Gaussian 16 GINC-SGE68 SINDYJUL Title Card Required ES64L-G16RevC.01 26-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 87 87 608 (5D, 7F) 6-311+G(d) 73 73 CS[SG(C24H12F2)] CS[SG(C24H12F2)] RM062X 6-311+G(d) FOpt #p m062x 6-311+g(d) opt freq 326.2536063999998 0 1 AuxInfo=1/0/N:8,14,4,18,9,13,3,17,6,20,24,22,7,15,23,5,19,2,16,10,12,1,21,11,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHFF/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s6;s8;s9;s13;s14;s17;s18;s20;s22;s24;s5;s19;/rC:-2.1769,-.5057,0;-3.5827,-.4293,0;-4.4301,-1.5735,0;-5.7897,-1.4417,0;-6.3513,-.1473,0;-5.596,.9827,0;-4.1788,.8723,0;-3.3532,2.0198,0;-1.9771,1.9177,0;-1.3856,.6493,0;.0103,.1962,0;1.3083,.599,0;1.9327,1.8959,0;3.2774,1.988,0;4.1561,.8196,0;3.6176,-.4864,0;4.4875,-1.5803,0;5.8631,-1.4064,0;6.3646,-.1135,0;5.5434,.9949,0;2.1675,-.6304,0;1.3768,-1.7353,0;-.0069,-1.2596,0;-1.2886,-1.6936,0;-3.9884,-2.5634,0;-6.4501,-2.3005,0;-6.0755,1.9551,0;-3.8242,2.9972,0;-1.3658,2.8131,0;1.318,2.7887,0;3.7543,2.9631,0;4.081,-2.5855,0;6.546,-2.247,0;5.9839,1.9857,0;1.6924,-2.7689,0;-1.63,-2.7212,0;-7.6928,-.0546,0;7.6959,.0643,0; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Mol3_Prod_F_2_Cs/Dinaphtho_pentalene_Mol2_F_Prod.log chk=Dinaphtho_pentalene_Mol2_F_Prod nproc=32 mem=100gb #p m062x 6-311+g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=11,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 2 10 24 3 7 4 25 5 26 6 37 7 27 8 9 28 10 29 11 12 23 13 21 14 30 15 31 16 20 17 21 18 32 19 33 20 38 34 22 23 35 24 36 1.4079 1.4 1.4833 1.4238 1.4315 1.366 1.084 1.411 1.0833 1.3592 1.3447 1.4216 1.0841 1.4136 1.3799 1.0849 1.3996 1.0841 1.4676 1.3591 1.4559 1.4393 1.4999 1.3478 1.084 1.462 1.0855 1.4127 1.3983 1.3976 1.4573 1.3865 1.0842 1.3869 1.083 1.3794 1.3431 1.0843 1.3587 1.4631 1.0807 1.3532 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 10 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 9 8 8 10 1 1 9 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 12 12 16 21 21 23 11 11 22 1 1 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 24 24 24 10 24 24 3 7 7 4 25 25 5 26 26 6 37 37 7 27 27 6 8 8 9 28 28 10 29 29 9 11 11 12 23 23 13 21 21 14 30 30 15 31 31 16 20 20 17 21 21 18 32 32 19 33 33 20 38 38 19 34 34 16 22 22 23 35 35 22 24 24 23 36 36 121.3031 129.8993 108.7976 123.4101 117.7161 118.8738 120.9851 119.4317 119.5832 118.9875 122.0222 118.9903 122.7926 117.4052 119.8022 119.3005 119.9956 120.704 119.0606 119.6631 121.2763 121.489 118.5393 119.9717 119.2427 120.0813 120.6759 120.5859 106.4323 132.9818 144.7753 107.3066 107.9181 132.952 107.7047 119.3433 119.6291 119.7438 120.6271 123.0271 119.9804 116.9925 120.6452 119.7446 119.6102 119.1005 118.0777 122.8217 121.2871 119.4876 119.2254 118.4072 121.8925 119.7004 122.2609 118.8107 118.9284 119.3341 121.1664 119.4994 119.2775 109.4644 131.2581 106.6151 127.4314 125.9535 108.2977 109.3814 142.3209 108.0821 124.8363 127.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 24 24 2 2 24 24 2 2 10 10 1 1 7 7 1 1 3 3 2 2 25 25 3 3 26 26 4 4 37 37 5 5 27 27 2 2 6 6 7 7 28 28 8 8 29 29 1 1 9 9 10 10 23 23 10 10 12 12 11 11 21 21 11 11 13 13 12 12 30 30 13 13 31 31 14 14 20 20 14 14 16 16 15 15 21 21 15 15 17 17 16 16 32 32 17 17 33 33 18 18 38 38 12 12 16 16 21 21 35 35 11 11 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 10 10 10 10 24 24 24 24 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 3 7 3 7 9 11 9 11 23 36 23 36 4 25 4 25 6 8 6 8 5 26 5 26 6 37 6 37 7 27 7 27 2 8 2 8 9 28 9 28 10 29 10 29 1 11 1 11 12 23 12 23 13 21 13 21 22 24 22 24 14 30 14 30 16 22 16 22 15 31 15 31 16 20 16 20 17 21 17 21 19 34 19 34 18 32 18 32 12 22 12 22 19 33 19 33 20 38 20 38 15 34 15 34 23 35 23 35 11 24 11 24 1 36 1 36 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 478 156 A' A" 452 156 A' A" 996 634 1963.5304836958 38 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.24D-06 NBF= 452 156 NBsUse= 593 1.00D-06 EigRej= 9.71D-07 NBFU= 437 156 Berny optimization. local minimum Step number 1 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01377 0.01434 0.01528 0.01582 0.01675 0.01682 0.01728 0.01771 0.01794 0.01806 0.01831 0.01846 0.01861 0.01921 0.01952 0.01991 0.02069 0.02077 0.02079 0.02085 0.02115 0.02151 0.02186 0.02187 0.02195 0.02225 0.02236 0.02260 0.02265 0.02270 0.02285 0.02294 0.02317 0.02335 0.02418 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22346 0.22348 0.22597 0.22626 0.23527 0.23528 0.23644 0.23995 0.24445 0.24460 0.24699 0.24707 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.30258 0.32328 0.34667 0.35210 0.35337 0.35404 0.35475 0.35476 0.35487 0.35499 0.35499 0.35512 0.35518 0.35595 0.35631 0.35655 0.35791 0.35906 0.36235 0.36878 0.38428 0.39696 0.40217 0.40617 0.41517 0.42566 0.43003 0.43284 0.43503 0.45035 0.45169 0.46871 0.47394 0.48187 0.48639 0.48865 0.50080 0.51973 0.52162 0.52669 0.53834 0.56164 0.56520 Linear search 1 2 0.00015299 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.66062 2.64563 2.80298 2.69064 2.70521 2.58142 2.04842 2.66634 2.04720 2.56845 2.54112 2.68636 2.04872 2.67141 2.60759 2.05024 2.64483 2.04873 2.77340 2.56832 2.75121 2.71989 2.83434 2.54703 2.04852 2.76275 2.05132 2.66952 2.64244 2.64111 2.75387 2.62010 2.04891 2.62079 2.04662 2.60676 2.53805 2.04910 2.56758 2.76490 2.04229 2.55723 2.04625 2.11714 2.26717 1.89888 2.15391 2.05453 2.07474 2.11159 2.08448 2.08712 2.07672 2.12969 2.07677 2.14313 2.04911 2.09094 2.08219 2.09432 2.10668 2.07800 2.08852 2.11667 2.12038 2.06890 2.09390 2.08118 2.09581 2.10619 2.10462 