Gaussian 16 GINC-SGE52 SINDYJUL Title Card Required ES64L-G16RevC.01 11-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 91 91 652 (5D, 7F) 6-311+G(d) 77 77 CS[SG(C26H12N2)] CS[SG(C26H12N2)] RM062X 6-311+G(d) FOpt #p m062x 6-311+g(d) opt freq 340.29159999999985 0 1 AuxInfo=1/0/N:3,20,35,26,2,18,33,28,6,23,11,14,39,37,5,22,8,25,13,9,17,32,30,10,16,31,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:40nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HC2N1C2N1/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s22;s37;s5;s39;/rC:4.2093,-2.4072,0;4.5673,-1.3839,0;5.9004,-1.1735,0;6.6081,-1.9936,0;6.3581,.2253,0;5.5386,1.2637,0;5.9115,2.2822,0;4.1098,1.0166,0;3.6571,-.2552,0;2.1061,-.4092,0;1.4135,-1.7456,0;1.7821,-2.7617,0;.1717,-1.2725,0;-1.283,-1.6703,0;-1.5683,-2.7149,0;-2.1715,-.6731,0;-3.6239,-.5722,0;-4.3549,-1.8244,0;-3.8669,-2.7923,0;-5.6972,-1.7656,0;-6.2988,-2.6665,0;-6.3601,-.476,0;-5.6267,.6849,0;-6.1312,1.6451,0;-4.1786,.6116,0;-3.4456,1.8338,0;-3.9675,2.785,0;-2.0672,1.8033,0;-1.5013,2.7275,0;-1.4149,.5639,0;-.1109,.2145,0;1.2728,.6456,0;1.8355,1.9819,0;1.1787,2.8441,0;3.1747,2.1391,0;3.603,3.1365,0;-7.7944,-.421,0;-8.9444,-.3857,0;7.77,.4853,0;8.9015,.693,0; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Mol3_P_R2_CN_Cs/Dinaphtho_pentalene_Mol2_CN_Prod.log chk=Dinaphtho_pentalene_Mol2_CN_Prod nproc=24 mem=50gb #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 39 40 1 12 12 1 12 12 1 12 12 12 12 1 12 12 1 12 12 12 1 12 1 12 12 1 12 12 1 12 1 12 12 12 12 1 12 1 12 14 12 14 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 14.0030740 1 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 1 0 0 1 0 0 1 0 1 0 0 0 0 1 0 1 0 2 0 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 R44 R45 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 39 2 3 9 4 5 6 39 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 37 24 25 26 27 28 29 30 31 32 33 34 35 36 38 40 1.084 1.3496 1.45 1.0832 1.4718 1.3229 1.4356 1.0846 1.45 1.35 1.461 1.5587 1.5052 1.3442 1.0808 1.3289 1.5081 1.5136 1.0828 1.3357 1.4559 1.45 1.45 1.3072 1.084 1.3435 1.0833 1.45 1.3731 1.4354 1.0846 1.45 1.4252 1.085 1.3787 1.0838 1.4006 1.35 1.4492 1.45 1.0838 1.3484 1.0855 1.1506 1.1504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 3 9 9 4 5 5 6 39 39 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 37 37 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 118.2548 121.8337 119.9114 121.8202 117.0901 121.0897 123.6019 118.5545 117.8436 121.6139 118.4657 119.9204 119.4078 119.9852 120.607 121.5231 123.2128 115.264 123.0633 122.6415 114.2952 132.6659 96.538 130.7962 143.849 121.6139 94.5371 120.573 116.4048 123.0222 135.674 106.8445 117.4814 116.3018 119.0811 124.6171 122.9645 117.7693 119.2662 121.2299 119.7101 119.0601 120.517 119.3973 120.0857 120.0029 119.3798 120.6173 118.0067 123.9409 118.0524 120.2943 119.6828 120.0229 120.2115 119.0282 120.7603 120.7855 106.4582 132.7563 115.7553 96.5464 147.6983 111.0065 118.8538 130.1396 119.8686 119.5274 120.6039 123.1061 116.9632 119.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 22 5 22 5 37 39 37 39 38 40 38 40 21 4 21 4 -1 -1 -2 -2 179.5676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9649 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 1 1 9 9 1 1 3 3 2 2 4 4 3 3 39 39 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 37 37 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 4 5 4 5 8 10 8 10 6 39 6 39 7 8 7 8 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 37 23 37 24 25 24 25 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 36 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 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 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 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 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 0.0 180.0 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 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 512 168 A' A" 484 168 A' A" 1068 680 2069.9995471648 40 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= 652 RedAO= T EigKep= 1.00D-06 NBF= 484 168 NBsUse= 636 1.00D-06 EigRej= 9.10D-07 NBFU= 468 168 Berny optimization. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01023 0.01107 0.01260 0.01430 0.01469 0.01590 0.01646 0.01689 0.01708 0.01715 0.01757 0.01805 0.01828 0.01894 0.01907 0.01937 0.01977 0.01996 0.02011 0.02034 0.02073 0.02075 0.02089 0.02096 0.02144 0.02162 0.02185 0.02200 0.02243 0.02277 0.02337 0.02367 0.02398 0.02492 0.02555 0.04970 0.04991 0.04993 0.05059 0.13075 0.15705 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16019 0.16043 0.16111 0.20456 0.21971 0.22361 0.22511 0.22743 0.22845 0.23582 0.23721 0.24060 0.24498 0.24592 0.24709 0.24823 0.24954 0.25000 0.25151 0.25228 0.27057 0.28899 0.30513 0.31729 0.32582 0.34438 0.35342 0.35403 0.35439 0.35445 0.35497 0.35519 0.35537 0.35544 0.35586 0.35606 0.35622 0.35690 0.35888 0.36058 0.36229 0.36569 0.36671 0.36752 0.37132 0.37686 0.38789 0.40069 0.40232 0.41168 0.42419 0.43502 0.47331 0.47701 0.48983 0.49814 0.51192 0.52869 0.53274 0.54489 0.57041 0.57390 0.57761 0.59870 1.34143 1.34276 -3.03473444e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.04843 2.57703 2.69045 2.04707 2.69185 2.59512 2.71239 2.04970 2.67670 2.70478 2.67391 2.65852 2.79467 2.65161 2.04618 2.56150 2.75997 2.74432 2.04250 2.57154 2.74854 2.82843 2.64305 2.67251 2.04852 2.61343 2.04696 2.64640 2.63134 2.71287 2.04960 2.63596 2.76086 2.05129 2.54812 2.04812 2.71766 2.57315 2.76806 2.64682 2.04802 2.60523 2.05035 2.17400 2.17435 2.08724 2.08402 2.11192 2.10983 2.09516 2.07820 2.10335 2.08418 2.09566 2.09414 2.10510 2.08395 2.07671 2.11306 2.09342 2.07414 2.15776 2.05129 2.26915 2.11596 1.89808 2.18020 1.88500 2.21798 2.48076 1.91115 1.89127 2.19913 1.86059 2.22346 2.28528 1.91037 2.08754 2.14424 2.05716 2.08178 2.08726 2.11228 2.08364 2.10653 2.08831 2.08835 2.09641 2.09385 2.09293 2.08665 2.10345 2.09309 2.08414 2.10490 2.09415 2.04127 2.14866 2.09325 2.10503 2.08620 2.09195 2.08191 1.87805 2.32323 1.88450 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2.76004 2.74433 2.04249 2.57155 2.74870 2.82828 2.64291 2.67254 2.04853 2.61353 2.04696 2.64633 2.63141 2.71286 2.04960 2.63592 2.76075 2.05130 2.54817 2.04811 2.71762 2.57317 2.76801 2.64674 2.04803 2.60531 2.05033 2.17400 2.17434 2.08728 2.08401 2.11189 2.10999 2.09512 2.07807 2.10341 2.08399 2.09579 2.09435 2.10507 2.08376 2.07671 2.11308 2.09340 2.07417 2.15773 2.05129 2.26910 2.11607 1.89802 2.18038 1.88503 2.21777 2.48080 1.91112 1.89127 2.19925 1.86050 2.22343 2.28525 1.91048 2.08746 2.14424 2.05713 2.08181 2.08731 2.11231 2.08356 2.10646 2.08828 2.08844 2.09638 2.09411 2.09270 2.08663 2.10350 2.09306 2.08409 2.10494 2.09415 2.04141 2.14864 2.09313 2.10489 2.08616 2.09214 2.08203 1.87802 2.32314 1.88450 1.87256 2.52612 1.85805 2.10812 2.31701 2.10768 2.07744 2.09807 2.12006 2.06836 2.09477 3.14091 3.13451 3.14159 3.14159 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 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 