13989 -3.11511 0.01931 0.01553 -3.13804 -3.10259 0.02702 -0.01038 -3.14136 3.12622 -0.00477 3.13652 -0.02299 -0.00917 3.11450 0.01255 -3.13961 -3.12188 0.00915 3.13707 0.01347 0.00726 -3.11634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000023 0.006777 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.513105e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 9 12 22 6 7 23 5 6 9 7 8 10 13 11 15 24 25 12 16 14 17 18 14 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 1.9071 1.8285 1.4093 1.402 1.3938 1.0175 1.448 1.4078 1.5036 1.4337 1.4479 1.4594 1.4219 1.4529 1.4309 1.101 1.1049 1.4314 1.423 1.4437 1.4313 1.4121 1.3922 1.0954 1.096 1.401 1.0933 1.4092 1.096 1.3986 1.0967 1.4043 1.0936 1.4258 1.0956 1.405 1.093 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 9 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 5 5 11 1 1 1 4 4 24 6 6 12 8 8 14 1 1 10 7 7 14 11 11 13 8 8 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 2 2 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 7 23 23 6 9 9 7 8 8 4 10 10 5 13 13 11 15 15 4 24 25 24 25 25 12 16 16 14 17 17 10 18 18 14 26 26 13 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 18 20 20 101.0854 109.5166 125.098 125.0118 107.6858 129.9219 122.3494 106.5051 134.7364 118.7559 108.2675 123.8668 127.8639 108.0071 128.4481 123.538 117.5704 124.2963 118.1306 112.0329 102.8256 107.4841 112.1822 112.8277 108.9177 119.6973 122.1196 118.1811 120.7113 119.2151 120.0709 121.9429 117.2693 120.6844 117.6748 121.1468 121.1783 121.6797 118.3021 120.0155 121.3441 119.8276 118.8173 121.8978 119.6673 118.4215 121.2557 118.5996 120.1441 118.5673 121.424 120.0084 120.4096 119.8376 119.7516 117.6813 121.9379 120.3774 119.6244 120.4043 119.9684 118.2988 118.7366 122.9568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 7 7 23 23 6 6 23 23 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 8 8 4 4 7 7 3 3 4 4 3 3 5 5 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 8 8 17 17 8 8 14 14 1 1 10 10 7 7 26 26 8 8 28 28 10 10 29 29 11 11 30 30 12 12 31 31 15 15 32 32 16 16 33 1 1 1 1 1 3 3 3 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 12 12 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 4 24 25 10 18 4 10 4 10 5 13 5 13 7 8 7 8 3 10 3 10 1 24 25 1 24 25 3 13 3 13 11 15 11 15 12 16 12 16 14 26 14 26 14 17 14 17 19 28 19 28 1 18 1 18 20 29 20 29 13 27 13 27 21 30 21 30 22 31 22 31 11 27 11 27 21 32 21 32 22 33 22 33 19 34 19 34 2 20 2 20 17 34 17 34 2 18 2 -40.7816 -161.4358 83.7092 27.8183 -155.8583 0.0281 179.5693 173.2896 -7.1692 -0.8553 178.2065 -174.1239 4.9379 -1.2999 178.0767 -178.9152 0.4614 0.8007 -178.7168 178.6359 -0.8815 -150.1543 -35.091 88.3791 32.5353 147.5986 -88.9313 1.3184 -177.8001 -178.1764 2.7051 177.6519 -2.966 -3.03 176.3522 163.0195 -16.4518 -17.5324 162.9963 -179.5693 0.3169 -0.6398 179.2464 1.5356 -179.0486 -177.8856 1.5302 179.1877 -2.031 -1.4333 177.348 -1.9519 -178.1517 177.5401 1.3403 177.5739 -3.778 -1.9051 176.743 0.5209 179.9179 -178.8899 0.5072 -0.5427 179.745 178.8769 -0.8354 -176.1691 4.0631 0.2032 -179.5646 -0.9931 179.62 179.1207 -0.2662 0.3176 179.9056 -178.4757 1.1123 0.8772 -179.796 -177.7871 1.5397 -0.5953 -179.9815 179.1126 -0.2736 179.724 -1.3071 -0.5047 178.4641 0.7214 -179.8897 -178.867 0.5219 179.74 0.7755 0.4022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.2734031999998 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3.791033 3.056610 4.447339 2.499781 4.760516 5.720161 2.884720 1.431439 6.921991 0.000000 6.391810 