Gaussian 09 GINC-KIMIK2028 CBGUSER 000295278 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.2061999999999 0 1 AuxInfo=1/0/N:8,16,7,5,11,12,14,15,6,10,13,9,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:34SO1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s10;s10;s1;s11s13;s12s13;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31443.inp" -scrdir="/scratch/" chk=000295278.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 16 16 16 13 16 9 6 9 23 9 10 27 6 7 17 18 19 20 8 21 22 24 25 26 11 12 14 28 15 29 14 15 30 31 32 33 34 1.7577 1.811 1.218 1.4886 1.4192 1.0185 1.4251 1.4285 1.0216 1.5344 1.5337 1.1086 1.1091 1.1133 1.1185 1.5267 1.1083 1.1069 1.0964 1.096 1.0964 1.4135 1.4069 1.3948 1.0863 1.3944 1.0963 1.3969 1.3976 1.0919 1.0923 1.0947 1.0945 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 9 9 9 10 6 6 6 7 7 17 3 3 3 5 5 19 5 5 5 8 8 21 7 7 7 24 24 25 2 2 3 4 4 11 10 10 14 10 10 15 1 1 14 11 11 13 12 12 13 1 1 1 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 9 23 23 10 27 27 7 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 24 25 26 25 26 26 3 4 4 11 12 12 14 28 28 15 29 29 14 15 15 13 30 30 13 31 31 32 33 34 33 34 34 102.6464 117.0207 113.9725 119.1189 124.9518 118.8549 115.5745 112.948 110.0293 108.8 110.2419 109.6293 104.8679 113.3438 106.9186 108.6044 111.1674 109.7466 106.8023 111.5575 109.8613 110.222 109.6347 109.4897 105.9179 111.7291 111.253 111.6902 107.38 107.241 107.2993 122.5824 123.6356 113.6998 116.7998 122.7514 120.4396 119.4422 120.9544 119.6034 119.4192 120.4593 120.1199 119.1011 119.9199 120.9016 119.8086 119.6893 120.5018 119.9872 119.5104 120.502 111.7342 111.729 107.5709 108.7231 108.4688 108.5107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 13 13 13 9 9 9 23 23 23 6 6 23 23 10 10 27 27 9 9 27 27 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 21 21 21 22 22 22 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 1 1 15 15 1 1 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 14 15 32 33 34 5 19 20 5 19 20 2 4 2 4 2 3 2 3 11 12 11 12 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 99.6461 -83.5249 60.9845 -61.0793 179.9285 89.4635 -147.6925 -32.7822 -56.0827 66.7613 -178.3283 14.8486 -168.3387 158.5688 -24.6185 2.471 -174.3033 173.0329 -3.7413 176.2172 -4.8862 5.3789 -175.7245 72.9035 -47.561 -165.4884 -50.7562 -171.2206 70.852 -165.1247 74.4108 -43.5166 178.736 56.9428 -59.4054 -57.7216 -179.5149 64.1369 57.2315 -64.5618 179.0901 59.8491 179.851 -60.2763 -178.2267 -58.2248 61.6479 -62.4316 57.5703 177.443 178.5346 -1.4629 -0.3891 179.6134 -178.7225 1.734 0.1352 -179.4083 0.2737 -179.9414 -179.7287 0.0562 0.2323 -179.5193 179.7773 0.0257 176.8899 -2.8932 0.093 -179.6901 -177.1211 2.628 -0.3502 179.3989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 176 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46142 LenC2= 7783 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.10D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00228 0.00302 0.00321 0.00343 0.00417 0.00749 0.00806 0.01192 0.01322 0.01460 0.01813 