1.85759 2.32097 2.52681 1.87285 1.88353 2.32045 1.87980 2.08293 2.08792 2.08992 2.10534 2.14723 2.09405 2.04190 2.10566 2.08994 2.08759 2.07870 2.06085 2.14364 2.11686 2.08545 2.08088 2.06659 2.12743 2.08917 2.13386 2.07364 2.07569 2.08277 2.11475 2.08566 2.08179 1.91051 2.29089 1.86079 2.22410 2.19830 1.89015 1.90907 2.48397 1.88639 2.17881 2.21799 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 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2.11152 2.08457 2.08710 2.07691 2.12995 2.07633 2.14312 2.04907 2.09099 2.08203 2.09457 2.10659 2.07807 2.08855 2.11657 2.12035 2.06893 2.09390 2.08108 2.09558 2.10653 2.10473 1.85760 2.32086 2.52700 1.87274 1.88345 2.32029 1.87991 2.08298 2.08790 2.09011 2.10517 2.14732 2.09389 2.04197 2.10553 2.09006 2.08760 2.07868 2.06077 2.14374 2.11681 2.08567 2.08070 2.06669 2.12775 2.08875 2.13386 2.07380 2.07552 2.08273 2.11471 2.08574 2.08187 1.91066 2.29065 1.86066 2.22417 2.19835 1.89010 1.90909 2.48400 1.88639 2.17916 2.21763 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000047 0.000758 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.630584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 2 10 24 3 7 4 25 5 26 6 37 7 27 8 9 28 10 29 11 12 23 13 21 14 30 15 31 16 20 17 21 18 32 19 33 20 38 34 22 23 35 24 36 1.4079 1.4 1.4833 1.4238 1.4315 1.366 1.084 1.411 1.0833 1.3592 1.3447 1.4216 1.0841 1.4136 1.3799 1.0849 1.3996 1.0841 1.4676 1.3591 1.4559 1.4393 1.4999 1.3478 1.084 1.462 1.0855 1.4127 1.3983 1.3976 1.4573 1.3865 1.0842 1.3869 1.083 1.3794 1.3431 1.0843 1.3587 1.4631 1.0807 1.3532 1.0828 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 10 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 9 8 8 10 1 1 9 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 12 12 16 21 21 23 11 11 22 1 1 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 24 24 24 10 24 24 3 7 7 4 25 25 5 26 26 6 37 37 7 27 27 6 8 8 9 28 28 10 29 29 9 11 11 12 23 23 13 21 21 14 30 30 15 31 31 16 20 20 17 21 21 18 32 32 19 33 33 20 38 38 19 34 34 16 22 22 23 35 35 22 24 24 23 36 36 121.3031 129.8993 108.7976 123.4101 117.7161 118.8738 120.9851 119.4317 119.5832 118.9875 122.0222 118.9903 122.7926 117.4052 119.8022 119.3005 119.9956 120.704 119.0606 119.6631 121.2763 121.489 118.5393 119.9717 119.2427 120.0813 120.6759 120.5859 106.4323 132.9818 144.7753 107.3066 107.9181 132.952 107.7047 119.3433 119.6291 119.7438 120.6271 123.0271 119.9804 116.9925 120.6452 119.7446 119.6102 119.1005 118.0777 122.8217 121.2871 119.4876 119.2254 118.4072 121.8925 119.7004 122.2609 118.8107 118.9284 119.3341 121.1664 119.4994 119.2775 109.4644 131.2581 106.6151 127.4314 125.9535 108.2977 109.3814 142.3209 108.0821 124.8363 127.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 24 24 2 2 24 24 2 2 10 10 1 1 7 7 1 1 3 3 2 2 25 25 3 3 26 26 4 4 37 37 5 5 27 27 2 2 6 6 7 7 28 28 8 8 29 29 1 1 9 9 10 10 23 23 10 10 12 12 11 11 21 21 11 11 13 13 12 12 30 30 13 13 31 31 14 14 20 20 14 14 16 16 15 15 21 21 15 15 17 17 16 16 32 32 17 17 33 33 18 18 38 38 12 12 16 16 21 21 35 35 11 11 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 10 10 10 10 24 24 24 24 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 3 7 3 7 9 11 9 11 23 36 23 36 4 25 4 25 6 8 6 8 5 26 5 26 6 37 6 37 7 27 7 27 2 8 2 8 9 28 9 28 10 29 10 29 1 11 1 11 12 23 12 23 13 21 13 21 22 24 22 24 14 30 14 30 16 22 16 22 15 31 15 31 16 20 16 20 17 21 17 21 19 34 19 34 18 32 18 32 12 22 12 22 19 33 19 33 20 38 20 38 15 34 15 34 23 35 23 35 11 24 11 24 1 36 1 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2536063999998 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7.145988 5.821251 4.734036 3.408258 3.447722 2.903679 2.189721 1.084032 2.116710 3.454379 4.001871 5.397647 6.185250 5.821653 4.590457 3.523063 4.524415 4.259599 5.185124 7.536776 9.286748 7.440326 5.146378 2.683868 0.000000 6.871047 8.083326 9.357614 10.511473 10.573395 9.557727 8.203947 7.169796 5.825940 5.636713 4.655463 3.401710 2.111206 1.085511 2.180900 3.452246 4.602243 4.851825 4.034788 2.659899 3.928261 5.265719 5.654872 6.864089 9.512703 11.481964 9.881324 7.578528 5.122253 2.442531 0.000000 6.594395 7.961252 8.571009 9.936762 10.713364 10.313886 8.954284 8.745025 7.548440 6.351940 4.930301 4.222396 4.969636 4.643515 3.405872 2.149587 1.084239 2.136799 3.365402 3.867513 2.735660 2.834697 4.297477 5.443146 8.069389 10.534942 11.125210 9.677679 7.668848 6.042860 5.558207 0.000000 8.895018 10.290588 10.996777 12.362048 13.067104 12.564267 11.169209 10.779630 9.486237 8.443905 6.977454 5.960995 6.200473 5.349672 3.887845 3.416894 2.163794 1.083024 2.141192 3.393350 4.667465 5.194542 6.626878 7.854175 10.539186 12.996273 13.302648 11.620790 9.391533 7.258855 5.910930 2.488208 0.000000 8.532565 9.866705 11.005381 12.262344 12.518181 11.623233 10.223428 9.337105 7.961241 7.489679 6.235846 4.876834 4.052138 2.706467 2.168060 3.422066 3.867290 3.394348 2.133478 1.084339 4.626964 5.922110 6.813286 8.150224 10.960855 13.152013 12.059383 9.860039 7.396044 4.734462 2.434394 4.951458 4.269886 0.000000 4.482555 5.770682 6.238081 7.598928 8.460090 8.197298 6.908592 6.956279 5.952285 4.599792 3.408984 3.389779 4.670958 5.014016 4.352857 2.986039 3.037343 4.387578 5.374145 5.384858 2.190677 1.080731 2.272769 3.169013 5.684486 8.155960 9.091534 7.980005 6.364816 5.570248 6.091615 2.395623 4.881648 6.404960 0.000000 2.282009 3.011015 3.026197 4.352106 5.377323 5.426663 4.405617 5.044480 4.651894 3.379314 3.346881 4.433683 5.831800 6.801365 6.783520 5.703651 6.222948 7.607498 8.409170 8.078790 4.334992 3.164248 