9.108257 2.535625 3.679811 2.515921 3.670245 1.421930 2.917611 5.112410 5.012839 2.476614 6.152407 0.000000 7.009000 10.267396 3.744173 4.269789 2.860898 4.653292 2.408087 2.517509 5.516932 6.081930 1.443728 7.078252 1.392178 0.000000 5.176029 9.796994 4.831080 3.277446 2.545333 4.595305 3.822179 1.430902 3.410298 5.850001 2.473627 6.128143 4.345738 3.804087 0.000000 4.159336 3.696055 3.016690 3.838799 4.787650 2.522543 4.373249 6.227879 4.500454 1.422991 7.073108 2.449049 5.517013 6.750280 7.078079 0.000000 7.581849 11.717336 5.620630 5.142066 3.791566 6.072092 4.242174 2.487891 5.871703 7.517925 1.431303 8.187142 3.773092 2.490748 2.826389 8.479294 0.000000 2.775510 2.415513 4.978136 4.464549 5.849630 3.798063 6.072590 7.130806 4.176511 2.471023 8.326051 1.412076 7.435123 8.430580 7.503215 2.824486 9.598542 0.000000 6.470569 11.189287 6.087664 4.673290 3.818198 5.969287 4.945779 2.469002 4.748666 7.247327 2.846135 7.513991 5.168149 4.289534 1.401023 8.459546 2.441430 8.880037 0.000000 4.670738 2.421641 4.415167 5.040618 6.116632 3.818183 5.773158 7.548915 5.433504 2.475834 8.453617 2.844653 6.914610 8.154929 8.305173 1.409154 9.851083 2.468354 9.700871 0.000000 7.575174 12.088136 6.425339 5.459449 4.313528 6.605848 5.120877 2.867080 5.840749 7.989744 2.466196 8.448848 4.941544 3.778139 2.453181 9.090757 1.398621 9.848418 1.425814 10.409268 0.000000 4.086216 1.409337 5.191076 5.251498 6.522953 4.272956 6.459103 7.899763 5.263447 2.814070 8.968463 2.421244 7.725521 8.866326 8.451593 2.408176 10.314310 1.404282 9.849364 1.405017 10.710713 0.000000 5.179798 6.468745 1.017505 3.253826 3.267168 2.154391 2.146040 4.565843 4.638825 2.828701 4.926929 4.202597 2.876669 4.229920 5.809151 2.839957 6.351188 5.202860 7.029029 4.173315 7.266461 5.154499 0.000000 2.404475 7.423405 4.417334 2.173222 2.921264 3.412260 4.218851 3.263341 1.100982 4.091976 4.693650 3.780211 5.408206 5.573949 2.889174 5.504353 5.520493 5.021628 4.104840 6.433682 5.294898 6.194497 5.376617 0.000000 2.474670 6.657416 4.245386 2.184138 3.224007 3.101296 4.323455 3.854218 1.104868 3.513580 5.262776 3.259980 5.616105 5.979534 3.671111 4.782060 6.207852 4.405304 4.931820 5.641171 6.084202 5.449977 5.153851 1.794898 0.000000 7.106714 9.264050 2.859350 4.501376 3.504116 4.191878 2.198403 4.012885 5.985222 5.375199 3.474895 6.634669 1.095379 2.171858 5.440886 5.615335 4.660922 7.819558 6.235442 6.968288 5.913389 7.927031 2.805669 6.368820 6.486914 0.000000 8.093643 11.241593 4.675063 5.363569 3.956505 5.687931 3.411824 3.495875 6.607619 7.093248 2.187651 8.134381 2.160033 1.095951 4.659989 7.669750 2.694483 9.470589 4.896489 9.070799 4.089998 9.849615 5.018630 6.628456 7.055697 2.507522 0.000000 4.409873 9.205048 4.969214 3.020708 2.801776 4.421731 4.217138 2.190661 2.685145 5.493345 3.470339 5.543899 5.016445 4.699276 1.093290 6.803949 3.919107 6.860801 2.152856 7.924515 3.435933 7.911362 5.983114 2.047247 2.850297 6.097490 5.631684 0.000000 5.039133 4.574898 2.723720 4.134204 4.790560 2.757007 4.082806 6.207854 5.067525 2.184041 6.857081 3.446124 5.027275 6.337778 7.218138 1.096008 8.279336 3.919823 8.553679 2.158035 9.030604 3.398306 2.259976 6.054569 5.333775 4.953054 7.168096 7.096591 0.000000 8.583283 12.550837 6.247221 6.065882 4.659158 6.872029 4.853867 3.475910 6.900486 8.330678 2.180432 9.094520 4.084323 2.695023 3.923078 9.195658 1.096731 10.500915 3.439628 10.588991 2.167844 11.142525 6.864158 6.584845 7.247209 4.785683 2.432902 5.015727 8.894920 0.000000 2.905017 2.635793 5.941872 