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 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 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 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 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000018 0.001292 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.516195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 39 2 3 9 4 5 6 39 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 37 24 25 26 27 28 29 30 31 32 33 34 35 36 38 40 1.084 1.3637 1.4237 1.0833 1.4245 1.3733 1.4353 1.0847 1.4164 1.4313 1.415 1.4068 1.4789 1.4032 1.0828 1.3555 1.4605 1.4522 1.0808 1.3608 1.4545 1.4967 1.3986 1.4142 1.084 1.383 1.0832 1.4004 1.3924 1.4356 1.0846 1.3949 1.461 1.0855 1.3484 1.0838 1.4381 1.3617 1.4648 1.4006 1.0838 1.3786 1.085 1.1504 1.1506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 3 9 9 4 5 5 6 39 39 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 37 37 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 119.5901 119.4057 121.0042 120.8845 120.0436 119.0719 120.5131 119.4146 120.0723 119.9854 120.6133 119.4013 118.9865 121.0694 119.9441 118.8394 123.6303 117.5303 130.0127 121.2353 108.752 124.9165 108.0024 127.0811 142.137 109.501 108.362 126.0008 106.6042 127.395 130.9368 109.456 119.6072 122.8561 117.8665 119.2775 119.5914 121.0246 119.384 120.695 119.6511 119.6539 120.1156 119.9686 119.9158 119.5563 120.5187 119.9249 119.4125 120.6018 119.9857 116.9562 123.1092 119.9346 120.6095 119.5306 119.8599 119.2847 107.6042 133.1111 107.9737 107.2863 144.74 106.4583 120.7984 132.7433 120.757 119.0231 120.2199 121.4688 118.5001 120.0311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 22 5 22 37 39 37 38 40 38 21 4 21 -1 -1 -2 179.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5471 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 1 1 9 9 1 1 3 3 2 2 4 4 3 3 39 39 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 37 37 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 4 5 4 5 8 10 8 10 6 39 6 39 7 8 7 8 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 37 23 37 24 25 24 25 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 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 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 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 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 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 0.0 180.0 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 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.29159999999985 AuxInfo=1/0/N:3,20,35,26,2,18,33,28,6,23,11,14,39,37,5,22,8,25,13,9,17,32,30,10,16,31,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:40nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HC2N1C2N1/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s22;s37;s5;s39;/rC:4.2093,-2.4072,0;4.5673,-1.3839,0;5.9004,-1.1735,0;6.6081,-1.9936,0;6.3581,.2253,0;5.5386,1.2637,0;5.9115,2.2822,0;4.1099,1.0166,0;3.6571,-.2552,0;2.1061,-.4092,0;1.4135,-1.7456,0;1.7821,-2.7617,0;.1717,-1.2725,0;-1.283,-1.6703,0;-1.5683,-2.7149,0;-2.1715,-.673,0;-3.6239,-.5721,0;-4.355,-1.8244,0;-3.8669,-2.7923,0;-5.6972,-1.7656,0;-6.2988,-2.6665,0;-6.36,-.476,0;-5.6267,.6849,0;-6.1312,1.6451,0;-4.1786,.6116,0;-3.4456,1.8338,0;-3.9675,2.785,0;-2.0672,1.8033,0;-1.5013,2.7275,0;-1.4149,.5639,0;-.1109,.2145,0;1.2728,.6456,0;1.8355,1.9819,0;1.1788,2.8441,0;3.1747,2.1391,0;3.603,3.1365,0;-7.7944,-.4211,0;-8.9444,-.3857,0;7.77,.4853,0;8.9015,.693,0; 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9.466345 8.604870 7.571548 7.938465 6.227032 5.252718 5.824995 3.906838 3.408786 3.535600 2.625330 1.400634 0.000000 5.989543 5.356421 6.139192 7.209703 5.819957 4.603419 4.755049 3.418231 3.933602 3.422245 4.506973 5.541449 4.287214 5.302675 6.356671 4.924152 5.970414 7.311943 7.660703 8.359586 9.374266 8.284001 7.139160 7.372502 5.866071 4.712749 5.120645 3.418908 2.682425 3.465219 2.952582 2.165382 1.083763 0.000000 4.630836 3.754177 4.232772 5.315777 3.718918 2.465188 2.692440 1.414975 2.464274 2.787943 4.245503 5.044051 4.678200 6.029855 6.947315 6.114890 7.400103 8.618254 8.733566 9.819399 10.756449 9.967132 8.948695 9.313209 7.599500 6.627298 7.168026 5.283117 4.733356 4.867292 3.819712 2.395004 1.378629 2.139904 0.000000 5.564554 4.611146 4.851244 5.912839 4.044580 2.676319 2.445700 2.155106 3.438011 3.872819 5.329182 6.124315 5.711223 7.023241 7.971801 6.996179 8.211041 9.481490 9.668098 10.630394 11.601068 10.672740 9.575104 9.838258 8.268796 7.171470 7.578886 5.858389 5.146673 5.660234 4.743586 3.383691 2.138936 2.467118 1.084996 0.000000 12.095900 12.353368 13.683626 14.443577 14.187997 13.426136 13.979815 12.009801 11.402728 10.003695 9.268237 9.841271 7.927906 6.682061 6.742558 5.685970 4.232297 3.718890 4.588546 2.455726 2.670620 1.435587 2.448204 2.660487 3.730530 4.920874 4.979652 6.155099 7.037663 6.523457 7.802170 9.213205 9.956825 9.572927 11.327600 11.994110 0.000000 13.242142 13.503793 14.833846 15.593355 15.331326 14.555769 15.092682 13.139911 12.549281 11.151429 10.416763 10.978985 9.077633 7.822578 7.848045 6.836368 5.382727 4.821435 5.630728 3.502099 3.479141 2.586017 3.495729 3.469661 4.832450 5.941560 5.873775 7.215848 8.052398 7.651883 8.941814 10.344599 11.055700 10.633294 12.430263 13.070694 1.150431 0.000000 4.587665 3.717110 2.469329 2.673048 1.435336 2.433415 2.651930 3.738305 4.245490 5.651240 6.730403 6.747158 7.897831 9.339896 9.887530 9.991027 11.430318 12.386066 12.152683 13.729404 14.499467 14.193191 13.383951 13.914850 11.990693 11.263798 11.939689 9.925072 9.548599 9.135347 7.817764 6.454844 6.143773 7.036721 4.898496 4.992064 15.616280 16.758332 0.000000 5.620413 4.813388 3.508808 3.469809 2.585931 3.486186 3.469296 4.844221 5.395955 6.801833 7.866659 7.843936 9.045503 10.485025 11.017472 11.141431 12.580103 13.535568 13.294110 14.879790 15.647103 15.340900 14.521669 15.038542 13.129383 12.379293 13.032457 11.036824 10.625850 10.274651 8.962510 7.588994 7.217069 8.067991 5.929838 5.900888 16.762878 17.904073 1.150615 0.000000 C26H12N2 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 0 0 340.29159999999985 AuxInfo=1/0/N:3,20,35,26,2,18,33,28,6,23,11,14,39,37,5,22,8,25,13,9,17,32,30,10,16,31,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:40nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HC2N1C2N1/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s22;s37;s5;s39;/rC:-3.8599,-2.7771,0;-4.3475,-1.8089,0;-5.7095,-1.7409,0;-6.3112,-2.6417,0;-6.3602,-.4738,0;-5.6264,.6869,0;-6.1308,1.6472,0;-4.2105,.6452,0;-3.5541,-.6267,0;-2.1473,-.6325,0;-1.2011,-1.769,0;-1.4869,-2.8134,0;.0577,-1.2661,0;1.461,-1.6708,0;1.8292,-2.687,0;2.196,-.5256,0;3.6354,-.3169,0;4.5549,-1.3709,0;4.1965,-2.3939,0;5.9165,-1.1289,0;6.6239,-1.9492,0;6.3857,.1906,0;5.4848,1.2524,0;5.8581,2.2708,0;4.1103,1.0152,0;3.1755,2.138,0;3.6043,3.1352,0;1.8362,1.9814,0;1.1798,2.8438,0;1.2775,.6562,0;0,.185,0;-1.4148,.5643,0;-2.0666,1.8041,0;-1.5002,2.728,0;-3.4449,1.8351,0;-3.9666,2.7864,0;7.7977,.4497,0;8.9294,.6564,0;-7.7945,-.4179,0;-8.9445,-.3822,0; 0.9594146 0.0614298 0.0577332 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= 633 633 633 633 633 MxSgAt= 40 MxSgA2= 40. 