2.184210 1.082829 2.363691 4.838470 6.452151 6.124919 5.540571 6.248984 7.829543 5.712554 8.189758 8.951291 3.322694 0.000000 5.534309 4.127075 3.598921 2.354921 1.344702 2.339293 3.634180 4.809881 6.046382 6.346292 7.707150 9.024787 9.821093 11.158681 11.881104 11.318638 12.275458 13.623064 14.057534 13.277727 9.877040 9.223949 7.779794 6.610566 4.474001 2.566790 2.579579 4.927400 6.946516 9.448697 11.838127 12.042686 14.406607 13.827966 9.769783 6.623323 0.000000 9.889219 11.289435 12.236104 13.569487 14.048761 13.323618 11.902120 11.220805 9.848962 9.100344 7.686728 6.409920 6.047220 4.819101 3.619436 4.115291 3.605379 2.350011 1.343080 2.345010 5.571905 6.570403 7.815715 9.154878 11.976133 14.342328 13.900586 11.887551 9.469402 6.935434 4.892792 4.482100 2.581533 2.573506 6.638495 9.732994 15.389127 0.000000 C24H12F2 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2536063999998 AuxInfo=1/0/N:8,14,4,18,9,13,3,17,6,20,24,22,7,15,23,5,19,2,16,10,12,1,21,11,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHFF/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s6;s8;s9;s13;s14;s17;s18;s20;s22;s24;s5;s19;/rC:-2.1474,-.6191,0;-3.5553,-.6165,0;-4.3415,-1.8036,0;-5.7062,-1.7433,0;-6.3348,-.4801,0;-5.6399,.6879,0;-4.2188,.652,0;-3.4545,1.8412,0;-2.0749,1.8114,0;-1.4178,.5757,0;0,.1965,0;1.2751,.6668,0;1.8306,1.9946,0;3.1686,2.1571,0;4.1074,1.0364,0;3.6382,-.296,0;4.5642,-1.3428,0;5.9287,-1.0971,0;6.3618,.2204,0;5.4836,1.2842,0;2.1975,-.5158,0;1.4659,-1.6607,0;.0592,-1.2582,0;-1.198,-1.7588,0;-3.8485,-2.769,0;-6.3206,-2.6356,0;-6.1697,1.6338,0;-3.9761,2.7926,0;-1.5114,2.7376,0;1.1699,2.854,0;3.5937,3.1559,0;4.2109,-2.3679,0;6.6549,-1.9006,0;5.8715,2.2968,0;1.8352,-2.6764,0;-1.485,-2.8029,0;-7.6793,-.4579,0;7.6819,.4678,0; 0.9607395 0.0746668 0.0692823 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 38 MxSgA2= 38. 1 = 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") (A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 1 1 -1120.77910415266 -1121.03189079459 -0.252786641930 -1121.24197823684 -0.210087442247 -1121.25973901112 -0.017760774279 -1121.26415145399 -0.004412442872 -1121.26437699281 -0.000225538825 -1121.26441515038 -0.000038157568 -1121.26442091122 -0.000005760839 -1121.26442261072 -0.000001699495 -1121.26442294695 -0.000000336235 -1121.26442308657 -0.000000139622 -1121.26442312405 -0.000000037479 -1121.26442313557 -0.000000011514 -1121.26442313689 -0.000000001321 -1121.26442313710 -0.000000000216 -1121.26442313712 -0.000000000017 -1121.26442313712 -0.000000000004 -1121.26442313714 -0.000000000017 -1121.26442314 18 1.117165195758e+03 -6.540970941529e+03 2.339010838937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420940416 LenY= 13420537826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT4075.200S 2024-11-26T09:55:06.000 -25.26052 -25.25604 -10.64114 -10.63606 -10.57977 -10.57664 -10.57426 -10.57063 -10.57058 -10.57018 -10.56978 -10.56747 -10.56570 -10.56568 -10.56470 -10.56464 -10.56459 -10.56427 -10.56305 -10.56292 -10.56005 -10.55839 -10.55834 -10.55794 -10.55487 -10.54868 -1.38193 -1.37702 -1.02538 -1.00448 -0.98733 -0.95345 -0.92945 -0.91117 -0.88288 -0.86997 -0.86162 -0.85693 -0.82107 -0.79303 -0.77048 -0.73729 -0.73461 -0.72922 -0.69794 -0.68505 -0.67146 -0.64064 -0.63774 -0.63146 -0.62167 -0.60380 -0.59310 -0.57630 -0.57600 -0.57170 -0.56874 -0.56302 -0.53819 -0.53218 -0.52830 -0.51740 -0.51465 -0.50705 -0.50323 -0.50034 -0.49255 -0.48520 -0.47998 -0.46865 -0.45977 -0.45106 -0.44920 -0.44481 -0.41959 -0.41258 -0.40762 -0.40620 -0.39604 -0.39525 -0.37538 -0.34114 -0.33588 -0.31267 -0.29928 -0.27103 -0.23573 -0.09970 -0.02405 -0.01544 0.00073 0.00513 0.00624 0.01412 0.01793 0.01934 0.02502 0.03285 0.03671 0.04386 0.04472 0.04800 0.04978 0.04997 0.05272 0.05783 0.06040 0.06752 0.07086 0.07315 0.07416 0.07896 0.08272 0.09388 0.09456 0.09737 0.09748 0.10147 0.10839 0.11052 0.11286 0.11367 0.11596 0.12402 0.13179 0.13333 0.13464 0.13704 0.14211 0.14376 0.14857 0.15489 0.15548 0.15723 0.15779 0.16287 0.16493 0.16579 0.16994 0.17491 0.17768 0.18130 0.18189 0.18203 0.18386 0.18940 0.19172 0.19471 0.19594 0.19943 0.20161 0.20557 0.20707 0.20965 0.21236 0.21666 0.22140 0.22259 0.22491 0.23224 0.23562 0.23564 0.23747 0.23760 0.23952 0.24722 0.25256 0.25279 0.25477 0.25652 0.25894 0.26218 0.26319 0.26400 0.26588 0.27211 0.27259 0.27839 0.27861 0.28197 0.28500 0.28763 0.29111 0.29327 0.29934 0.30996 0.31057 0.31441 0.31677 0.32688 0.33237 0.33464 0.34223 0.34479 0.35314 0.35583 0.35898 0.36721 0.36779 0.37096 0.37421 0.37681 0.38067 0.38710 0.39483 0.39776 0.40075 0.41031 0.41828 0.42166 0.42601 0.43111 0.43536 0.44313 0.45532 0.46106 0.46771 0.47470 0.48016 0.48224 0.49133 0.50455 0.51095 0.51827 0.53028 0.53238 0.54048 0.54134 0.55109 0.55543 0.56079 0.57169 0.57579 0.57753 0.57809 0.58047 0.58561 0.59739 0.59905 0.60194 0.60279 0.60462 0.61200 0.61667 0.61672 0.61976 0.62507 0.63012 0.63141 0.63234 0.64985 0.65053 0.65460 0.65745 0.65923 0.66861 0.67090 0.67343 0.67846 0.67989 0.68250 0.68509 0.68716 0.70492 0.71016 0.71640 0.72636 0.72829 0.73029 0.73958 0.73986 0.74635 0.74737 0.76067 0.76324 0.76565 0.77451 0.78272 0.78438 0.78586 0.78802 0.80250 0.80922 0.82054 0.82735 0.82853 0.83773 0.84583 0.85420 0.86681 0.87635 0.88283 0.88828 0.89425 0.90914 0.91347 0.91644 0.91907 0.92728 0.92920 0.93335 0.93936 0.94789 0.95367 0.95952 0.97147 0.97763 0.98164 0.98630 0.98934 0.98987 0.99509 1.00536 1.01071 1.01436 1.02343 1.02568 1.03289 1.03825 1.03902 1.06027 1.07060 1.08828 1.09225 1.10260 1.10596 1.10740 1.12089 1.12526 