0.01902 0.01940 0.02037 0.02065 0.02125 0.02129 0.02140 0.02147 0.03400 0.03544 0.03969 0.04758 0.04834 0.05294 0.05430 0.05493 0.05582 0.08328 0.08535 0.09646 0.09849 0.10274 0.12175 0.12361 0.12896 0.14590 0.15891 0.15984 0.15997 0.16000 0.16000 0.16001 0.16003 0.16006 0.16058 0.16075 0.16160 0.21176 0.21804 0.21994 0.22026 0.22159 0.22334 0.23037 0.23376 0.24570 0.24992 0.25057 0.25216 0.26612 0.28929 0.29092 0.29589 0.30429 0.31951 0.32262 0.32724 0.32744 0.32785 0.32946 0.33731 0.33973 0.34076 0.34118 0.34173 0.34184 0.34288 0.34565 0.34579 0.34786 0.35401 0.36174 0.40985 0.41686 0.42029 0.42338 0.44098 0.44500 0.44706 0.46184 0.46924 0.49462 0.56461 0.88080 RFO step: Lambda=-7.44391346D-09. 1 2 3 0.00255123 0.00000307 0.00000000 0.00000168 0.00000019 0.00000019 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 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 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 3.48901 3.58096 2.39603 2.78409 2.63719 1.92829 2.66524 2.68273 1.93170 2.92358 2.92052 2.09238 2.09658 2.09342 2.08517 2.91838 2.09783 2.09696 2.08996 2.08896 2.09037 2.68918 2.68764 2.66229 2.07532 2.66546 2.06206 2.67324 2.67265 2.06888 2.07005 2.07999 2.07997 2.08205 1.73771 2.11012 2.06295 2.10633 2.23179 2.04673 2.00465 1.99104 1.89821 1.88417 1.91875 1.90498 1.86208 1.98650 1.89391 1.85755 1.92036 1.91456 1.88769 1.96536 1.90781 1.91179 1.91162 1.90249 1.86191 1.93500 1.94737 1.93600 1.88279 1.87816 1.88185 2.13877 2.16683 1.97756 2.04675 2.15404 2.08238 2.10496 2.09366 2.08456 2.08463 2.08183 2.11670 2.09689 2.10572 2.08005 2.09737 2.09728 2.08853 2.11692 2.08339 2.08282 1.91808 1.92018 1.85600 1.92726 1.91944 1.92168 1.70856 -1.46803 1.03753 -1.08815 3.11438 1.69745 -2.44139 -0.41349 -1.35140 0.79295 2.82085 0.03162 -3.11747 3.07816 -0.07093 -0.02429 3.12494 3.11015 -0.02380 -3.11574 0.03033 0.03286 -3.10426 1.11516 -1.01463 -3.08926 -1.03344 3.11994 1.04532 -3.04750 1.10589 -0.96874 3.10857 0.97968 -1.05457 -1.03721 3.11709 1.08284 0.99959 -1.12930 3.11964 1.03925 3.13828 -1.04639 -3.11720 -1.01818 1.08034 -1.08608 1.01294 3.11146 3.13837 -0.00277 -0.00751 3.13453 3.14020 0.00665 0.00318 -3.13038 0.00200 3.13937 -3.14003 -0.00267 0.00670 -3.12358 3.14009 0.00981 3.11486 -0.02253 0.00775 -3.12964 -3.11912 0.01116 -0.01219 3.11809 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00006 0.00002 0.00001 -0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00005 0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00002 -0.00074 -0.00072 0.00020 0.00023 0.00023 -0.00072 -0.00070 -0.00070 -0.00039 -0.00037 -0.00037 0.00012 0.00012 -0.00023 -0.00022 0.00003 0.00003 -0.00049 -0.00049 -0.00097 -0.00108 -0.00046 -0.00057 -0.00015 -0.00014 -0.00011 -0.00014 -0.00013 -0.00009 -0.00009 -0.00008 -0.00005 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 0.00011 0.00009 0.00010 0.00011 0.00009 0.00010 0.00012 0.00010 0.00011 -0.00021 -0.00026 -0.00010 -0.00015 0.00019 0.00033 0.00008 0.00021 0.00004 -0.00003 0.00008 0.00001 0.00002 -0.00006 -0.00012 -0.00020 0.00008 0.00014 0.00006 0.00012 -0.00011 -0.00003 -0.00008 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00000 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0.00008 0.00009 0.00005 0.00006 0.00006 0.00007 0.00008 0.00008 0.00007 0.00009 0.00009 -0.00017 -0.00019 0.00007 0.00004 0.00025 0.00027 0.00000 0.00002 -0.00007 -0.00008 -0.00004 -0.00006 -0.00006 -0.00002 -0.00009 -0.00005 0.00008 0.00009 0.00000 0.00002 -0.00001 -0.00005 0.00006 0.00002 -0.00003 0.00007 -0.00005 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00008 0.00008 0.00006 -0.00006 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00005 0.00001 -0.00183 -0.00174 0.00040 0.00043 0.00044 -0.00149 -0.00147 -0.00147 -0.00113 -0.00111 -0.00111 -0.00012 -0.00011 -0.00049 -0.00048 -0.00011 -0.00012 -0.00063 -0.00063 -0.00090 -0.00126 -0.00040 -0.00076 -0.00014 -0.00009 -0.00008 -0.00012 -0.00007 -0.00007 -0.00008 -0.00002 -0.00002 0.00005 0.00003 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00015 0.00015 0.00016 0.00018 0.00018 0.00019 0.00019 0.00019 0.00020 -0.00038 -0.00044 -0.00004 -0.00010 0.00044 0.00060 0.00007 0.00024 -0.00003 -0.00011 0.00003 -0.00004 -0.00004 -0.00008 -0.00021 -0.00025 0.00016 0.00023 0.00006 0.00014 -0.00012 -0.00008 -0.00003 0.00002 3.48897 3.58104 2.39598 2.78411 2.63718 1.92829 2.66527 2.68274 1.93170 2.92357 2.92051 2.09238 2.09658 2.09342 2.08517 2.91837 2.09783 2.09695 2.08997 2.08897 2.09037 2.68920 2.68764 2.66228 2.07532 2.66547 2.06206 2.67325 2.67267 2.06889 2.07005 2.07999 2.07998 2.08204 1.73764 2.11007 2.06294 2.10637 2.23179 2.04675 2.00463 1.99109 1.89817 1.88417 1.91873 1.90501 1.86206 1.98650 1.89384 1.85762 1.92042 1.91450 1.88769 1.96535 1.90784 1.91175 1.91162 1.90250 1.86191 1.93500 1.94738 1.93600 1.88278 1.87816 1.88185 2.13877 2.16685 1.97753 2.04672 2.15406 2.08240 2.10495 2.09367 2.08456 2.08462 2.08183 2.11671 2.09695 2.10569 2.08003 2.09738 2.09727 2.08852 2.11693 2.08342 2.08279 1.91804 1.92014 1.85601 1.92727 1.91949 1.92169 1.70672 -1.46977 1.03793 -1.08772 3.11482 1.69596 -2.44286 -0.41496 -1.35252 0.79184 2.81974 0.03150 -3.11758 3.07767 -0.07141 -0.02440 3.12482 3.10953 -0.02444 -3.11664 0.02907 0.03246 -3.10501 1.11502 -1.01472 -3.08934 -1.03357 3.11987 1.04525 -3.04758 1.10587 -0.96875 3.10861 0.97971 -1.05453 -1.03719 3.11710 1.08286 0.99959 -1.12931 3.11963 1.03941 3.13843 -1.04624 -3.11702 -1.01800 1.08052 -1.08589 1.01313 3.11166 3.13799 -0.00322 -0.00754 3.13443 3.14064 0.00725 0.00325 -3.13015 0.00197 3.13926 -3.14000 -0.00271 0.00666 -3.12367 3.13989 0.00956 3.11502 -0.02229 0.00781 -3.12950 -3.11925 0.01108 -0.01222 3.11811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.009899 0.002551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.791359e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 16 16 16 13 16 9 6 9 23 9 10 27 6 7 17 18 19 20 8 21 22 24 25 26 11 12 14 28 15 29 14 15 30 31 32 33 34 1.8463 1.895 1.2679 1.4733 1.3955 1.0204 1.4104 1.4196 1.0222 1.5471 1.5455 1.1072 1.1095 1.1078 1.1034 1.5443 1.1101 1.1097 1.106 1.1054 1.1062 1.4231 1.4222 1.4088 1.0982 1.4105 1.0912 