5.142137 6.568901 4.688235 6.948243 7.755919 4.566212 3.470245 9.026378 2.190917 8.335093 9.252080 7.960345 3.917677 10.233555 1.093589 9.296384 3.448617 10.360417 2.168880 6.232876 5.273972 4.745269 8.784109 10.311642 7.211434 5.012690 11.181120 0.000000 6.788071 11.676924 6.993610 5.360729 4.707325 6.722314 5.930400 3.458037 5.150443 7.906006 3.941665 8.008301 6.241397 5.384927 2.165783 9.176641 3.431542 9.323045 1.095598 10.353365 2.187157 10.381661 7.964215 4.384567 5.230187 7.315916 5.972566 2.473197 9.357959 4.342442 9.629966 0.000000 5.762950 2.651545 5.095738 6.001210 6.978507 4.712849 6.479327 8.417730 6.483343 3.473387 9.227219 3.937357 7.501442 8.801961 9.249864 2.193127 10.641677 3.450563 10.635931 1.092975 11.277796 2.172971 4.673717 7.495684 6.655600 7.413814 9.654051 8.920031 2.509379 11.320758 4.336661 11.325095 0.000000 8.569015 13.162058 7.506400 6.540728 5.408784 7.700425 6.185730 3.962336 6.850178 9.079951 3.459407 9.510046 5.907164 4.658710 3.441947 10.185223 2.169432 10.903857 2.189258 11.502476 1.095305 11.789870 8.330191 6.240888 7.054500 6.826153 4.782072 4.332767 10.117009 2.503713 11.384747 2.516640 12.371543 0.000000 0.7178615 0.1336420 0.1138601 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10968 LenP2D= 35315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1282.36881939348 -1282.45261203825 -0.083792644768 -1282.63043432952 -0.177822291271 -1282.65114880997 -0.020714480451 -1282.67390809894 -0.022759288966 -1282.67607231419 -0.002164215248 -1282.67621107177 -0.000138757583 -1282.67622715100 -0.000016079231 -1282.67623054670 -0.000003395698 -1282.67628481820 -0.000054271506 -1282.67628469232 0.000000125885 -1282.67628499161 -0.000000299291 -1282.67628522829 -0.000000236683 -1282.67628523768 -0.000000009384 -1282.67628523838 -0.000000000699 -1282.67628523847 -0.000000000093 -1282.67628523843 0.000000000038 -1282.67628524 17 1.278554728752e+03 -6.493532815744e+03 2.189034988406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 983040000 MDV= 474708466 LenX= 474708466 LenY= 474644521 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06036656e-01 -9.89250708e-01 -2.41698082e-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 16 9 7 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 -0.013454539 0.014805161 0.014477764 -0.048781239 0.007263217 -0.001471059 -0.007266555 -0.031625495 -0.000605525 0.011836301 0.011974965 -0.000806612 0.002542097 0.017437326 0.002472808 -0.017993750 0.012867694 0.004446001 -0.003841956 -0.009855463 -0.002138099 -0.016319849 0.016573746 -0.000933947 0.015626080 -0.002937814 -0.012233759 0.021808445 -0.007183641 -0.001182021 0.005614500 0.007797013 -0.000262472 -0.008807821 0.002095413 -0.001588526 0.014436397 -0.010623673 0.000974175 -0.014295862 -0.036157882 0.003781219 0.004883295 0.010145834 -0.001051251 -0.003849729 -0.001475649 0.000091419 0.018386235 0.008230995 -0.001260449 -0.004621842 0.012511535 0.002528152 -0.015512845 0.015510107 -0.002013078 -0.007816341 -0.017049055 -0.003843221 0.018588293 -0.014278112 0.002022492 0.045462660 -0.004582744 0.003295353 -0.003384949 -0.005437398 0.001352735 0.003327151 0.004682607 0.003402069 0.000509493 0.005586724 -0.006617832 -0.001420937 -0.006775185 0.000730808 0.005153233 -0.001129396 0.000264598 -0.007268141 0.002543586 -0.000506796 0.003250770 -0.004264330 -0.001840557 0.001542780 -0.005978660 0.000652691 -0.000981115 0.005372337 0.000224824 0.000949116 0.006295746 -0.000998292 -0.004728458 -0.003797017 -0.001253789 0.006429079 