1.13241 1.14670 1.14724 1.15069 1.16524 1.16623 1.16677 1.17339 1.18579 1.19393 1.20608 1.21396 1.22160 1.22426 1.23358 1.23561 1.24173 1.25251 1.26355 1.27046 1.27239 1.27496 1.29783 1.34911 1.36350 1.36903 1.38503 1.39051 1.41357 1.43317 1.45254 1.45602 1.49207 1.49496 1.49625 1.49970 1.51710 1.51776 1.52909 1.52957 1.53617 1.54425 1.56029 1.57721 1.57849 1.58767 1.59132 1.60413 1.61739 1.61913 1.62311 1.62971 1.66216 1.66849 1.67530 1.68474 1.68545 1.71124 1.72017 1.74178 1.74569 1.75386 1.76180 1.78308 1.78573 1.79301 1.80253 1.80783 1.84427 1.85641 1.86112 1.86287 1.86781 1.87647 1.88438 1.88469 1.89801 1.91000 1.91370 1.91918 1.93886 1.94662 1.94737 1.95527 1.96049 1.96250 1.96580 1.97727 1.99923 2.00061 2.00371 2.01604 2.01858 2.05223 2.06306 2.07874 2.08790 2.09585 2.09718 2.09856 2.10284 2.10730 2.13297 2.19300 2.20608 2.21497 2.22622 2.24172 2.27282 2.27714 2.28818 2.30794 2.33389 2.33914 2.34818 2.36959 2.37482 2.38019 2.38779 2.39769 2.41300 2.41545 2.41697 2.43686 2.44021 2.45203 2.47278 2.49037 2.49949 2.53256 2.56579 2.57149 2.62102 2.63617 2.65290 2.65807 2.67357 2.68490 2.69945 2.70578 2.71849 2.73586 2.74071 2.78950 2.79353 2.79829 2.81154 2.83039 2.85000 2.86474 2.87264 2.88735 2.90139 2.91454 2.92639 2.94458 2.94683 2.95042 2.96031 2.99728 3.00897 3.03500 3.04334 3.06717 3.09144 3.10382 3.11657 3.12042 3.13573 3.16315 3.19018 3.19431 3.20660 3.24164 3.25946 3.28247 3.28654 3.30094 3.32565 3.33737 3.34454 3.36124 3.36793 3.37161 3.38944 3.40503 3.40824 3.41512 3.42185 3.43483 3.46420 3.46950 3.48150 3.48665 3.51704 3.54291 3.57126 3.58535 3.61228 3.61514 3.64220 3.68584 3.70471 3.72189 3.76399 3.84650 3.86639 3.88001 3.88046 3.88425 3.89242 3.94946 3.95627 4.04742 4.06274 4.07818 4.08006 4.08097 4.15165 4.20827 4.21159 4.26045 4.43225 4.59624 4.66017 4.66871 4.76422 4.79408 4.81226 4.84147 4.92616 4.93024 6.46762 6.47189 6.59149 6.59673 6.88016 6.88377 23.34032 23.46253 23.62996 23.71773 23.75527 23.82234 23.89041 23.89292 23.94795 23.97488 23.98244 24.03772 24.08194 24.10208 24.12423 24.13216 24.16385 24.19647 24.20620 24.20908 24.22203 24.24471 24.26640 24.31538 66.93659 66.94032 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H F F 0.412511 0.670635 -0.419678 -0.790482 -0.606568 -0.273138 0.949216 -0.818446 -0.803826 0.652467 -0.090276 0.264607 -0.639017 -0.617111 0.675148 0.528068 -0.155669 -0.686640 -0.646666 -0.281435 0.434965 -0.330559 -0.005544 -0.312217 0.270329 0.270363 0.280392 0.262258 0.270155 0.273283 0.263437 0.272976 0.271695 0.281925 0.271067 0.280777 -0.191370 -0.187632 0.00000 1-A'. 2.43282097e-01 -1.54670510e-01 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6184 -0.3931 0.0000 0.7328 -171.3156 -122.5127 -156.8224 -1.8176 0.0000 0.0000 -21.0987 27.7042 -6.6055 -1.8176 0.0000 0.0000 27.7595 -1.9776 0.0000 -0.7395 -19.5638 0.0000 0.6165 -0.1385 0.0000 0.0000 -18834.9186 -1477.8588 -177.7474 -635.0804 0.0000 -310.0500 0.0000 0.0000 0.0000 -2514.3022 -2850.7569 -347.5646 0.0000 0.0000 -126.7177 (A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") 0 1-A' -1121.2644231 4.471E-9 1.086E-4 -15.7281279,20.6391327,-4.9110049,0.5561917,0.,0. CS [SG(C24H12F2)] 0.2348365 -0.1672153 0. 0.000086512 0.000107723 0.000000000 -0.000103446 -0.000252251 0.000000000 0.000032536 0.000207977 0.000000000 0.000232288 -0.000038040 0.000000000 0.000080932 0.000260775 0.000000000 -0.000283702 -0.000210745 0.000000000 0.000120979 0.000063840 0.000000000 -0.000195544 -0.000052078 0.000000000 0.000239859 -0.000036956 0.000000000 -0.000202770 -0.000086180 0.000000000 0.000078442 0.000114069 0.000000000 0.000096319 -0.000200110 0.000000000 -0.000026652 0.000023188 0.000000000 -0.000041136 -0.000028216 0.000000000 0.000237611 0.000096478 0.000000000 0.000251929 -0.000315619 0.000000000 -0.000263302 0.000235503 0.000000000 0.000058699 0.000239421 0.000000000 -0.000116881 -0.000316834 0.000000000 -0.000124459 -0.000024172 0.000000000 -0.000254908 0.000158573 0.000000000 0.000145072 -0.000059613 0.000000000 -0.000146431 -0.000052353 0.000000000 -0.000037790 0.000076006 0.000000000 -0.000007621 -0.000004295 0.000000000 -0.000053375 0.000022203 0.000000000 0.000027333 0.000005380 0.000000000 0.000000535 0.000006273 0.000000000 -0.000049458 0.000006965 0.000000000 0.000020946 0.000019355 0.000000000 -0.000009098 0.000021646 0.000000000 0.000025414 -0.000018030 0.000000000 0.000056938 0.000022098 0.000000000 -0.000009706 0.000000736 0.000000000 -0.000006901 0.000014596 0.000000000 0.000047783 -0.000033061 0.000000000 0.000056170 -0.000011776 0.000000000 0.000036884 0.000037524 0.000000000 326.2536063999998 AuxInfo=1/0/N:8,14,4,18,9,13,3,17,6,20,24,22,7,15,23,5,19,2,16,10,12,1,21,11,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHFF/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s6;s8;s9;s13;s14;s17;s18;s20;s22;s24;s5;s19;/rC:-2.1769,-.5057,0;-3.5827,-.4293,0;-4.4301,-1.5735,0;-5.7898,-1.4417,0;-6.3513,-.1473,0;-5.596,.9827,0;-4.1788,.8723,0;-3.3532,2.0198,0;-1.9771,1.9177,0;-1.3856,.6493,0;.0103,.1962,0;1.3083,.599,0;1.9327,1.8959,0;3.2774,1.988,0;4.1561,.8196,0;3.6176,-.4864,0;4.4875,-1.5803,0;5.8631,-1.4065,0;6.3646,-.1135,0;5.5434,.9949,0;2.1675,-.6304,0;1.3768,-1.7353,0;-.0069,-1.2596,0;-1.2886,-1.6936,0;-3.9884,-2.5634,0;-6.4501,-2.3005,0;-6.0755,1.9551,0;-3.8242,2.9972,0;-1.3658,2.8131,0;1.318,2.7887,0;3.7543,2.9631,0;4.081,-2.5855,0;6.546,-2.247,0;5.9838,1.9857,0;1.6924,-2.7689,0;-1.63,-2.7212,0;-7.6928,-.0545,0;7.6959,.0643,0; Gaussian 16 GINC-SGE68 SINDYJUL Title Card Required ES64L-G16RevC.01 73 CS[SG(C24H12F2)] RM062X 