1.4146 1.4143 1.0948 1.0954 1.1007 1.1007 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 9 9 9 10 6 6 6 7 7 17 3 3 3 5 5 19 5 5 5 8 8 21 7 7 7 24 24 25 2 2 3 4 4 11 10 10 14 10 10 15 1 1 14 11 11 13 12 12 13 1 1 1 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 9 23 23 10 27 27 7 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 24 25 26 25 26 26 3 4 4 11 12 12 14 28 28 15 29 29 14 15 15 13 30 30 13 31 31 32 33 34 33 34 34 99.5637 120.901 118.1983 120.6839 127.8719 117.269 114.8579 114.0782 108.7592 107.9552 109.9362 109.1471 106.6896 113.8179 108.5132 106.4295 110.0286 109.6964 108.1566 112.6067 109.3096 109.5372 109.5276 109.0044 106.6795 110.8674 111.5762 110.9247 107.8758 107.6106 107.822 122.5423 124.1502 113.3061 117.2701 123.4177 119.3117 120.6055 119.958 119.4365 119.4402 119.2804 121.2778 120.1432 120.649 119.1778 120.1703 120.1652 119.6641 121.2905 119.3696 119.3368 109.8976 110.0182 106.341 110.4237 109.9757 110.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 13 13 13 9 9 9 23 23 23 6 6 23 23 10 10 27 27 9 9 27 27 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 21 21 21 22 22 22 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 1 1 15 15 1 1 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 14 15 32 33 34 5 19 20 5 19 20 2 4 2 4 2 3 2 3 11 12 11 12 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 97.893 -84.1122 59.4461 -62.3465 178.4407 97.2567 -139.8814 -23.6914 -77.4294 45.4325 161.6225 1.8116 -178.6179 176.3656 -4.0639 -1.3919 179.0457 178.1987 -1.3637 -178.5185 1.738 1.8825 -177.8609 63.8942 -58.1342 -177.0015 -59.212 178.7596 59.8923 -174.6088 63.3628 -55.5045 178.1077 56.1318 -60.4222 -59.4278 178.5963 62.0423 57.2721 -64.7039 178.7422 59.5449 179.8101 -59.9539 -178.6026 -58.3373 61.8987 -62.2278 58.0375 178.2735 179.8156 -0.159 -0.43 179.5954 179.9204 0.3808 0.1819 -179.3576 0.1147 179.8726 -179.9106 -0.1527 0.384 -178.968 179.9141 0.5621 178.4684 -1.2907 0.4442 -179.3149 -178.7126 0.6397 -0.6987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.2061999999999 AuxInfo=1/0/N:8,16,7,5,11,12,14,15,6,10,13,9,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:34SO1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s10;s10;s1;s11s13;s12s13;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.829049 0.000000 8.245960 2.315060 0.000000 5.967447 2.331826 2.381340 0.000000 9.955268 3.559178 2.525976 4.454809 0.000000 9.383258 2.784062 1.488595 3.737703 1.534428 0.000000 10.781299 4.792441 3.184101 5.083113 1.533721 2.557717 0.000000 11.571490 5.851344 4.559023 6.187476 2.530594 3.908509 1.526718 0.000000 6.925175 1.218039 1.419192 1.425077 3.326395 2.479835 4.246545 5.422972 0.000000 4.540632 2.922682 3.742349 1.428451 5.664442 4.998492 6.393528 7.385896 2.530556 0.000000 4.026020 4.317145 4.781588 2.420590 6.789011 6.157851 7.309267 8.263675 3.768833 1.413517 0.000000 4.035223 2.797775 4.407818 2.488847 6.027006 5.397023 7.008662 7.923560 3.007700 1.406914 2.447959 0.000000 1.757714 5.195695 6.498156 4.210969 8.253605 7.664025 9.054685 9.897650 5.194860 2.784037 