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= 652 RedAO= T EigKep= 1.01D-06 NBF= 484 168 NBsUse= 636 1.00D-06 EigRej= 8.55D-07 NBFU= 468 168 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= 635 635 635 635 635 MxSgAt= 40 MxSgA2= 40. 1 = 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 6.44850880e-01 -1.13115494e-01 -6.77748089e-32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1 6 6 1 6 6 1 6 6 6 6 1 6 6 1 6 6 6 1 6 1 6 6 1 6 6 1 6 1 6 6 6 6 1 6 1 6 7 6 7 -0.004924258 0.001620219 0.000000000 -0.016985398 0.008319350 0.000000000 0.008262395 0.032357299 0.000000000 0.001729068 0.002953495 0.000000000 0.036214084 -0.055463960 0.000000000 -0.053093092 0.024741931 0.000000000 -0.000227409 -0.000644402 0.000000000 0.018779661 0.062909922 0.000000000 -0.080731537 -0.054028382 0.000000000 0.121059521 -0.040840269 0.000000000 -0.006668224 0.046900394 0.000000000 0.001595550 0.003215794 0.000000000 -0.133781637 0.014900106 0.000000000 0.004416034 -0.072871545 0.000000000 -0.002865549 -0.002980913 0.000000000 -0.001323198 0.005685210 0.000000000 0.049041569 -0.120276882 0.000000000 0.012199107 0.027159329 0.000000000 0.004796906 0.004400721 0.000000000 -0.032369202 0.015036336 0.000000000 -0.001790918 0.000717798 0.000000000 0.006167077 -0.015774749 0.000000000 0.018379299 -0.005736123 0.000000000 0.001357378 0.000101782 0.000000000 -0.089980134 0.061727170 0.000000000 0.049952324 0.013600792 0.000000000 -0.001071263 -0.001852239 0.000000000 -0.036568936 0.031344863 0.000000000 0.000064388 -0.000089830 0.000000000 0.032807247 -0.004837951 0.000000000 0.071808345 -0.024160553 0.000000000 0.006649567 0.072238156 0.000000000 -0.015007932 -0.020364723 0.000000000 -0.000105849 -0.000101294 0.000000000 0.026593005 -0.005696912 0.000000000 0.000258394 0.000007300 0.000000000 -0.000106053 -0.000972953 0.000000000 0.000359862 0.000127972 0.000000000 0.004955601 -0.003484852 0.000000000 0.000154210 0.000112590 0.000000000 0.133781637 0.031000976 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -1107.26015410899 -1107.26016127205 -0.000007163063 -1107.26016143812 -0.000000166069 -1107.26016161434 -0.000000176224 -1107.26016163581 -0.000000021465 -1107.26016164503 -0.000000009216 -1107.26016164628 -0.000000001251 -1107.26016164661 -0.000000000338 -1107.26016164674 -0.000000000121 -1107.26016164676 -0.000000000021 -1107.26016164670 0.000000000055 -1107.26016164673 -0.000000000032 -1107.26016165 12 1.102949303874e+03 -6.706014346774e+03 2.426784952469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6709936558 LenY= 6709473478 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) PT27238.400S 2025-02-11T11:05:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 H C C H C C H C C C C H C C H C C C H C H C C H C C H C H C C C C H C H C N C N 0.269646 -0.496863 -1.253936 0.280369 1.287107 0.360827 0.295026 0.409470 0.802254 0.377029 -0.379573 0.299880 -0.103769 -0.583621 0.259881 0.479882 0.898165 -0.563594 0.286703 -1.120517 0.280244 1.312161 0.170442 0.296003 0.714351 -0.965956 0.281384 -0.738060 0.281648 0.521567 -0.099711 0.637305 -1.004963 0.271819 -1.031749 0.261620 -1.263206 -0.203634 -1.313637 -0.211994 0.00000 -14.76178 -14.75783 -10.60676 -10.60178 -10.59684 -10.59335 -10.59144 -10.58980 -10.58837 -10.58808 -10.58787 -10.58651 -10.58589 -10.58521 -10.58441 -10.58419 -10.58369 -10.58105 -10.58038 -10.58009 -10.57913 -10.57833 -10.57757 -10.57728 -10.57587 -10.57518 -10.56940 -10.56225 -1.04279 -1.03461 -1.03002 -1.01764 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0.16141 0.16165 0.16571 0.16725 0.16936 0.17149 0.17367 0.17888 0.18075 0.18172 0.18471 0.18696 0.19406 0.19706 0.19877 0.20146 0.20254 0.20292 0.20326 0.20688 0.21340 0.21485 0.21824 0.21867 0.22603 0.22635 0.23111 0.23268 0.23528 0.24342 0.24480 0.24681 0.24768 0.24888 0.25282 0.25431 0.25565 0.25846 0.25868 0.26211 0.26556 0.27076 0.27137 0.27446 0.27561 0.27981 0.28016 0.28172 0.28583 0.28971 0.29099 0.29118 0.29491 0.29863 0.30001 0.30109 0.30598 0.30637 0.31322 0.31521 0.31742 0.31866 0.32588 0.32633 0.33125 0.34039 0.34500 0.34769 0.35243 0.35727 0.35889 0.36473 0.36968 0.37470 0.38145 0.38786 0.39240 0.40677 0.41027 0.42022 0.42316 0.43383 0.44730 0.45276 0.46125 0.46973 0.47807 0.48154 0.49468 0.49816 0.50120 0.51629 0.51916 0.52631 0.52659 0.52978 0.53758 0.54318 0.55058 0.55198 0.55850 0.56163 0.56791 0.56986 0.57093 0.57824 0.58007 0.58525 0.58933 0.59389 0.60135 0.60676 0.60872 0.61062 0.61322 0.61833 0.62189 0.62921 0.63632 0.63774 0.64083 0.64220 0.64969 0.65015 0.65226 0.65535 0.66035 0.66344 0.66633 0.67242 0.67504 0.67928 0.67936 0.69444 0.69458 0.69549 0.71426 0.71662 0.71874 0.71879 0.72217 0.72667 0.72691 0.72781 0.73299 0.73563 0.74006 0.75134 0.76147 0.76821 0.77373 0.77758 0.77820 0.78334 0.78875 0.79487 0.79680 0.80608 0.81352 0.82715 0.82848 0.83798 0.84420 0.84947 0.85930 0.87377 0.87940 0.89054 0.90050 0.90067 0.90153 0.91121 0.91519 0.92454 0.92784 0.93169 0.93625 0.93911 0.94601 0.95190 0.95218 0.95427 0.95799 0.95822 0.96801 0.96939 0.97857 0.98145 0.98440 0.99487 1.00156 1.00495 1.00790 1.01415 1.01800 1.02196 1.02313 1.02998 1.03844 1.04128 1.04340 1.06203 1.06962 1.07585 1.08562 1.09377 1.10243 1.10497 1.10619 1.12590 1.12846 1.13023 1.13396 1.13851 1.14242 1.15336 1.15714 1.16268 1.16728 1.17236 1.17664 1.19360 1.19640 1.20349 1.20991 1.21561 1.21887 1.22575 1.23487 1.23802 1.24151 1.26388 1.28118 1.28512 1.30845 1.33219 1.33559 1.33937 1.35687 1.36419 1.36837 1.38314 1.39789 1.40475 1.41969 1.43019 1.44088 1.44389 1.48918 1.50134 1.50892 1.50956 1.51786 1.52752 1.54090 1.55883 1.56667 1.57348 1.57942 1.60106 1.61066 1.61415 1.61903 1.62846 1.62888 1.65266 1.65488 1.65917 1.66925 1.68630 1.69219 1.69492 1.69887 1.72063 1.73293 1.74051 1.74075 1.74859 1.76007 1.78467 1.78626 1.79082 1.80431 1.80992 1.84410 1.84534 1.86254 1.86821 1.86946 1.87856 1.88183 1.89840 1.90513 1.91295 1.91996 1.93028 1.93758 1.93807 1.94431 1.94879 1.95665 1.95734 1.96286 1.98378 1.99496 2.00039 2.00479 2.01473 2.04096 2.05065 2.06685 2.07118 2.07248 2.08926 2.10040 2.10579 2.12530 2.12929 2.13991 2.14209 2.14250 2.19700 2.20514 2.21663 2.22152 2.23542 2.26035 2.27536 2.27849 2.32387 2.33677 2.35160 2.35369 2.36814 2.37692 2.38271 2.39082 2.39159 2.40161 2.40668 2.41901 2.42221 2.43659 2.44789 2.46249 2.48347 2.49239 2.51872 2.56110 2.56767 2.60935 2.62403 2.63767 2.63939 2.63957 2.64320 2.66369 2.69032 2.70394 2.71496 2.72200 2.73737 2.74985 2.75815 2.76657 2.78319 2.78952 2.79701 2.81563 2.84290 2.84761 2.84866 2.87064 2.87285 2.88301 2.91378 2.91739 2.91892 2.93197 2.93669 2.94718 2.98011 2.98865 3.01679 3.02023 3.02245 3.02503 3.03516 3.04054 3.05013 3.05948 3.06091 3.07979 3.09562 3.10458 3.10719 3.10724 3.11264 3.12346 3.14709 3.19010 3.22843 3.25015 3.25252 3.25797 3.26791 3.27089 3.28888 3.31277 3.32779 3.34496 3.34688 3.35164 3.36607 3.38753 3.39744 3.39875 3.41009 3.41467 3.42734 3.45182 3.45759 3.46880 