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2536063999998 AuxInfo=1/0/N:8,14,4,18,9,13,3,17,6,20,24,22,7,15,23,5,19,2,16,10,12,1,21,11,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHFF/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s6;s8;s9;s13;s14;s17;s18;s20;s22;s24;s5;s19;/rC:-2.1769,-.5057,0;-3.5827,-.4293,0;-4.4301,-1.5735,0;-5.7898,-1.4417,0;-6.3513,-.1473,0;-5.596,.9827,0;-4.1788,.8723,0;-3.3532,2.0198,0;-1.9771,1.9177,0;-1.3856,.6493,0;.0103,.1962,0;1.3083,.599,0;1.9327,1.8959,0;3.2774,1.988,0;4.1561,.8196,0;3.6176,-.4864,0;4.4875,-1.5803,0;5.8631,-1.4065,0;6.3646,-.1135,0;5.5434,.9949,0;2.1675,-.6304,0;1.3768,-1.7353,0;-.0069,-1.2596,0;-1.2886,-1.6936,0;-3.9884,-2.5634,0;-6.4501,-2.3005,0;-6.0755,1.9551,0;-3.8242,2.9972,0;-1.3658,2.8131,0;1.318,2.7887,0;3.7543,2.9631,0;4.081,-2.5855,0;6.546,-2.247,0;5.9838,1.9857,0;1.6924,-2.7689,0;-1.63,-2.7212,0;-7.6928,-.0545,0;7.6959,.0643,0; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Mol3_Prod_F_2_Cs.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 2 10 24 3 7 4 25 5 26 6 37 7 27 8 9 28 10 29 11 12 23 13 21 14 30 15 31 16 20 17 21 18 32 19 33 20 38 34 22 23 35 24 36 1.4079 1.4 1.4833 1.4238 1.4315 1.366 1.084 1.411 1.0833 1.3592 1.3447 1.4216 1.0841 1.4136 1.3799 1.0849 1.3996 1.0841 1.4676 1.3591 1.4559 1.4393 1.4999 1.3478 1.084 1.462 1.0855 1.4127 1.3983 1.3976 1.4573 1.3865 1.0842 1.3869 1.083 1.3794 1.3431 1.0843 1.3587 1.4631 1.0807 1.3532 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 10 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 9 8 8 10 1 1 9 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 12 12 16 21 21 23 11 11 22 1 1 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 24 24 24 10 24 24 3 7 7 4 25 25 5 26 26 6 37 37 7 27 27 6 8 8 9 28 28 10 29 29 9 11 11 12 23 23 13 21 21 14 30 30 15 31 31 16 20 20 17 21 21 18 32 32 19 33 33 20 38 38 19 34 34 16 22 22 23 35 35 22 24 24 23 36 36 121.3031 129.8993 108.7976 123.4101 117.7161 118.8738 120.9851 119.4317 119.5832 118.9875 122.0222 118.9903 122.7926 117.4052 119.8022 119.3005 119.9956 120.704 119.0606 119.6631 121.2763 121.489 118.5393 119.9717 119.2427 120.0813 120.6759 120.5859 106.4323 132.9818 144.7753 107.3066 107.9181 132.952 107.7047 119.3433 119.6291 119.7438 120.6271 123.0271 119.9804 116.9925 120.6452 119.7446 119.6102 119.1005 118.0777 122.8217 121.2871 119.4876 119.2254 118.4072 121.8925 119.7004 122.2609 118.8107 118.9284 119.3341 121.1664 119.4994 119.2775 109.4644 131.2581 106.6151 127.4314 125.9535 108.2977 109.3814 142.3209 108.0821 124.8363 127.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 24 24 2 2 24 24 2 2 10 10 1 1 7 7 1 1 3 3 2 2 25 25 3 3 26 26 4 4 37 37 5 5 27 27 2 2 6 6 7 7 28 28 8 8 29 29 1 1 9 9 10 10 23 23 10 10 12 12 11 11 21 21 11 11 13 13 12 12 30 30 13 13 31 31 14 14 20 20 14 14 16 16 15 15 21 21 15 15 17 17 16 16 32 32 17 17 33 33 18 18 38 38 12 12 16 16 21 21 35 35 11 11 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 10 10 10 10 24 24 24 24 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 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180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00277 0.00742 0.00926 0.01020 0.01215 0.01297 0.01415 0.01450 0.01480 0.01527 0.01618 0.01685 0.01724 0.01789 0.01793 0.01916 0.01952 0.01973 0.02072 0.02108 0.02152 0.02233 0.02293 0.02354 0.02465 0.02501 0.02583 0.02605 0.02667 0.02708 0.02813 0.03030 0.03372 0.03410 0.03528 0.09953 0.10222 0.10573 0.10593 0.10982 0.11081 0.11233 0.11376 0.12094 0.12149 0.12309 0.12362 0.14698 0.15882 0.16618 0.17312 0.17578 0.18140 0.18408 0.18561 0.18751 0.19032 0.19040 0.19399 0.19652 0.19961 0.20408 0.21181 0.21581 0.21667 0.23248 0.25228 0.25588 0.27536 0.28447 0.29063 0.30400 0.31683 0.33148 0.33807 0.35221 0.35739 0.36305 0.36462 0.36527 0.36619 0.36661 0.36720 0.36768 0.36851 0.36996 0.37055 0.37267 0.37647 0.38028 0.39094 0.39453 0.41524 0.42305 0.43788 0.43859 0.44333 0.45327 0.46340 0.47763 0.48781 0.50611 0.52124 0.52612 0.53057 0.54631 0.54776 0.55896 Angle between quadratic step and forces= 29.00 degrees. 1 2 0.00018622 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.66062 2.64563 2.80298 2.69064 2.70521 2.58142 2.04842 2.66634 2.04720 2.56845 2.54112 2.68636 2.04872 2.67141 2.60759 2.05024 2.64483 2.04873 2.77340 2.56832 2.75121 2.71989 2.83434 2.54703 2.04852 2.76275 2.05132 2.66952 2.64244 2.64111 2.75387 2.62010 2.04891 2.62079 2.04662 2.60676 2.53805 2.04910 2.56758 2.76490 2.04229 2.55723 2.04625 2.11714 2.26717 1.89888 2.15391 2.05453 2.07474 2.11159 2.08448 2.08712 2.07672 2.12969 2.07677 2.14313 2.04911 2.09094 2.08219 2.09432 2.10668 2.07800 2.08852 2.11667 2.12038 2.06890 2.09390 2.08118 2.09581 2.10619 2.10462 1.85759 2.32097 2.52681 1.87285 1.88353 2.32045 1.87980 2.08293 2.08792 2.08992 2.10534 2.14723 2.09405 2.04190 2.10566 2.08994 2.08759 2.07870 2.06085 2.14364 2.11686 2.08545 2.08088 2.06659 2.12743 2.08917 2.13386 2.07364 2.07569 2.08277 2.11475 2.08566 2.08179 1.91051 2.29089 1.86079 2.22410 2.19830 1.89015 1.90907 2.48397 1.88639 2.17881 2.21799 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00003 -0.00010 -0.00002 -0.00025 0.00003 -0.00012 0.00000 0.00004 0.00002 -0.00030 -0.00006 0.00007 -0.00001 -0.00010 0.00012 0.00001 -0.00004 -0.00002 0.00005 -0.00001 0.00003 0.00003 -0.00013 -0.00001 0.00000 0.00002 0.00002 0.00007 -0.00017 -0.00027 0.00011 0.00006 0.00001 -0.00027 0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00008 -0.00002 -0.00007 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00003 -0.00008 