0.001457508 -0.000109821 0.048781239 0.011540758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.69337801810 -1282.69339225345 -0.000014235345 -1282.69339190858 0.000000344865 -1282.69339244085 -0.000000532271 -1282.69339244809 -0.000000007243 -1282.69339245375 -0.000000005659 -1282.69339245400 -0.000000000246 -1282.69339245399 0.000000000007 -1282.69339245401 -0.000000000018 -1282.69339245 9 1.277193639236e+03 -6.447004034238e+03 2.166614486676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 983040000 MDV= 474708466 LenX= 474708466 LenY= 474644521 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098389 -24.277145 -14.056608 -9.997152 -9.957402 -9.952485 -9.949147 -9.944817 -9.940889 -9.931449 -9.926200 -9.925193 -9.923091 -9.919927 -9.917465 -9.917288 -9.916728 -9.910511 -9.907919 -9.907122 -9.906907 -9.905854 -7.699471 -5.722745 -5.717877 -5.708526 -1.105196 -0.914981 -0.811212 -0.793408 -0.761129 -0.746662 -0.723655 -0.714744 -0.690441 -0.681901 -0.670714 -0.649754 -0.612847 -0.585136 -0.574758 -0.558926 -0.556882 -0.532979 -0.516687 -0.500536 -0.482321 -0.472065 -0.450188 -0.446960 -0.443528 -0.423383 -0.411315 -0.406868 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74106 1.22732 0.97833 1.00699 1.08111 0.86846 1.79104 1.79803 1.80589 0.21195 0.21108 0.20997 0.60625 0.69326 0.79213 0.37655 0.59885 0.79794 1.13099 0.86133 1.02594 0.91697 1.09836 1.42055 1.39697 0.34748 0.49714 0.50787 1.15911 0.83111 0.82346 0.74169 0.97982 0.99322 1.15276 0.17138 0.17180 0.45571 1.17425 0.81387 0.73785 0.40273 0.89394 0.88579 0.84250 -0.07812 -0.11635 0.21263 1.17426 0.81378 0.74308 0.49018 0.91654 0.89207 0.82363 -0.12101 -0.00323 0.23806 1.17427 0.81386 0.75118 0.36401 0.92609 0.82326 0.85309 -0.11490 0.03883 0.23136 1.17430 0.81390 0.75798 0.32813 0.82262 0.94352 0.83243 -0.01155 -0.06247 0.20456 1.17433 0.81374 0.74945 0.49555 0.90700 0.91833 0.78201 -0.17235 -0.13170 0.20026 1.17429 0.81414 0.70952 0.88390 0.81902 0.90856 0.92778 0.18115 0.15131 0.26753 1.17427 0.81383 0.74688 0.44549 0.90779 0.89971 0.82197 -0.06788 -0.44796 0.15207 1.17434 0.81381 0.75182 0.46010 0.91863 0.90983 0.78001 -0.22141 -0.20461 0.20656 1.17440 0.81380 0.73260 0.75747 0.90535 0.86641 0.80020 0.10354 0.01609 0.23737 1.17432 0.81411 0.74425 0.54324 0.91805 0.92774 0.79071 0.06577 0.15721 0.25743 1.17437 0.81402 0.75018 0.57866 0.93150 0.91316 0.76880 0.18253 0.10253 0.25465 1.17435 0.81397 0.75004 0.55016 0.93395 0.91520 0.77146 0.11133 0.11634 0.25597 1.17436 0.81403 0.74868 0.53777 0.91514 0.91707 0.78519 0.07201 0.15066 0.24300 1.17438 0.81398 0.75137 0.57197 0.91959 0.93424 0.75829 0.11353 0.17085 0.25271 1.17430 0.81407 0.74564 0.55739 0.90660 0.93219 0.80607 0.08886 0.17182 0.24397 1.17441 0.81410 0.75293 0.53736 0.91608 0.93242 0.75631 -0.00695 0.14547 0.24604 1.17432 0.81414 0.74617 0.56000 0.92670 0.91110 0.80007 0.10862 0.12565 0.24788 1.17440 0.81415 0.75239 0.53717 0.93400 0.91376 0.76209 0.13122 -0.01483 0.24432 1.17453 0.81398 0.78026 0.32541 0.67799 0.95975 0.84615 0.00905 -0.10261 0.17805 0.49316 0.19260 0.51026 0.22392 0.50821 0.20771 0.51479 0.24960 0.51558 0.24474 0.52044 0.25888 0.51741 0.26378 0.51672 0.24320 0.50778 0.21725 0.51626 0.25681 0.50968 0.23259 0.51616 0.25560 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 S F N 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 0.203790 -0.203588 -0.480046 0.230913 0.032638 0.138961 0.196573 0.263373 -0.837201 0.553841 0.410906 -0.407223 -0.392816 -0.470401 -0.392786 -0.357917 -0.460915 -0.440908 -0.268167 -0.414646 -0.248670 0.337445 0.314236 0.265813 0.284075 0.235613 0.239687 0.220677 0.218809 0.240073 0.274968 0.226926 0.257726 0.228241 0.00000 8.13933078e-01 -9.78985687e-01 -2.60306454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0688 -2.4883 -0.6616 3.3030 -141.2136 -114.0194 -141.0851 6.6972 1.3698 -2.1955 -9.1076 18.0867 -8.9791 6.6972 1.3698 -2.1955 220.8347 -86.6465 -15.6342 14.6750 -37.5013 -5.0410 -4.9626 -16.7829 -7.3033 -10.9014 -9890.7904 -1803.5325 -230.1654 157.4476 50.6123 140.3061 -51.5196 41.0344 -37.4988 -1687.4192 -1731.3126 -389.5402 0.9406 19.9319 22.3622 0 -1282.6933925 3.49E-9 5.644E-5 -6.7712508,13.4469906,-6.6757398,4.9791736,1.0184294,-1.6322833 C01 [X(C19H12F1N1S1)] 0.8139331 -0.9789857 -0.2603065 @ 0.000118926 0.000034026 0.000006053 0.000089540 -0.000002825 0.000010429 -0.000047460 -0.000045862 -0.000003353 0.000189500 -0.000052865 -0.000015183 -0.000063518 0.000042481 0.000005284 -0.000137091 0.000068568 0.000008692 0.000068114 -0.000035715 0.000028796 -0.000108170 0.000080041 -0.000030691 -0.000184278 0.000043363 0.000045792 0.000182007 -0.000053704 -0.000005499 0.000061154 0.000009806 0.000006860 -0.000151016 -0.000032439 0.000000739 0.000023367 0.000016438 0.000007456 -0.000082072 -0.000130157 0.000006775 0.000101633 -0.000002188 0.000015734 -0.000091128 0.000057436 0.000025445 0.000026847 0.000073312 -0.000012464 0.000058513 0.000007619 0.000007705 -0.000071671 0.000022773 0.000000848 0.000044815 -0.000069020 -0.000006754 0.000032711 -0.000057287 0.000009868 -0.000126358 0.000027559 -0.000011692 0.000003649 -0.000014091 -0.000039756 0.000034369 0.000015168 -0.000006941 0.000019027 0.000000984 -0.000018873 -0.000005922 -0.000008462 -0.000006564 0.000036294 0.000025435 -0.000008782 -0.000033129 0.000000843 0.000008393 0.000020318 -0.000012281 -0.000024075 -0.000009097 -0.000031993 0.000002741 -0.000000380 0.000014271 -0.000009973 -0.000001092 0.000007824 0.000003013 -0.000005888 0.000001921 -0.000006455 0.000007487 -0.000000977 0.000006433 293.2734031999998 AuxInfo=1/0/N:21,19,17,15,14,20,16,13,18,9,11,22,8,10,4,7,12,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34SFNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s1s4;s6;s8;s1s10;s7;s11s13;s8;s10;s11;s12;s15;s16;s17s19;s2s18s20;s3;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000171213 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H12FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.2734031999998 0 1 AuxInfo=1/0/N:21,19,17,15,14,20,16,13,18,9,11,22,8,10,4,7,12,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34SFNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s1s4;s6;s8;s1s10;s7;s11s13;s8;s10;s11;s12;s15;s16;s17s19;s2s18s20;s3;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3405.inp" -scrdir="/scratch/" chk=000171213-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 000171213 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 32 19 14 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 31.9720718 18.9984033 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 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 1 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000062 0.013046 0.003347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.5024842564 252 588 252 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 293.2734031999998 AuxInfo=1/0/N:21,19,17,15,14,20,16,13,18,9,11,22,8,10,4,7,12,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34SFNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s1s4;s6;s8;s1s10;s7;s11s13;s8;s10;s11;s12;s15;s16;s17s19;s2s18s20;s3;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184461 