3.49092 3.50434 3.51479 3.53398 3.54630 3.57582 3.58606 3.61381 3.63650 3.68222 3.71401 3.75215 3.83021 3.85251 3.88347 3.89698 3.98531 3.99276 4.03159 4.05996 4.06376 4.09584 4.10941 4.11933 4.12375 4.13992 4.27351 4.47292 4.60113 4.65182 4.67541 4.69586 4.70379 4.75330 4.78193 4.79873 4.82774 23.33388 23.45481 23.62399 23.70652 23.74292 23.81379 23.87230 23.88271 23.91950 23.95857 23.97848 24.02671 24.06490 24.07627 24.10917 24.11722 24.13910 24.17569 24.18123 24.18714 24.19607 24.22921 24.24610 24.29496 24.52577 24.52917 35.98258 35.98689 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 H C C H C C H C C C C H C C H C C C H C H C C H C C H C H C C C C H C H C N C N 0.272421 -0.760061 -1.061131 0.279167 1.254374 0.244119 0.292748 0.485607 0.902197 0.585038 -0.486806 0.288321 -0.003218 -0.364608 0.279315 0.435709 0.791344 -0.194583 0.277509 -1.364167 0.283192 1.400256 0.194928 0.292902 0.274092 -0.831459 0.270370 -0.779463 0.277763 0.281790 -0.136280 0.667381 -0.929784 0.276330 -0.914396 0.271185 -1.314400 -0.203196 -1.326967 -0.207540 0.00000 1-A'. 2.96048844e-01 -2.67029438e-01 3.33980598e-31 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7525 -0.6787 0.0000 1.0134 -276.5717 -132.0601 -168.5378 -8.8470 0.0000 0.0000 -84.1819 60.3298 23.8521 -8.8470 0.0000 0.0000 43.3157 -2.8255 0.0000 -4.3082 -51.5884 0.0000 0.7519 0.0612 0.0000 0.0000 -36428.4241 -1488.0697 -192.4420 -1504.4547 0.0000 -470.6484 0.0000 0.0000 0.0000 -3526.6543 -3862.6177 -352.8992 0.0000 0.0000 -179.9780 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CS [SG(C26H12N2)] -0.2658609 -0.2970987 0. -0.000002411 0.000010703 0.000000000 0.000077070 -0.000049635 0.000000000 -0.000047981 -0.000045706 0.000000000 0.000017703 0.000015550 0.000000000 -0.000099711 0.000126235 0.000000000 0.000135590 -0.000068271 0.000000000 -0.000027167 0.000007482 0.000000000 -0.000110307 -0.000115264 0.000000000 0.000065474 0.000172389 0.000000000 0.000009698 0.000068401 0.000000000 -0.000030777 0.000005626 0.000000000 -0.000021900 -0.000012715 0.000000000 -0.000004094 -0.000011709 0.000000000 -0.000025900 -0.000056345 0.000000000 -0.000004682 0.000005799 0.000000000 0.000124404 0.000014177 0.000000000 -0.000102049 -0.000023562 0.000000000 0.000062234 0.000047681 0.000000000 0.000001591 -0.000004533 0.000000000 -0.000038185 0.000015379 0.000000000 0.000005154 -0.000002073 0.000000000 -0.000000942 -0.000065703 0.000000000 -0.000004821 -0.000002574 0.000000000 0.000005045 0.000003294 0.000000000 0.000027060 0.000011020 0.000000000 -0.000044805 -0.000013297 0.000000000 0.000012718 0.000007550 0.000000000 0.000049688 0.000016669 0.000000000 -0.000017955 0.000007991 0.000000000 -0.000067346 -0.000034134 0.000000000 0.000048494 -0.000012565 0.000000000 -0.000061426 0.000029422 0.000000000 -0.000008602 -0.000052589 0.000000000 0.000004835 0.000010601 0.000000000 0.000055302 0.000001966 0.000000000 -0.000018752 0.000002452 0.000000000 -0.000004457 0.000031854 0.000000000 0.000006119 -0.000001323 0.000000000 0.000049511 -0.000057605 0.000000000 -0.000013419 0.000017359 0.000000000 340.29159999999985 AuxInfo=1/0/N:3,20,35,26,2,18,33,28,6,23,11,14,39,37,5,22,8,25,13,9,17,32,30,10,16,31,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:40nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HC2N1C2N1/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s22;s37;s5;s39;/rC:4.1268,-2.3457,0;4.5083,-1.3311,0;5.8552,-1.1181,0;6.5497,-1.9495,0;6.3671,.2113,0;5.5135,1.2871,0;5.9125,2.2957,0;4.1102,1.0945,0;3.5933,-.2403,0;2.1951,-.3961,0;1.3756,-1.6271,0;1.7712,-2.635,0;.0704,-1.2614,0;-1.2818,-1.8136,0;-1.5394,-2.8633,0;-2.1348,-.7533,0;-3.5882,-.6995,0;-4.39,-1.8455,0;-3.9244,-2.8245,0;-5.7697,-1.7502,0;-6.3855,-2.6413,0;-6.3769,-.4883,0;-5.5946,.6635,0;-6.0744,1.6362,0;-4.2025,.5744,0;-3.3929,1.7905,0;-3.9257,2.7363,0;-2.0446,1.7777,0;-1.4839,2.7053,0;-1.3476,.5198,0;-.0272,.1875,0;1.3391,.7157,0;1.8549,2.0179,0;1.1931,2.8762,0;3.222,2.1959,0;3.6392,3.1974,0;-7.8085,-.3814,0;-8.9558,-.2966,0;7.7872,.4199,0;8.9268,.5781,0; Gaussian 16 GINC-SGE52 SINDYJUL Title Card Required ES64L-G16RevC.01 77 CS[SG(C26H12N2)] 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 0 0 340.29159999999985 AuxInfo=1/0/N:3,20,35,26,2,18,33,28,6,23,11,14,39,37,5,22,8,25,13,9,17,32,30,10,16,31,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:40nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HC2N1C2N1/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s22;s37;s5;s39;/rC:4.1268,-2.3457,0;4.5083,-1.3311,0;5.8552,-1.1181,0;6.5497,-1.9495,0;6.3671,.2113,0;5.5135,1.2871,0;5.9125,2.2957,0;4.1102,1.0945,0;3.5933,-.2403,0;2.1951,-.3961,0;1.3756,-1.6271,0;1.7712,-2.635,0;.0704,-1.2614,0;-1.2818,-1.8136,0;-1.5394,-2.8633,0;-2.1347,-.7533,0;-3.5882,-.6995,0;-4.39,-1.8455,0;-3.9244,-2.8245,0;-5.7697,-1.7502,0;-6.3855,-2.6413,0;-6.3769,-.4883,0;-5.5946,.6635,0;-6.0744,1.6362,0;-4.2025,.5744,0;-3.3929,1.7905,0;-3.9257,2.7363,0;-2.0446,1.7777,0;-1.4839,2.7053,0;-1.3476,.5198,0;-.0272,.1875,0;1.3391,.7157,0;1.8549,2.0179,0;1.1931,2.8762,0;3.222,2.1959,0;3.6392,3.1974,0;-7.8085,-.3814,0;-8.9558,-.2966,0;7.7872,.4199,0;8.9268,.5781,0; 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 39 40 1 12 12 1 12 12 1 12 12 12 12 1 12 12 1 12 12 12 1 12 1 12 12 1 12 12 1 12 1 12 12 12 12 1 12 1 12 14 12 14 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 14.0030740 1 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 1 0 0 1 0 0 1 0 1 0 0 0 0 1 0 1 0 2 0 2 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 4.5500000 3.6000000 4.5500000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Mol3_P_R2_CN_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 R44 R45 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 39 2 3 9 4 5 6 39 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 37 24 25 26 27 28 29 30 31 32 33 34 35 36 38 40 1.084 1.3637 1.4237 1.0833 1.4245 1.3733 1.4353 1.0847 1.4164 1.4313 1.415 1.4068 1.4789 1.4032 1.0828 1.3555 1.4605 1.4522 1.0808 1.3608 1.4545 1.4967 1.3986 1.4142 1.084 1.383 1.0832 1.4004 1.3924 1.4356 1.0846 1.3949 1.461 1.0855 1.3484 1.0838 1.4381 1.3617 1.4648 1.4006 1.0838 1.3786 1.085 1.1504 1.1506 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 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 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 3 9 9 4 5 5 6 39 39 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 37 37 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 119.5901 119.4057 121.0042 120.8845 120.0436 119.0719 120.5131 119.4146 120.0723 119.9854 120.6133 119.4013 118.9865 121.0694 119.9441 118.8394 123.6303 117.5303 130.0127 121.2353 108.752 124.9165 108.0024 127.0811 142.137 109.501 108.362 126.0008 106.6042 127.395 130.9368 109.456 119.6072 122.8561 117.8665 119.2775 119.5914 121.0246 119.384 120.695 119.6511 119.6539 120.1156 119.9686 119.9158 119.5563 120.5187 119.9249 119.4125 120.6018 119.9857 116.9562 123.1092 119.9346 120.6095 119.5306 119.8599 119.2847 107.6042 133.1111 107.9737 107.2863 144.74 106.4583 120.7984 132.7433 120.757 119.0231 120.2199 121.4688 118.5001 120.0311 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 A73 A74 A75 A76 22 5 22 5 37 39 37 39 38 40 38 40 21 4 21 4 -1 -1 -2 -2 179.9585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5471 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 1 1 9 9 1 1 3 3 2 2 4 4 3 3 39 39 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 37 37 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 4 5 4 5 8 10 8 10 6 39 6 39 7 8 7 8 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 37 23 37 24 25 24 25 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 36 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 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 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 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 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 0.0 180.0 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 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 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. 