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00006 0.00003 0.00000 -0.00003 0.00005 -0.00004 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00005 -0.00007 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00005 -0.00006 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 0.00000 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 0.00000 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 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0.00003 -0.00018 0.00032 -0.00020 -0.00012 -0.00023 0.00016 0.00007 -0.00003 0.00024 -0.00022 0.00015 -0.00020 0.00005 -0.00020 0.00021 -0.00001 0.00001 -0.00018 0.00017 -0.00005 0.00042 -0.00036 0.00007 0.00037 -0.00044 0.00004 0.00030 -0.00034 -0.00006 0.00001 0.00005 0.00019 0.00024 -0.00043 -0.00018 0.00012 0.00006 -0.00010 0.00006 0.00004 0.00000 0.00053 -0.00053 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00024 -0.00009 -0.00054 0.00013 -0.00032 0.00001 0.00022 0.00006 -0.00063 -0.00011 0.00035 -0.00003 -0.00034 0.00040 0.00001 -0.00020 -0.00008 0.00024 -0.00004 0.00023 0.00009 -0.00067 -0.00004 0.00000 0.00010 0.00005 0.00048 -0.00060 -0.00088 0.00044 0.00040 0.00002 -0.00083 0.00006 0.00024 0.00015 -0.00001 -0.00006 0.00033 -0.00005 -0.00014 0.00005 0.00007 -0.00017 0.00010 0.00011 -0.00012 0.00001 -0.00007 0.00013 -0.00005 0.00021 0.00047 -0.00068 -0.00001 -0.00019 0.00020 -0.00017 0.00047 -0.00030 0.00004 0.00008 -0.00013 -0.00001 0.00010 -0.00009 -0.00016 -0.00034 0.00051 0.00014 0.00003 -0.00018 0.00032 -0.00020 -0.00012 -0.00023 0.00016 0.00007 -0.00003 0.00024 -0.00022 0.00015 -0.00020 0.00005 -0.00020 0.00021 -0.00001 0.00001 -0.00018 0.00017 -0.00005 0.00042 -0.00036 0.00007 0.00037 -0.00044 0.00004 0.00030 -0.00034 -0.00006 0.00001 0.00005 0.00019 0.00024 -0.00043 -0.00018 0.00012 0.00006 -0.00010 0.00006 0.00004 0.00000 0.00053 -0.00053 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 2.66050 2.64539 2.80289 2.69010 2.70534 2.58110 2.04843 2.66656 2.04726 2.56782 2.54101 2.68671 2.04870 2.67107 2.60798 2.05025 2.64462 2.04865 2.77364 2.56828 2.75143 2.71998 2.83367 2.54699 2.04853 2.76284 2.05137 2.67000 2.64184 2.64024 2.75431 2.62050 2.04894 2.61996 2.04668 2.60700 2.53820 2.04910 2.56751 2.76522 2.04223 2.55709 2.04630 2.11721 2.26700 1.89898 2.15402 2.05441 2.07475 2.11152 2.08460 2.08707 2.07693 2.13016 2.07609 2.14312 2.04892 2.09115 2.08201 2.09479 2.10638 2.07804 2.08860 2.11654 2.12037 2.06900 2.09381 2.08101 2.09547 2.10670 2.10476 1.85763 2.32080 2.52712 1.87266 1.88341 2.32022 1.87996 2.08300 2.08790 2.09017 2.10512 2.14738 2.09385 2.04195 2.10546 2.09015 2.08758 2.07871 2.06066 2.14381 2.11680 2.08587 2.08051 2.06667 2.12779 2.08873 2.13390 2.07394 2.07535 2.08271 2.11476 2.08571 2.08197 1.91076 2.29045 1.86060 2.22422 2.19836 1.89005 1.90912 2.48401 1.88639 2.17933 2.21746 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000047 0.000853 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.274628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 2 10 24 3 7 4 25 5 26 6 37 7 27 8 9 28 10 29 11 12 23 13 21 14 30 15 31 16 20 17 21 18 32 19 33 20 38 34 22 23 35 24 36 1.4079 1.4 1.4833 1.4238 1.4315 1.366 1.084 1.411 1.0833 1.3592 1.3447 1.4216 1.0841 1.4136 1.3799 1.0849 1.3996 1.0841 1.4676 1.3591 1.4559 1.4393 1.4999 1.3478 1.084 1.462 1.0855 1.4127 1.3983 1.3976 1.4573 1.3865 1.0842 1.3869 1.083 1.3794 1.3431 1.0843 1.3587 1.4631 1.0807 1.3532 1.0828 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 10 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 9 8 8 10 1 1 9 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 12 12 16 21 21 23 11 11 22 1 1 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 24 24 24 10 24 24 3 7 7 4 25 25 5 26 26 6 37 37 7 27 27 6 8 8 9 28 28 10 29 29 9 11 11 12 23 23 13 21 21 14 30 30 15 31 31 16 20 20 17 21 21 18 32 32 19 33 33 20 38 38 19 34 34 16 22 22 23 35 35 22 24 24 23 36 36 121.3031 129.8993 108.7976 123.4101 117.7161 118.8738 120.9851 119.4317 119.5832 118.9875 122.0222 118.9903 122.7926 117.4052 119.8022 119.3005 119.9956 120.704 119.0606 119.6631 121.2763 121.489 118.5393 119.9717 119.2427 120.0813 120.6759 120.5859 106.4323 132.9818 144.7753 107.3066 107.9181 132.952 107.7047 119.3433 119.6291 119.7438 120.6271 123.0271 119.9804 116.9925 120.6452 119.7446 119.6102 119.1005 118.0777 122.8217 121.2871 119.4876 119.2254 118.4072 121.8925 119.7004 122.2609 118.8107 118.9284 119.3341 121.1664 119.4994 119.2775 109.4644 131.2581 106.6151 127.4314 125.9535 108.2977 109.3814 142.3209 108.0821 124.8363 127.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 24 24 2 2 24 24 2 2 10 10 1 1 7 7 1 1 3 3 2 2 25 25 3 3 26 26 4 4 37 37 5 5 27 27 2 2 6 6 7 7 28 28 8 8 29 29 1 1 9 9 10 10 23 23 10 10 12 12 11 11 21 21 11 11 13 13 12 12 30 30 13 13 31 31 14 14 20 20 14 14 16 16 15 15 21 21 15 15 17 17 16 16 32 32 17 17 33 33 18 18 38 38 12 12 16 16 21 21 35 35 11 11 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 10 10 10 10 24 24 24 24 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 3 7 3 7 9 11 9 11 23 36 23 36 4 25 4 25 6 8 6 8 5 26 5 26 6 37 6 37 7 27 7 27 2 8 2 8 9 28 9 28 10 29 10 29 1 11 1 11 12 23 12 23 13 21 13 21 22 24 22 24 14 30 14 30 16 22 16 22 15 31 15 31 16 20 16 20 17 21 17 21 19 34 19 34 18 32 18 32 12 22 12 22 19 33 19 33 20 38 20 38 15 34 15 34 23 35 23 35 11 24 11 24 1 36 1 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 478 156 A' A" 452 156 A' A" 608 996 634 87 87 1963.5304836958 38 38 38 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.407937 0.000000 2.493433 