0.000000 4.488008 6.573852 0.000000 2.837124 6.633569 2.277003 0.000000 4.204241 7.926017 2.287714 1.448006 0.000000 3.135135 5.682142 1.402006 1.407765 2.305878 0.000000 5.004727 7.860083 1.393831 2.309041 1.433665 2.283435 0.000000 5.150897 9.292738 3.645691 2.672916 1.447904 3.740846 2.479733 0.000000 1.907125 6.530889 3.714704 1.503571 2.674290 2.551021 3.787131 3.434286 0.000000 2.856942 4.223389 2.525080 2.575625 3.733021 1.459432 3.683187 5.141708 3.110374 0.000000 6.507756 10.376108 4.190283 3.901375 2.480865 4.702560 2.811048 1.452910 4.851410 6.158904 0.000000 1.828520 3.702056 3.791033 3.056609 4.447339 2.499781 4.760516 5.720161 2.884719 1.431440 6.921990 0.000000 6.391811 9.108258 2.535626 3.679811 2.515921 3.670246 1.421930 2.917611 5.112410 5.012839 2.476613 6.152407 0.000000 7.009000 10.267396 3.744173 4.269788 2.860897 4.653292 2.408086 2.517509 5.516931 6.081929 1.443728 7.078251 1.392177 0.000000 5.176030 9.796994 4.831080 3.277446 2.545333 4.595306 3.822179 1.430902 3.410298 5.850001 2.473627 6.128143 4.345738 3.804086 0.000000 4.159336 3.696055 3.016689 3.838799 4.787649 2.522542 4.373249 6.227879 4.500454 1.422991 7.073107 2.449049 5.517013 6.750280 7.078079 0.000000 7.581849 11.717336 5.620630 5.142066 3.791566 6.072092 4.242173 2.487890 5.871703 7.517924 1.431303 8.187142 3.773091 2.490747 2.826388 8.479293 0.000000 2.775510 2.415513 4.978136 4.464549 5.849630 3.798063 6.072591 7.130806 4.176511 2.471023 8.326051 1.412076 7.435124 8.430580 7.503216 2.824486 9.598542 0.000000 6.470569 11.189288 6.087665 4.673291 3.818198 5.969288 4.945778 2.469002 4.748667 7.247327 2.846135 7.513991 5.168148 4.289533 1.401024 8.459546 2.441429 8.880037 0.000000 4.670739 2.421641 4.415167 5.040618 6.116633 3.818183 5.773159 7.548916 5.433504 2.475834 8.453617 2.844654 6.914611 8.154929 8.305174 1.409154 9.851083 2.468355 9.700872 0.000000 7.575175 12.088136 6.425339 5.459449 4.313528 6.605849 5.120876 2.867080 5.840750 7.989744 2.466196 8.448847 4.941544 3.778139 2.453181 9.090757 1.398621 9.848418 1.425814 10.409268 0.000000 4.086215 1.409337 5.191076 5.251498 6.522953 4.272955 6.459103 7.899763 5.263446 2.814070 8.968462 2.421244 7.725521 8.866325 8.451592 2.408176 10.314310 1.404281 9.849364 1.405018 10.710712 0.000000 5.179799 6.468746 1.017505 3.253825 3.267168 2.154391 2.146040 4.565843 4.638825 2.828701 4.926929 4.202598 2.876670 4.229919 5.809151 2.839957 6.351188 5.202860 7.029029 4.173315 7.266461 5.154500 0.000000 2.404475 7.423405 4.417334 2.173222 2.921264 3.412261 4.218852 3.263341 1.100983 4.091976 4.693650 3.780211 5.408206 5.573949 2.889174 5.504353 5.520493 5.021628 4.104841 6.433682 5.294898 6.194496 5.376617 0.000000 2.474670 6.657415 4.245387 2.184139 3.224008 3.101297 4.323456 3.854218 1.104869 3.513581 5.262776 3.259980 5.616106 5.979534 3.671111 4.782060 6.207852 4.405303 4.931821 5.641172 6.084203 5.449976 5.153852 1.794899 0.000000 7.106715 9.264051 2.859351 4.501376 3.504117 4.191879 2.198403 4.012886 5.985223 5.375199 3.474895 6.634670 1.095380 2.171859 5.440886 5.615335 4.660923 7.819558 6.235442 6.968288 5.913390 7.927031 2.805669 6.368821 6.486915 0.000000 8.093644 11.241593 4.675063 5.363569 3.956504 5.687931 3.411823 3.495875 6.607619 7.093248 2.187651 8.134381 2.160032 1.095952 4.659989 7.669749 2.694483 9.470589 4.896488 9.070798 4.089999 9.849614 5.018629 6.628456 7.055698 