0.00270 0.00766 0.00941 0.01029 0.01232 0.01283 0.01373 0.01457 0.01484 0.01548 0.01607 0.01696 0.01726 0.01783 0.01848 0.01917 0.01955 0.02081 0.02119 0.02191 0.02205 0.02230 0.02325 0.02351 0.02455 0.02480 0.02567 0.02589 0.02659 0.02764 0.02795 0.02828 0.02853 0.03081 0.03603 0.06309 0.06530 0.07835 0.07922 0.09983 0.10257 0.11027 0.11289 0.11562 0.11596 0.11904 0.11966 0.12212 0.12286 0.12554 0.12643 0.14683 0.15739 0.15996 0.16350 0.16900 0.17708 0.17887 0.18478 0.18644 0.19098 0.19149 0.19296 0.19495 0.19786 0.19853 0.19917 0.20549 0.21485 0.23016 0.24545 0.25297 0.26410 0.28200 0.28967 0.30900 0.31637 0.33062 0.34059 0.35127 0.35782 0.36332 0.36384 0.36415 0.36513 0.36580 0.36651 0.36681 0.36764 0.36827 0.37008 0.37217 0.37251 0.37378 0.37723 0.38244 0.40775 0.40998 0.42166 0.42992 0.43726 0.44603 0.45647 0.46439 0.48023 0.50620 0.51178 0.51938 0.52010 0.53411 0.54133 0.55774 1.29854 1.30020 Angle between quadratic step and forces= 25.58 degrees. 1 2 0.00016678 0.00000003 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 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.04843 2.57703 2.69045 2.04707 2.69185 2.59512 2.71239 2.04970 2.67670 2.70478 2.67391 2.65852 2.79467 2.65161 2.04618 2.56150 2.75997 2.74432 2.04250 2.57154 2.74854 2.82843 2.64305 2.67251 2.04852 2.61343 2.04696 2.64640 2.63134 2.71287 2.04960 2.63596 2.76086 2.05129 2.54812 2.04812 2.71766 2.57315 2.76806 2.64682 2.04802 2.60523 2.05035 2.17400 2.17435 2.08724 2.08402 2.11192 2.10983 2.09516 2.07820 2.10335 2.08418 2.09566 2.09414 2.10510 2.08395 2.07671 2.11306 2.09342 2.07414 2.15776 2.05129 2.26915 2.11596 1.89808 2.18020 1.88500 2.21798 2.48076 1.91115 1.89127 2.19913 1.86059 2.22346 2.28528 1.91037 2.08754 2.14424 2.05716 2.08178 2.08726 2.11228 2.08364 2.10653 2.08831 2.08835 2.09641 2.09385 2.09293 2.08665 2.10345 2.09309 2.08414 2.10490 2.09415 2.04127 2.14866 2.09325 2.10503 2.08620 2.09195 2.08191 1.87805 2.32323 1.88450 1.87250 2.52619 1.85805 2.10833 2.31681 2.10761 2.07734 2.09823 2.12003 2.06822 2.09494 3.14087 3.13369 3.14159 3.14159 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 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 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 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 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 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 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 -0.00001 -0.00004 0.00006 0.00000 0.00001 -0.00008 0.00003 0.00000 0.00006 -0.00012 -0.00001 0.00005 0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00005 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00004 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 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0.00000 0.00018 -0.00028 0.00010 -0.00001 0.00026 -0.00041 -0.00006 0.00009 0.00021 0.00002 0.00002 -0.00005 0.00009 0.00001 -0.00002 0.00000 0.00023 -0.00015 -0.00016 0.00000 0.00001 0.00012 -0.00001 -0.00010 0.00006 0.00001 0.00000 -0.00003 -0.00005 0.00000 0.00004 -0.00001 0.00002 0.00002 -0.00005 -0.00006 0.00002 0.00009 -0.00002 -0.00001 -0.00001 0.00015 -0.00006 -0.00009 0.00025 -0.00002 -0.00023 0.00008 -0.00032 0.00025 0.00032 -0.00008 -0.00024 0.00003 -0.00003 0.00000 0.00007 -0.00011 0.00004 -0.00002 0.00011 -0.00009 0.00020 0.00006 -0.00026 0.00003 -0.00008 0.00004 0.00013 -0.00014 0.00001 -0.00002 0.00015 -0.00013 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00006 -0.00004 -0.00006 0.00010 -0.00001 0.00031 -0.00030 0.00001 0.00006 -0.00007 -0.00008 0.00007 0.00000 0.00014 -0.00004 -0.00010 -0.00012 -0.00005 0.00017 0.00016 -0.00003 -0.00013 -0.00002 0.00009 -0.00007 0.00001 -0.00023 0.00023 0.00008 0.00010 -0.00018 -0.00001 0.00020 -0.00018 0.00012 0.00034 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 0.00000 0.00000 -0.00003 -0.00016 0.00025 0.00000 0.00018 -0.00028 0.00010 -0.00001 0.00026 -0.00041 -0.00006 0.00009 0.00021 0.00002 0.00002 -0.00005 0.00009 0.00001 -0.00002 0.00000 0.00023 -0.00015 -0.00016 0.00000 0.00001 0.00012 -0.00001 -0.00010 0.00006 0.00001 0.00000 -0.00003 -0.00005 0.00000 0.00004 -0.00001 0.00002 0.00002 -0.00005 -0.00006 0.00002 0.00009 -0.00002 -0.00001 -0.00001 0.00015 -0.00006 -0.00009 0.00025 -0.00002 -0.00023 0.00008 -0.00032 0.00025 0.00032 -0.00008 -0.00024 0.00003 -0.00003 0.00000 0.00007 -0.00011 0.00004 -0.00002 0.00011 -0.00009 0.00020 0.00006 -0.00026 0.00003 -0.00008 0.00004 0.00013 -0.00014 0.00001 -0.00002 0.00015 -0.00013 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00006 -0.00004 -0.00006 0.00010 -0.00001 0.00031 -0.00030 0.00001 0.00006 -0.00007 -0.00008 0.00007 0.00000 0.00014 -0.00004 -0.00010 -0.00012 -0.00005 0.00017 0.00016 -0.00003 -0.00013 -0.00002 0.00009 -0.00007 0.00001 -0.00023 0.00023 0.00008 0.00010 -0.00018 -0.00001 0.00020 -0.00018 0.00012 0.00034 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 0.00000 0.00000 2.04840 2.57687 2.69070 2.04707 2.69203 2.59484 2.71249 2.04969 2.67695 2.70438 2.67385 2.65860 2.79488 2.65163 2.04620 2.56144 2.76006 2.74434 2.04248 2.57154 2.74877 2.82828 2.64290 2.67251 2.04853 2.61355 2.04695 2.64631 2.63141 2.71287 2.04960 2.63593 2.76081 2.05129 2.54815 2.04811 2.71768 2.57317 2.76801 2.64675 2.04804 2.60532 2.05033 2.17399 2.17434 2.08739 2.08396 2.11184 2.11008 2.09514 2.07797 2.10343 2.08385 2.09591 2.09446 2.10502 2.08370 2.07674 2.11303 2.09342 2.07421 2.15765 2.05133 2.26913 2.11606 1.89799 2.18040 1.88506 2.21772 2.48079 1.91108 1.89131 2.19926 1.86045 2.22347 2.28526 1.91052 2.08741 2.14422 2.05715 2.08182 2.08727 2.11233 2.08359 2.10649 2.08824 2.08845 2.09640 2.09416 2.09263 2.08666 2.10351 2.09302 2.08406 2.10497 2.09415 2.04141 2.14862 2.09315 2.10491 2.08615 2.09212 2.08207 1.87802 2.32310 1.88448 1.87259 2.52612 1.85806 2.10810 2.31703 2.10769 2.07745 2.09805 2.12002 2.06841 2.09475 3.14098 3.13403 3.14159 3.14159 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 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 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 