1.423825 0.000000 3.732157 2.428156 1.366030 0.000000 4.189748 2.782852 2.392696 1.410966 0.000000 3.729075 2.459082 2.809580 2.432168 1.359166 0.000000 2.430305 1.431537 2.458669 2.819549 2.399854 1.421560 0.000000 2.786029 2.459828 3.751228 4.233086 3.699298 2.471003 1.413650 0.000000 2.431639 2.843670 4.266831 5.081544 4.837106 3.737758 2.437264 1.379875 0.000000 1.400006 2.447561 3.769550 4.875297 5.029125 4.223587 2.802028 2.397864 1.399581 0.000000 2.297037 3.647072 4.780053 6.026883 6.370835 5.661237 4.243278 3.826068 2.629354 1.467619 0.000000 3.656094 4.997987 6.135905 7.385613 7.695861 6.915002 5.493885 4.873230 3.540191 2.694415 1.359096 0.000000 4.759843 5.985511 7.247184 8.412829 8.532212 7.583906 6.196593 5.287355 3.909871 3.544757 2.566034 1.439305 0.000000 5.997279 7.273539 8.490546 9.694107 9.862569 8.930170 7.539158 6.630654 5.254954 4.851370 3.726173 2.409643 1.347828 0.000000 6.470191 7.838991 8.913482 10.199709 10.551793 9.753528 8.335067 7.604647 6.230775 5.544377 4.192439 2.856341 2.470227 1.461984 0.000000 5.794538 7.200594 8.120814 9.455760 9.974662 9.330051 7.913900 7.407672 6.089409 5.130529 3.671339 2.551686 2.917903 2.497680 1.412652 0.000000 6.750463 8.151912 8.917596 10.278186 10.933090 10.404173 9.006634 8.627723 7.350339 6.282094 4.816770 3.854453 4.314027 3.767925 2.422671 1.397617 0.000000 8.090231 9.496202 10.294502 11.652857 12.279051 11.705500 10.297124 9.832528 8.515763 7.534543 6.068206 4.976703 5.133505 4.267074 2.805132 2.426604 1.386499 0.000000 8.550519 9.952392 10.893026 12.226753 12.715954 12.010800 10.589389 9.949239 8.585482 7.787710 6.361880 5.106277 4.866156 3.734611 2.397516 2.772213 2.382294 1.386862 0.000000 7.864777 9.236612 10.298913 11.592143 11.949400 11.139457 9.722960 8.955463 7.576935 6.937661 5.590467 4.253560 3.721429 2.474107 1.398319 2.429587 2.783283 2.422511 1.379438 0.000000 4.346139 5.753727 6.664637 7.998480 8.532427 7.929317 6.521713 6.123835 4.865218 3.776507 2.310104 1.499867 2.537118 2.843891 2.461125 1.457284 2.506976 3.776189 4.228879 3.746796 0.000000 3.760355 5.128581 5.809109 7.172524 7.889498 7.483814 6.137048 6.039323 4.959132 3.649238 2.365971 2.335337 3.673465 4.180334 3.775220 2.565386 3.114596 4.498327 5.244928 4.981457 1.358703 0.000000 2.297240 3.671008 4.434352 5.785752 6.441167 6.022188 4.685045 4.685349 3.738609 2.354726 1.455876 2.276889 3.703890 4.618772 4.653334 3.706046 4.505796 5.871756 6.473771 5.990688 2.263552 1.463120 0.000000 1.483272 2.619445 3.143773 4.508179 5.293531 5.071141 3.864797 4.248752 3.676354 2.344861 2.293120 3.464128 4.822964 5.865345 5.996771 5.052573 5.777224 7.157429 7.814671 7.341972 3.615930 2.665702 1.353228 0.000000 2.741491 2.172345 1.083975 2.122048 3.379465 3.893529 3.440961 4.627035 4.911804 4.134692 4.858486 6.168972 7.412451 8.573602 8.819178 7.884509 8.532714 9.919150 10.638962 10.174325 6.452232 5.428688 4.189569 2.836441 0.000000 4.634863 3.423942 2.146866 1.083331 2.155478 3.392503 3.902003 5.315650 6.148277 5.860909 6.926073 8.282556 9.374497 10.630871 11.055657 10.229883 10.961304 12.345589 13.000048 12.438030 8.777941 7.847264 6.526793 5.197067 2.475727 0.000000 4.610276 3.449490 3.893361 3.408789 2.120380 1.084138 2.184041 2.723070 4.098563 4.868268 6.334878 7.507304 8.008421 9.352935 10.294448 9.995877 11.138941 12.402777 12.610947 11.658527 8.638932 8.315951 6.867489 6.018887 4.977219 4.272038 0.000000 3.870901 3.434970 4.610694 4.854631 4.034108 2.682827 2.154300 1.084940 2.139380 3.385162 4.748574 5.665133 5.861284 7.172909 8.272088 8.216813 9.488822 10.641174 10.653091 9.579206 7.004227 7.031807 5.717707 5.332219 5.563033 5.912803 2.480819 0.000000 3.416440 3.927809 5.350893 6.137971 5.798173 4.609246 3.417533 2.139875 1.084140 2.163891 2.956638 3.471708 3.423636 4.715899 5.870738 5.976699 7.318663 8.370208 8.265838 7.144430 4.933680 5.311231 4.293394 4.507314 5.982022 7.211042 4.787231 2.465283 0.000000 4.802839 5.862814 7.215917 8.271426 8.212038 7.145988 5.821251 4.734036 3.408258 3.447722 2.903679 2.189721 1.084032 2.116710 3.454379 4.001871 5.397647 6.185250 5.821653 4.590457 3.523063 4.524415 4.259599 5.185124 7.536776 9.286748 7.440326 5.146378 2.683868 0.000000 6.871047 8.083326 9.357614 10.511473 10.573395 9.557727 8.203947 7.169796 5.825940 5.636713 4.655463 3.401710 2.111206 1.085511 2.180900 3.452246 4.602243 4.851825 4.034788 2.659899 3.928261 5.265719 5.654872 6.864089 9.512703 11.481964 9.881324 7.578528 5.122253 2.442531 0.000000 6.594395 7.961252 8.571009 9.936762 10.713364 10.313886 8.954284 8.745025 7.548440 6.351940 4.930301 4.222396 4.969636 4.643515 3.405872 2.149587 1.084239 2.136799 3.365402 3.867513 2.735660 2.834697 4.297477 5.443146 8.069389 10.534942 11.125210 9.677679 7.668848 6.042860 5.558207 0.000000 8.895018 10.290588 10.996777 12.362048 13.067104 12.564267 11.169209 10.779630 9.486237 8.443905 6.977454 5.960995 6.200473 5.349672 3.887845 3.416894 2.163794 1.083024 2.141192 3.393350 4.667465 5.194542 6.626878 7.854175 10.539186 12.996273 13.302648 11.620790 9.391533 7.258855 5.910930 2.488208 0.000000 8.532565 9.866705 11.005381 12.262344 12.518181 11.623233 10.223428 9.337105 7.961241 7.489679 6.235846 4.876834 4.052138 2.706467 2.168060 3.422066 3.867290 3.394348 2.133478 1.084339 4.626964 5.922110 6.813286 8.150224 10.960855 13.152013 12.059383 9.860039 7.396044 4.734462 2.434394 4.951458 4.269886 0.000000 4.482555 5.770682 6.238081 7.598928 8.460090 8.197298 6.908592 6.956279 5.952285 4.599792 3.408984 3.389779 4.670958 5.014016 4.352857 2.986039 3.037343 4.387578 5.374145 5.384858 