2.507522 0.000000 4.409874 9.205048 4.969215 3.020709 2.801777 4.421732 4.217138 2.190661 2.685145 5.493346 3.470339 5.543899 5.016446 4.699276 1.093290 6.803950 3.919107 6.860801 2.152856 7.924515 3.435933 7.911361 5.983114 2.047247 2.850298 6.097491 5.631684 0.000000 5.039134 4.574899 2.723719 4.134203 4.790560 2.757007 4.082806 6.207854 5.067525 2.184041 6.857080 3.446125 5.027275 6.337778 7.218138 1.096008 8.279335 3.919823 8.553679 2.158036 9.030604 3.398307 2.259976 6.054569 5.333775 4.953054 7.168095 7.096591 0.000000 8.583284 12.550838 6.247222 6.065883 4.659159 6.872030 4.853868 3.475911 6.900486 8.330678 2.180433 9.094520 4.084323 2.695024 3.923078 9.195659 1.096731 10.500916 3.439628 10.588992 2.167844 11.142525 6.864158 6.584846 7.247210 4.785684 2.432903 5.015727 8.894920 0.000000 2.905017 2.635793 5.941872 5.142137 6.568902 4.688235 6.948243 7.755920 4.566212 3.470245 9.026378 2.190917 8.335094 9.252080 7.960345 3.917677 10.233555 1.093589 9.296385 3.448617 10.360417 2.168880 6.232877 5.273972 4.745269 8.784109 10.311642 7.211434 5.012690 11.181120 0.000000 6.788071 11.676924 6.993611 5.360729 4.707325 6.722315 5.930400 3.458037 5.150443 7.906006 3.941665 8.008301 6.241396 5.384927 2.165783 9.176641 3.431541 9.323045 1.095598 10.353366 2.187157 10.381661 7.964215 4.384567 5.230187 7.315917 5.972566 2.473197 9.357959 4.342442 9.629967 0.000000 5.762950 2.651546 5.095737 6.001210 6.978507 4.712848 6.479327 8.417730 6.483342 3.473387 9.227218 3.937357 7.501442 8.801961 9.249864 2.193127 10.641676 3.450563 10.635931 1.092975 11.277796 2.172972 4.673716 7.495684 6.655600 7.413814 9.654050 8.920031 2.509379 11.320759 4.336662 11.325094 0.000000 8.569015 13.162058 7.506400 6.540728 5.408784 7.700426 6.185730 3.962336 6.850179 9.079951 3.459408 9.510046 5.907164 4.658710 3.441947 10.185223 2.169433 10.903857 2.189257 11.502476 1.095305 11.789870 8.330191 6.240888 7.054500 6.826153 4.782072 4.332767 10.117009 2.503713 11.384747 2.516639 12.371542 0.000000 C19H12FNS 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 0 293.2734031999998 AuxInfo=1/0/N:21,19,17,15,14,20,16,13,18,9,11,22,8,10,4,7,12,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34SFNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s1s4;s6;s8;s1s10;s7;s11s13;s8;s10;s11;s12;s15;s16;s17s19;s2s18s20;s3;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7178614 0.1336420 0.1138601 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= 12880 NPrTT= 66200 LenC2= 10968 LenP2D= 35315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1282.41299769027 -1282.47981013065 -0.066812440381 -1282.64338795212 -0.163577821466 -1282.66318842640 -0.019800474276 -1282.69062741687 -0.027438990470 -1282.69309499410 -0.002467577234 -1282.69327464236 -0.000179648258 -1282.69329638620 -0.000021743839 -1282.69329922360 -0.000002837408 -1282.69337825207 -0.000079028467 -1282.69337828848 -0.000000036407 -1282.69337838680 -0.000000098326 -1282.69337863485 -0.000000248041 -1282.69337864948 -0.000000014639 -1282.69337865009 -0.000000000607 -1282.69337865008 0.000000000010 -1282.69337865013 -0.000000000048 -1282.69337865 17 1.277193764664e+03 -6.447004325229e+03 2.166614697658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226716. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.55D+03 3.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.26D+02 2.23D+00. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.86D+00 8.61D-02. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.38D-03 3.07D-03. 