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 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 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 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000018 0.001663 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.841120e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 5 5 6 6 8 8 9 10 10 11 11 13 13 14 14 16 16 17 17 18 18 20 20 22 22 23 23 25 26 26 28 28 30 31 32 33 33 35 37 39 2 3 9 4 5 6 39 7 8 9 35 10 11 32 12 13 14 31 15 16 17 30 18 25 19 20 21 22 23 37 24 25 26 27 28 29 30 31 32 33 34 35 36 38 40 1.084 1.3637 1.4237 1.0833 1.4245 1.3733 1.4353 1.0847 1.4164 1.4313 1.415 1.4068 1.4789 1.4032 1.0828 1.3555 1.4605 1.4522 1.0808 1.3608 1.4545 1.4967 1.3986 1.4142 1.084 1.383 1.0832 1.4004 1.3924 1.4356 1.0846 1.3949 1.461 1.0855 1.3484 1.0838 1.4381 1.3617 1.4648 1.4006 1.0838 1.3786 1.085 1.1504 1.1506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 4 3 3 6 5 5 7 6 6 9 2 2 8 9 9 11 10 10 12 11 11 14 13 13 15 14 14 17 16 16 18 17 17 19 18 18 21 20 20 23 22 22 24 17 17 23 25 25 27 26 26 29 16 16 28 13 13 30 10 10 31 32 32 34 8 8 33 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 3 9 9 4 5 5 6 39 39 7 8 8 9 35 35 8 10 10 11 32 32 12 13 13 14 31 31 15 16 16 17 30 30 18 25 25 19 20 20 21 22 22 23 37 37 24 25 25 23 26 26 27 28 28 29 30 30 28 31 31 30 32 32 31 33 33 34 35 35 33 36 36 119.5901 119.4057 121.0042 120.8845 120.0436 119.0719 120.5131 119.4146 120.0723 119.9854 120.6133 119.4013 118.9865 121.0694 119.9441 118.8394 123.6303 117.5303 130.0127 121.2353 108.752 124.9165 108.0024 127.0811 142.137 109.501 108.362 126.0008 106.6042 127.395 130.9368 109.456 119.6072 122.8561 117.8665 119.2775 119.5914 121.0246 119.384 120.695 119.6511 119.6539 120.1156 119.9686 119.9158 119.5563 120.5187 119.9249 119.4125 120.6018 119.9857 116.9562 123.1092 119.9346 120.6095 119.5306 119.8599 119.2847 107.6042 133.1111 107.9737 107.2863 144.74 106.4583 120.7984 132.7433 120.757 119.0231 120.2199 121.4688 118.5001 120.0311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 22 5 22 37 39 37 38 40 38 21 4 21 -1 -1 -2 179.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5471 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 1 1 9 9 1 1 3 3 2 2 4 4 3 3 39 39 5 5 7 7 6 6 35 35 6 6 9 9 2 2 8 8 9 9 32 32 9 9 11 11 10 10 12 12 11 11 31 31 11 11 14 14 13 13 15 15 14 14 30 30 14 14 17 17 16 16 25 25 16 16 18 18 17 17 19 19 18 18 21 21 20 20 37 37 22 22 24 24 17 17 23 23 25 25 27 27 26 26 29 29 16 16 28 28 13 13 30 30 10 10 31 31 32 32 34 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 3 3 3 3 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 35 35 35 35 10 10 10 10 11 11 11 11 32 32 32 32 13 13 13 13 14 14 14 14 31 31 31 31 16 16 16 16 17 17 17 17 30 30 30 30 18 18 18 18 25 25 25 25 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 4 5 4 5 8 10 8 10 6 39 6 39 7 8 7 8 9 35 9 35 2 10 2 10 33 36 33 36 11 32 11 32 12 13 12 13 31 33 31 33 14 31 14 31 15 16 15 16 30 32 30 32 17 30 17 30 18 25 18 25 28 31 28 31 19 20 19 20 23 26 23 26 21 22 21 22 23 37 23 37 24 25 24 25 17 26 17 26 27 28 27 28 29 30 29 30 16 31 16 31 13 32 13 32 10 33 10 33 34 35 34 35 8 36 8 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 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 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 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 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 0.0 180.0 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 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 512 168 A' A" 484 168 A' A" 652 1068 680 91 91 2069.0199287848 40 40 40 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 1.083984 0.000000 2.120046 1.363706 0.000000 2.455051 2.133009 1.083262 0.000000 3.399545 2.415348 1.424465 2.168441 0.000000 3.888443 2.804479 2.429288 3.398349 1.373278 0.000000 4.973038 3.889094 3.414202 4.292668 2.133365 1.084656 0.000000 3.440191 2.457951 2.817853 3.900807 2.423497 1.416446 2.165934 0.000000 2.171981 1.423725 2.426287 3.414884 2.810268 2.453551 3.436530 1.431310 0.000000 2.744503 2.494942 3.730627 4.623297 4.215905 3.720836 4.589621 2.426779 1.406827 0.000000 2.843497 3.146629 4.508472 5.184098 5.319250 5.061108 5.997671 3.858122 2.615648 1.478876 0.000000 2.373287 3.031805 4.356658 4.827378 5.405863 5.421049 6.439135 4.402284 3.009158 2.278737 1.082792 0.000000 4.198839 4.438446 5.786647 6.515723 6.466629 6.010219 6.839884 4.676608 3.667959 2.294229 1.355486 2.186247 0.000000 5.434674 5.810100 7.170809 7.832603 7.912303 7.469252 8.285158 6.126182 5.122658 3.754743 2.663892 3.161564 1.460514 0.000000 5.689758 6.238718 7.597762 8.140485 8.483191 8.183426 9.063422 6.897932 5.764077 4.475885 3.166246 3.318443 2.270927 1.080846 0.000000 6.460862 6.668094 7.998309 8.766404 8.556356 7.915742 8.605526 6.512590 5.750986 4.344596 3.617470 4.335615 2.262908 1.360802 2.192369 0.000000 7.888695 8.121080 9.452727 10.214650 9.996854 9.315999 9.961694 7.904692 7.196192 5.791307 5.049748 5.698240 3.701492 2.561433 2.979894 1.454464 0.000000 8.531450 8.913103 10.271007 10.940133 10.951907 10.387113 11.103659 8.994262 8.143074 6.742741 5.769708 6.211574 4.498422 3.108378 3.026845 2.505791 1.398644 0.000000 8.065470 8.563938 9.927445 10.510598 10.729916 10.294660 11.089743 8.939466 7.949523 6.583804 5.433616 5.698814 4.289717 2.829443 2.385393 2.737314 2.151449 1.084030 0.000000 9.914355 10.286467 11.642069 12.320931 12.294200 11.684814 12.362962 10.281247 9.483935 8.079082 7.146313 7.592609 5.860440 4.488342 4.374271 3.769134 2.421299 1.382969 2.135158 0.000000 10.516430 10.972257 12.335128 12.953628 13.067691 12.530688 13.251985 11.140721 10.263587 8.869498 7.827059 8.156694 6.601664 5.170402 4.851185 4.651163 3.405202 2.148332 2.467835 1.083204 0.000000 10.666701 10.917786 12.248382 13.008926 12.763196 12.022266 12.600874 10.605932 9.973337 8.572578 7.835737 8.426209 6.493501 5.264714 5.389116 4.250463 2.796711 2.406251 3.387107 1.400417 2.153029 0.000000 10.176477 10.297857 11.587593 12.422171 11.970184 11.125568 11.622285 9.714356 9.232227 7.861452 7.336923 8.070665 5.983073 4.973582 5.374309 3.738696 2.425559 2.783251 3.867276 2.420101 3.398200 1.392446 0.000000 10.950834 10.990823 12.243488 13.123446 12.522825 11.593194 12.005094 10.199047 9.848160 8.515632 8.133405 8.932968 6.793747 5.905151 6.388450 4.607700 3.411275 3.867808 4.951819 3.400123 4.288853 2.145976 1.084601 0.000000 8.826357 8.916766 10.199173 11.044433 10.575836 9.742153 10.260495 8.329013 7.838290 6.470858 5.996838 6.781299 4.650578 3.772685 4.348536 2.457318 1.414234 2.427120 3.410210 2.803470 3.886622 2.420188 1.394890 2.152102 0.000000 8.582226 8.495478 9.694765 10.622742 9.886938 8.920661 9.319180 7.535373 7.275409 6.000646 5.866775 6.801028 4.616153 4.176897 5.009330 2.837951 2.497636 3.770245 4.645510 4.264439 5.347564 3.754642 2.473304 2.685925 1.460986 0.000000 9.522019 9.363471 10.512953 11.475578 10.597928 9.549784 9.848079 8.201902 8.086708 6.875759 6.866055 7.829798 5.652447 5.262270 6.086829 3.922318 3.452299 4.605264 