2.190677 1.080731 2.272769 3.169013 5.684486 8.155960 9.091534 7.980005 6.364816 5.570248 6.091615 2.395623 4.881648 6.404960 0.000000 2.282009 3.011015 3.026197 4.352106 5.377323 5.426663 4.405617 5.044480 4.651894 3.379314 3.346881 4.433683 5.831800 6.801365 6.783520 5.703651 6.222948 7.607498 8.409170 8.078790 4.334992 3.164248 2.184210 1.082829 2.363691 4.838470 6.452151 6.124919 5.540571 6.248984 7.829543 5.712554 8.189758 8.951291 3.322694 0.000000 5.534309 4.127075 3.598921 2.354921 1.344702 2.339293 3.634180 4.809881 6.046382 6.346292 7.707150 9.024787 9.821093 11.158681 11.881104 11.318638 12.275458 13.623064 14.057534 13.277727 9.877040 9.223949 7.779794 6.610566 4.474001 2.566790 2.579579 4.927400 6.946516 9.448697 11.838127 12.042686 14.406607 13.827966 9.769783 6.623323 0.000000 9.889219 11.289435 12.236104 13.569487 14.048761 13.323618 11.902120 11.220805 9.848962 9.100344 7.686728 6.409920 6.047220 4.819101 3.619436 4.115291 3.605379 2.350011 1.343080 2.345010 5.571905 6.570403 7.815715 9.154878 11.976133 14.342328 13.900586 11.887551 9.469402 6.935434 4.892792 4.482100 2.581533 2.573506 6.638495 9.732994 15.389127 0.000000 C24H12F2 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2536063999998 AuxInfo=1/0/N:8,14,4,18,9,13,3,17,6,20,24,22,7,15,23,5,19,2,16,10,12,1,21,11,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38nC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHFF/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s1s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s16;s21;s11s22;s1s23;s3;s4;s6;s8;s9;s13;s14;s17;s18;s20;s22;s24;s5;s19;/rC:-2.1474,-.6191,0;-3.5553,-.6165,0;-4.3415,-1.8036,0;-5.7062,-1.7433,0;-6.3348,-.4801,0;-5.6399,.6879,0;-4.2188,.652,0;-3.4545,1.8412,0;-2.0749,1.8114,0;-1.4178,.5757,0;0,.1965,0;1.2751,.6668,0;1.8306,1.9946,0;3.1686,2.1571,0;4.1074,1.0364,0;3.6382,-.296,0;4.5642,-1.3428,0;5.9287,-1.0971,0;6.3618,.2204,0;5.4836,1.2842,0;2.1975,-.5158,0;1.4659,-1.6607,0;.0592,-1.2582,0;-1.198,-1.7588,0;-3.8485,-2.769,0;-6.3206,-2.6356,0;-6.1697,1.6338,0;-3.9761,2.7926,0;-1.5114,2.7376,0;1.1699,2.854,0;3.5937,3.1559,0;4.2109,-2.3679,0;6.6549,-1.9006,0;5.8715,2.2968,0;1.8352,-2.6764,0;-1.485,-2.8029,0;-7.6793,-.4579,0;7.6819,.4678,0; 0.9607395 0.0746668 0.0692823 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. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.24D-06 NBF= 452 156 NBsUse= 593 1.00D-06 EigRej= 9.71D-07 NBFU= 437 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 38 MxSgA2= 38. 1 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A")|(A")|(A") (A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 1 1 -1121.26442313714 -1121.26442314 1 1.117165195604e+03 -6.540970942919e+03 2.339010840481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420940416 LenY= 13420537826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 11801 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.46% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 6.36D+02 1.54D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 4.91D+01 7.91D-01. 114 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 1.93D+00 1.94D-01. 114 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 2.22D-02 1.42D-02. 114 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 1.54D-04 1.01D-03. 114 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 7.56D-07 8.02D-05. 113 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 2.70D-09 3.39D-06. 47 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 1.05D-11 1.86D-07. 3 vectors produced by pass 8 Test12= 4.40D-14 1.00D-09 XBig12= 4.09D-14 1.26D-08. 1 vectors produced by pass 9 Test12= 4.40D-14 1.00D-09 XBig12= 1.62D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 848 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 605.417 35.159 267.735 0.000 0.000 123.814 667.300 60.496 405.139 0.000 0.000 180.580 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT37287S 2024-11-26T10:14:39.000 -25.26052 -25.25604 -10.64114 -10.63606 -10.57977 -10.57664 -10.57426 -10.57063 -10.57058 -10.57018 -10.56978 -10.56747 -10.56570 -10.56568 -10.56470 -10.56464 -10.56459 -10.56427 -10.56305 -10.56292 -10.56005 -10.55839 -10.55834 -10.55794 -10.55487 -10.54868 -1.38193 -1.37702 -1.02538 -1.00448 -0.98733 -0.95345 -0.92945 -0.91117 -0.88288 -0.86997 -0.86162 -0.85693 -0.82107 -0.79303 -0.77048 -0.73729 -0.73461 -0.72922 -0.69794 -0.68505 -0.67146 -0.64064 -0.63774 -0.63146 -0.62167 -0.60380 -0.59310 -0.57630 -0.57600 -0.57170 -0.56874 -0.56302 -0.53819 -0.53218 -0.52830 -0.51740 -0.51465 -0.50705 -0.50323 -0.50034 -0.49255 -0.48520 -0.47998 -0.46865 -0.45977 -0.45106 -0.44920 -0.44481 -0.41959 -0.41258 -0.40762 -0.40620 -0.39604 -0.39525 -0.37538 -0.34114 -0.33588 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H F F 0.412511 0.670635 -0.419678 -0.790482 -0.606568 -0.273139 0.949216 -0.818446 -0.803826 0.652467 -0.090276 0.264607 -0.639017 -0.617111 0.675148 0.528068 -0.155669 -0.686640 -0.646666 -0.281435 0.434965 -0.330559 -0.005544 -0.312217 0.270329 0.270363 0.280392 0.262258 0.270155 0.273283 0.263437 0.272976 0.271695 0.281925 0.271067 0.280777 -0.191370 -0.187632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 38 C C C C C C C C C C C C C C C C C C C C C C C C F F 0.412511 0.670635 -0.149349 -0.520119 -0.606568 0.007253 0.949216 -0.556188 -0.533671 0.652467 -0.090276 0.264607 -0.365734 -0.353674 0.675148 0.528068 0.117307 -0.414945 -0.646666 0.000490 0.434965 -0.059492 -0.005544 -0.031440 -0.191370 -0.187632 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