90 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.29D-07 4.27D-05. 22 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.17D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 5.58D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 523 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.700 -20.708 242.329 -1.319 -1.655 95.037 887.823 -62.616 558.998 -3.842 -1.727 156.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3198.700S 2017-09-24T22:38:48.000+02:00 -88.09839 -24.27714 -14.05660 -9.99715 -9.95740 -9.95248 -9.94914 -9.94482 -9.94089 -9.93145 -9.92620 -9.92519 -9.92309 -9.91993 -9.91746 -9.91728 -9.91673 -9.91051 -9.90791 -9.90712 -9.90690 -9.90585 -7.69947 -5.72274 -5.71788 -5.70853 -1.10520 -0.91498 -0.81121 -0.79340 -0.76113 -0.74666 -0.72365 -0.71474 -0.69044 -0.68190 -0.67071 -0.64975 -0.61285 -0.58513 -0.57476 -0.55892 -0.55688 -0.53298 -0.51669 -0.50053 -0.48232 -0.47206 -0.45019 -0.44696 -0.44353 -0.42338 -0.41131 -0.40687 -0.40265 -0.39722 -0.39510 -0.38790 -0.38133 -0.37383 -0.36979 -0.36733 -0.35894 -0.34592 -0.34158 -0.33554 -0.33145 -0.31671 -0.30542 -0.29747 -0.29147 -0.28355 -0.26381 -0.26053 -0.24974 -0.22293 -0.20241 -0.20077 -0.17581 -0.08032 -0.05921 -0.05641 -0.03631 -0.00663 -0.00603 0.00865 0.02967 0.04194 0.05630 0.06009 0.08294 0.09320 0.10006 0.11026 0.11189 0.12126 0.12794 0.13043 0.13739 0.14222 0.14710 0.15607 0.16363 0.16556 0.17474 0.18293 0.19457 0.19770 0.20521 0.21143 0.21673 0.22461 0.22888 0.24041 0.24123 0.24707 0.25832 0.26136 0.26659 0.27316 0.27727 0.28162 0.29112 0.29880 0.30992 0.31921 0.32007 0.32716 0.33049 0.33390 0.33626 0.34084 0.34699 0.35185 0.35509 0.36013 0.36157 0.36499 0.36961 0.37411 0.38090 0.38685 0.39269 0.39825 0.40294 0.40733 0.41030 0.41422 0.41855 0.42260 0.43126 0.43466 0.43935 0.44564 0.44921 0.46362 0.47106 0.48228 0.48629 0.50110 0.51615 0.52728 0.54183 0.54549 0.55591 0.57231 0.57444 0.57940 0.58663 0.58887 0.59496 0.60303 0.61165 0.62847 0.63972 0.64808 0.66449 0.67530 0.69421 0.71766 0.72805 0.73399 0.76191 0.76786 0.79704 0.81062 0.82021 0.84279 0.86020 0.87686 0.89005 0.90434 0.92054 0.92900 0.94379 0.95014 0.95971 0.96786 0.97486 0.98446 0.98957 1.00475 1.00717 1.01420 1.06024 1.08465 1.11192 1.12781 1.13159 1.14193 1.15260 1.16024 1.19124 1.21147 1.23346 1.23671 1.25685 1.27249 1.27661 1.30345 1.36877 1.41564 1.42268 1.46821 1.50227 1.92988 5.12834 5.15431 5.25549 7.48928 22.24773 22.39840 22.47347 22.48721 22.55008 22.56659 22.57334 22.58671 22.60861 22.61616 22.65499 22.67814 22.68589 22.70048 22.74625 22.75987 22.77336 22.79044 22.81864 31.51119 52.98704 191.75108 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 S F N 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 0.203778 -0.203590 -0.480104 0.230879 0.032607 0.139003 0.196747 0.263337 -0.837185 0.553874 0.410930 -0.407235 -0.392886 -0.470418 -0.392763 -0.357928 -0.460919 -0.440916 -0.268174 -0.414628 -0.248669 0.337425 0.314239 0.265812 0.284070 0.235606 0.239679 0.220672 0.218826 0.240070 0.274973 0.226924 0.257729 0.228237 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 S F N C C C C C C C C C C C C C C C C C C C 0.203778 -0.203590 -0.165865 0.230879 0.032607 0.139003 0.196747 0.263337 -0.287303 0.553874 0.410930 -0.407235 -0.157280 -0.230739 -0.172091 -0.139102 -0.220850 -0.165943 -0.041251 -0.156899 -0.020432 0.337425 0.00000 8.33459903e-01 9.72497049e-01 2.19701190e-01 4.46699754e+02 -2.07084975e+01 2.42328879e+02 -1.31913784e+00 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