5.560780 4.850655 5.913486 4.050526 2.661097 2.413970 2.179584 1.085496 0.000000 7.422177 7.252895 8.413851 9.367666 8.556266 7.574009 7.973972 6.192622 5.988168 4.764533 4.826040 5.833780 3.702651 3.671429 4.668423 2.532633 2.918797 4.316104 4.971354 5.130541 6.194461 4.889198 3.720722 4.032319 2.470800 1.348406 2.111231 0.000000 7.549321 7.224821 8.275319 9.284653 8.237584 7.139690 7.407790 5.821429 5.869772 4.811835 5.190978 6.254175 4.260340 4.523352 5.568806 3.519258 4.002542 5.399511 6.044367 6.182129 7.253361 5.842999 4.589778 4.713344 3.454222 2.116867 2.441956 1.083817 0.000000 6.179030 6.141435 7.386742 8.274330 7.720870 6.903922 7.474228 5.488035 4.999061 3.659245 3.467729 4.436231 2.276723 2.334275 3.388472 1.496742 2.550835 3.853618 4.221853 4.970614 5.947461 5.129339 4.249365 4.856848 2.855418 2.407904 3.399879 1.438125 2.189731 0.000000 4.865435 4.782893 6.025530 6.915283 6.394258 5.648711 6.302718 4.235609 3.645641 2.297641 2.293595 3.346784 1.452234 2.361864 3.405012 2.308050 3.669872 4.813257 4.925558 6.060621 6.959211 6.385658 5.587738 6.218386 4.193269 3.728015 4.657758 2.568824 2.908813 1.361650 0.000000 4.140469 3.772648 4.874241 5.852617 5.053206 4.213333 4.838663 2.796886 2.448535 1.403172 2.343107 3.378502 2.349213 3.642276 4.592894 3.771682 5.126519 6.275519 6.343339 7.524301 8.422511 7.809416 6.933867 7.470455 5.543438 4.852559 5.639196 3.546440 3.453650 2.693874 1.464795 0.000000 4.919646 4.272732 5.083054 6.146654 4.860450 3.730935 4.067180 2.437102 2.849839 2.437877 3.676412 4.653722 3.733451 4.951643 5.945323 4.857636 6.083697 7.343303 7.539854 8.504822 9.466345 8.604870 7.571548 7.938465 6.227032 5.252718 5.824995 3.906838 3.408786 3.535600 2.625330 1.400634 0.000000 5.989543 5.356421 6.139192 7.209703 5.819957 4.603419 4.755049 3.418231 3.933602 3.422245 4.506973 5.541449 4.287214 5.302675 6.356671 4.924152 5.970414 7.311943 7.660703 8.359586 9.374266 8.284001 7.139160 7.372502 5.866071 4.712749 5.120645 3.418908 2.682425 3.465219 2.952582 2.165382 1.083763 0.000000 4.630836 3.754177 4.232772 5.315777 3.718918 2.465188 2.692440 1.414975 2.464274 2.787943 4.245503 5.044051 4.678200 6.029855 6.947315 6.114890 7.400103 8.618254 8.733566 9.819399 10.756449 9.967132 8.948695 9.313209 7.599500 6.627298 7.168026 5.283117 4.733356 4.867292 3.819712 2.395004 1.378629 2.139904 0.000000 5.564554 4.611146 4.851244 5.912839 4.044580 2.676319 2.445700 2.155106 3.438011 3.872819 5.329182 6.124315 5.711223 7.023241 7.971801 6.996179 8.211041 9.481490 9.668098 10.630394 11.601068 10.672740 9.575104 9.838258 8.268796 7.171470 7.578886 5.858389 5.146673 5.660234 4.743586 3.383691 2.138936 2.467118 1.084996 0.000000 12.095900 12.353368 13.683626 14.443577 14.187997 13.426136 13.979815 12.009801 11.402728 10.003695 9.268237 9.841271 7.927906 6.682061 6.742558 5.685970 4.232297 3.718890 4.588546 2.455726 2.670620 1.435587 2.448204 2.660487 3.730530 4.920874 4.979652 6.155099 7.037663 6.523457 7.802170 9.213205 9.956825 9.572927 11.327600 11.994110 0.000000 13.242142 13.503793 14.833846 15.593355 15.331326 14.555769 15.092682 13.139911 12.549281 11.151429 10.416763 10.978985 9.077633 7.822578 7.848045 6.836368 5.382727 4.821435 5.630728 3.502099 3.479141 2.586017 3.495729 3.469661 4.832450 5.941560 5.873775 7.215848 8.052398 7.651883 8.941814 10.344599 11.055700 10.633294 12.430263 13.070694 1.150431 0.000000 4.587665 3.717110 2.469329 2.673048 1.435336 2.433415 2.651930 3.738305 4.245490 5.651240 6.730403 6.747158 7.897831 9.339896 9.887530 9.991027 11.430318 12.386066 12.152683 13.729404 14.499467 14.193191 13.383951 13.914850 11.990693 11.263798 11.939689 9.925072 9.548599 9.135347 7.817764 6.454844 6.143773 7.036721 4.898496 4.992064 15.616280 16.758332 0.000000 5.620413 4.813388 3.508808 3.469809 2.585931 3.486186 3.469296 4.844221 5.395955 6.801833 7.866659 7.843936 9.045503 10.485025 11.017472 11.141431 12.580103 13.535568 13.294110 14.879790 15.647103 15.340900 14.521669 15.038542 13.129383 12.379293 13.032457 11.036824 10.625850 10.274651 8.962510 7.588994 7.217069 8.067991 5.929838 5.900888 16.762878 17.904073 1.150615 0.000000 C26H12N2 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 0 0 340.29159999999985 AuxInfo=1/0/N:3,20,35,26,2,18,33,28,6,23,11,14,39,37,5,22,8,25,13,9,17,32,30,10,16,31,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:40nHC3C3HC3C3HC3C3C3C3HC3C3HC3C3C3HC3HC3C3HC3C3HC3HC3C3C3C3HC3HC2N1C2N1/rB:s1;s2;s3;s3;s5;s6;s6;s2s8;s9;s10;s11;s11;s13;s14;s14;s16;s17;s18;s18;s20;s20;s22;s23;s17s23;s25;s26;s26;s28;s16s28;s13s30;s10s31;s32;s33;s8s33;s35;s22;s37;s5;s39;/rC:-3.8599,-2.7771,0;-4.3475,-1.8089,0;-5.7095,-1.7409,0;-6.3112,-2.6417,0;-6.3602,-.4738,0;-5.6264,.6869,0;-6.1308,1.6472,0;-4.2105,.6452,0;-3.5541,-.6267,0;-2.1473,-.6325,0;-1.2011,-1.769,0;-1.4869,-2.8134,0;.0577,-1.2661,0;1.461,-1.6708,0;1.8292,-2.687,0;2.196,-.5256,0;3.6354,-.3169,0;4.5549,-1.3709,0;4.1965,-2.3939,0;5.9165,-1.1289,0;6.6239,-1.9492,0;6.3857,.1906,0;5.4848,1.2524,0;5.8581,2.2708,0;4.1103,1.0152,0;3.1755,2.138,0;3.6043,3.1352,0;1.8362,1.9814,0;1.1798,2.8438,0;1.2775,.6562,0;0,.185,0;-1.4148,.5643,0;-2.0666,1.8041,0;-1.5002,2.728,0;-3.4449,1.8351,0;-3.9666,2.7864,0;7.7977,.4497,0;8.9294,.6564,0;-7.7945,-.4179,0;-8.9445,-.3822,0; 0.9594146 0.0614298 0.0577332 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= 652 RedAO= T EigKep= 1.01D-06 NBF= 484 168 NBsUse= 636 1.00D-06 EigRej= 8.55D-07 NBFU= 468 168 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= 635 635 635 635 635 MxSgAt= 40 MxSgA2= 40. 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')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(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 -1107.26016164673 -1107.26016165 1 1.102949304297e+03 -6.706014344756e+03 2.426784950028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6709936558 LenY= 6709473478 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12488 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6710886400 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= 730000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.59% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.96D-14 1.00D-09 XBig12= 7.91D+02 1.64D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.96D-14 1.00D-09 XBig12= 6.10D+01 1.07D+00. 120 vectors produced by pass 2 Test12= 4.96D-14 1.00D-09 XBig12= 4.36D+00 3.58D-01. 120 vectors produced by pass 3 Test12= 4.96D-14 1.00D-09 XBig12= 4.77D-02 1.75D-02. 120 vectors produced by pass 4 Test12= 4.96D-14 1.00D-09 XBig12= 3.10D-04 1.30D-03. 120 vectors produced by pass 5 Test12= 4.96D-14 1.00D-09 XBig12= 1.76D-06 1.13D-04. 119 vectors produced by pass 6 Test12= 4.96D-14 1.00D-09 XBig12= 7.66D-09 6.82D-06. 48 vectors produced by pass 7 Test12= 4.96D-14 1.00D-09 XBig12= 3.01D-11 3.85D-07. 3 vectors produced by pass 8 Test12= 4.96D-14 1.00D-09 XBig12= 1.25D-13 2.91D-08. 2 vectors produced by pass 9 Test12= 4.96D-14 1.00D-09 XBig12= 4.82D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 892 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 396.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 776.604 47.554 278.457 0.000 0.000 135.178 805.570 71.670 423.696 0.000 0.000 196.680 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT54559.600S 2025-02-11T11:43:51.000 -14.76178 -14.75783 -10.60676 -10.60178 -10.59684 -10.59335 -10.59144 -10.58980 -10.58837 -10.58808 -10.58787 -10.58651 -10.58589 -10.58521 -10.58441 -10.58419 -10.58369 -10.58105 -10.58038 -10.58009 -10.57913 -10.57833 -10.57757 -10.57728 -10.57587 -10.57518 -10.56940 -10.56225 -1.04279 -1.03461 -1.03002 -1.01764 -1.00240 -0.97217 -0.94746 -0.92727 -0.90866 -0.89259 -0.88413 -0.87192 -0.83602 -0.82101 -0.79062 -0.76712 -0.74714 -0.74007 -0.71852 -0.70598 -0.68718 -0.65575 -0.65305 -0.64235 -0.63618 -0.60332 -0.60130 -0.58091 -0.57608 -0.56332 -0.54354 -0.53957 -0.53419 -0.52654 -0.52234 -0.52184 -0.51471 -0.50674 -0.50657 -0.48757 -0.48557 -0.48220 -0.47626 -0.46370 -0.46071 -0.45212 -0.44313 -0.43809 -0.43619 -0.42764 -0.42485 -0.41679 -0.40988 -0.40939 -0.40673 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2.04096 2.05065 2.06685 2.07118 2.07248 2.08926 2.10040 2.10579 2.12530 2.12929 2.13991 2.14209 2.14250 2.19700 2.20514 2.21663 2.22152 2.23542 2.26035 2.27536 2.27849 2.32387 2.33677 2.35160 2.35369 2.36814 2.37692 2.38271 2.39082 2.39159 2.40161 2.40668 2.41901 2.42221 2.43659 2.44789 2.46249 2.48347 2.49239 2.51872 2.56110 2.56767 2.60935 2.62403 2.63767 2.63939 2.63957 2.64320 2.66369 2.69032 2.70394 2.71496 2.72200 2.73737 2.74985 2.75815 2.76657 2.78319 2.78952 2.79701 2.81563 2.84290 2.84761 2.84866 2.87064 2.87285 2.88301 2.91378 2.91739 2.91892 2.93197 2.93669 2.94718 2.98011 2.98865 3.01679 3.02023 3.02245 3.02503 3.03516 3.04054 3.05013 3.05948 3.06091 3.07979 3.09562 3.10458 3.10719 3.10724 3.11264 3.12346 3.14709 3.19010 3.22843 3.25015 3.25252 3.25797 3.26791 3.27089 3.28888 3.31277 3.32779 3.34496 3.34688 3.35164 3.36607 3.38753 3.39744 3.39875 3.41009 3.41467 3.42734 3.45182 3.45759 3.46880 3.49092 3.50434 3.51479 3.53398 3.54630 3.57582 3.58606 3.61381 3.63650 3.68222 3.71401 3.75215 3.83021 3.85251 3.88347 3.89698 3.98531 3.99276 4.03159 4.05996 4.06376 4.09584 4.10941 4.11933 4.12375 4.13992 4.27351 4.47292 4.60113 4.65182 4.67541 4.69586 4.70379 4.75330 4.78193 4.79873 4.82774 23.33388 23.45481 23.62399 23.70652 23.74292 23.81379 23.87230 23.88271 23.91950 23.95857 23.97848 24.02671 24.06490 24.07627 24.10917 24.11722 24.13910 24.17569 24.18123 24.18714 24.19607 24.22921 24.24610 24.29496 24.52577 24.52917 35.98258 35.98689 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 H C C H C C H C C C C H C C H C C C H C H C C H C C H C H C C C C H C H C N C N 0.272421 -0.760061 -1.061131 0.279167 1.254374 0.244119 0.292748 0.485607 0.902198 0.585038 -0.486806 0.288321 -0.003218 -0.364608 0.279315 0.435709 0.791344 -0.194583 0.277509 -1.364167 0.283192 1.400256 0.194928 0.292902 0.274092 -0.831459 0.270370 -0.779463 0.277763 0.281790 -0.136280 0.667381 -0.929784 0.276330 -0.914396 0.271185 -1.314400 -0.203196 -1.326967 -0.207540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 5 6 8 9 10 11 13 14 16 17 18 20 22 23 25 26 28 30 31 32 33 35 37 38 39 40 C C C C C C C C C C C C C C C C C C C C C C C C C N C N -0.487640 -0.781964 1.254374 0.536867 0.485607 0.902198 0.585038 -0.198485 -0.003218 -0.085294 0.435709 0.791344 0.082926 -1.080975 1.400256 0.487830 0.274092 -0.561089 -0.501700 0.281790 -0.136280 0.667381 -0.653454 -0.643210 -1.314400 -0.203196 -1.326967 -0.207540 0.00000 1-A'. 2.96047567e-01 -2.67030322e-01 -1.27274439e-31 7.76603600e+02 4.75540388e+01 2.78456546e+02 2.51421095e-29 -2.10785816e-29 1.35177681e+02 -3.0126 -0.0007 -0.0003 0.0003 0.9472 9.6811 18.9689 49.7338 55.2061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A"|A"|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A"|A"|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A'|A'|A'|A"|A'|A"|A'|A"|A"|A"|A'|A'|A"|A"|A'|A'|A"|A"|A"|A"|A'|A"|A'|A"|A"|A"|A'|A'|A"|A"|A"|A"|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A' 18.9562 49.7312 55.1960 59.4453 87.0561 114.7811 131.2906 148.6268 151.4563 173.1059 184.9088 210.1407 231.0087 255.5317 282.2955 327.0942 368.3567 374.4326 375.7567 417.8597 427.8897 455.1303 478.6832 485.5152 486.7288 489.5903 524.2103 530.5606 538.6601 563.1535 574.8275 598.3825 601.9316 610.3942 616.3178 618.7883 642.2788 673.3027 689.0700 714.6143 718.3957 729.3413 753.2507 770.3234 794.6448 815.8549 825.7586 829.7506 838.8391 850.6164 851.9300 858.0134 917.1809 921.4457 935.2005 937.8777 948.9143 953.9972 983.9321 991.3249 997.3247 1014.1179 1020.1760 1035.5562 1074.7868 1142.9707 1169.8128 1179.7643 1183.3240 1187.7913 1195.2128 1203.2446 1224.1969 1250.3419 1260.8053 1265.2854 1282.3783 1296.8161 1309.3582 1331.5596 1354.8063 1373.1499 1389.9018 1408.0485 1423.8834 1437.5915 1461.6999 1482.8945 1512.1119 1531.5723 1570.1113 1578.4517 1620.2309 1628.8208 1648.7621 1657.5170 1667.6795 1687.9770 1695.3573 1713.0006 2402.2513 2404.4931 3202.2936 3210.1658 3219.2102 3219.7295 3220.9657 3221.1956 3225.4871 3230.5793 3238.5159 3238.7339 3249.0162 3264.6046 10.5040 8.4231 4.5316 9.4160 8.2395 10.4718 4.1989 7.6067 8.1249 3.9389 8.7877 6.0729 6.2533 4.0375 6.4754 3.9169 10.2893 4.9917 5.9784 3.2777 3.0167 5.3601 5.9354 8.4705 5.8692 6.1148 6.7848 3.2995 3.2497 7.3464 7.7960 6.6980 5.8016 4.0622 4.9271 4.3520 6.4762 3.7381 3.9351 3.5936 6.8602 7.0595 3.8830 5.2038 5.4184 6.0060 1.5575 1.5100 1.5430 1.6224 6.3156 1.4702 5.0347 1.5749 1.4565 1.4514 3.7004 4.1497 1.3516 1.3427 1.3193 1.3173 4.6240 3.1720 3.6105 2.0291 1.5721 1.3933 1.5007 1.5581 1.3474 1.5916 2.3563 4.6777 3.7309 2.7438 1.8679 1.8033 1.6549 4.6516 3.3965 3.5363 2.3748 3.4821 2.7122 3.7923 5.0318 3.8958 2.7372 3.1392 5.0408 7.5405 6.4421 7.6819 6.7940 6.7361 8.1532 6.4500 6.9194 8.2657 12.6817 12.6811 1.0880 1.0887 1.0887 1.0916 1.0920 1.0896 1.0962 1.0951 1.0963 1.0958 1.0957 1.0960 0.0022 0.0123 0.0081 0.0196 0.0368 0.0813 0.0426 0.0990 0.1098 0.0695 0.1770 0.1580 0.1966 0.1553 0.3040 0.2469 0.8226 0.4123 0.4973 0.3372 0.3254 0.6542 0.8013 1.1764 0.8192 0.8636 1.0985 0.5472 0.5555 1.3727 1.5177 1.4130 1.2385 0.8917 1.1027 0.9818 1.5740 0.9984 1.1009 1.0812 2.0860 2.2125 1.2981 1.8193 2.0159 2.3554 0.6257 0.6125 0.6397 0.6916 2.7007 0.6377 2.4954 0.7878 0.7505 0.7522 1.9631 2.2251 0.7710 0.7775 0.7732 0.7982 2.8354 2.0042 2.4573 1.5618 1.2675 1.1426 1.2381 1.2952 1.1341 1.3577 2.0806 4.3086 3.4943 2.5881 1.8098 1.7868 1.6716 4.8593 3.6732 3.9285 2.7030 4.0675 3.2399 4.6177 6.3342 5.0474 3.6875 4.3386 7.3217 11.0692 9.9639 12.0079 10.8816 10.9038 13.3600 10.8279 11.7177 14.2905 43.1187 43.1971 6.5737 6.6100 6.6478 6.6672 6.6752 6.6615 6.7194 6.7341 6.7746 6.7721 6.8147 6.8820 1.5544 0.0272 0.1038 3.1106 6.0613 0.1095 0.4988 0.0010 8.9103 0.0157 0.2691 0.0858 0.0639 13.5186 0.2000 0.1870 0.1819 0.0943 1.2781 7.1127 1.5403 12.6961 0.8711 0.1118 1.4047 0.0502 0.0652 6.4099 1.5211 29.5781 0.0915 3.9196 0.5460 3.9096 5.2665 0.7807 0.7436 0.2398 0.1255 26.0716 5.1750 0.1335 0.0375 0.1513 4.4067 8.3761 1.9340 0.7672 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