2.415294 2.417767 0.000000 2.725633 5.276529 6.081921 3.704362 8.006118 7.402341 8.601902 9.486608 4.949409 2.425202 1.394769 2.811907 1.396868 0.000000 2.737392 4.134264 5.793334 3.747298 7.375667 6.785982 8.350095 9.195065 4.400041 2.418896 2.807976 1.394411 1.397565 2.430968 0.000000 1.810972 7.416624 8.882439 6.650757 10.245516 9.933998 11.032718 11.603609 7.556390 5.286222 4.846433 4.726857 2.786213 3.655678 3.498106 0.000000 9.240969 3.199428 2.724280 4.095285 1.108648 2.179187 2.181283 2.768112 3.076663 5.144190 6.278557 5.406359 7.581246 7.409822 6.692745 9.388689 0.000000 10.698365 4.128006 3.450091 5.399337 1.109123 2.163685 2.173788 2.754864 4.158339 6.536178 7.736164 6.729951 9.034775 8.903591 8.051103 10.953635 1.757918 0.000000 10.219027 3.719333 2.102344 4.466357 2.197165 1.113279 2.741697 4.181149 3.323781 5.785795 6.858289 6.280976 8.493073 8.147215 7.669546 10.873057 3.108788 2.618417 0.000000 9.199507 2.388769 2.128187 3.989569 2.182903 1.118452 3.504722 4.698840 2.582550 5.053112 6.339466 5.172239 7.542204 7.472994 6.517921 9.786669 2.593669 2.399842 1.791702 0.000000 11.560156 5.386943 3.570280 5.708331 2.176168 2.787294 1.108320 2.167117 4.824671 7.083496 7.987560 7.737391 9.814150 9.321712 9.109649 11.925801 3.098183 2.540445 2.511151 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0 0 220.2061999999999 AuxInfo=1/0/N:8,16,7,5,11,12,14,15,6,10,13,9,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:34SO1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s10;s10;s1;s11s13;s12s13;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070026 0.000000 8.382838 2.336409 0.000000 6.108042 2.367393 2.343965 0.000000 10.299067 3.663712 2.530796 4.587488 0.000000 9.594521 2.841155 1.473277 3.727579 1.547090 0.000000 10.909569 4.810120 3.133848 5.084103 1.545474 2.594791 0.000000 11.845639 5.930867 4.562063 6.320149 2.570684 3.965799 1.544340 0.000000 7.104804 1.267924 1.395541 1.410386 3.433352 2.495965 4.244444 5.510277 0.000000 4.690309 2.994632 3.715166 1.419638 5.820401 5.018320 6.381335 7.512227 2.542224 0.000000 4.149928 4.396584 4.742989 2.427289 6.921374 6.152773 7.253450 8.357151 3.779406 1.423055 0.000000 4.164162 2.907355 4.439972 2.502416 6.264414 5.503574 7.078553 8.123857 3.069838 1.422239 2.455508 0.000000 1.846304 5.347052 6.541766 4.262278 8.504805 7.776979 9.101939 10.093397 5.282373 2.844282 2.447267 2.462107 0.000000 2.834271 5.391165 6.072421 3.729768 8.183207 7.440184 8.572640 9.610399 4.992099 2.459935 1.408822 2.836743 1.414617 0.000000 2.841023 4.266063 5.835798 3.770779 7.637118 6.912937 8.424705 9.409143 4.476057 2.446283 2.812224 1.410500 1.414308 2.439710 0.000000 1.894964 7.552512 8.901368 6.717450 10.495835 10.056090 11.037658 11.757332 7.638732 5.364444 4.904927 4.802470 2.856973 3.723127 3.579440 0.000000 9.704824 3.289530 2.776650 4.378672 1.107239 2.172840 2.186646 2.817808 3.258765 5.442804 6.585344 5.738053 7.963484 7.753385 7.050704 9.753476 0.000000 11.185420 4.330226 3.454489 5.567886 1.109460 2.163943 2.178113 2.789344 4.315438 6.770437 7.934026 7.091044 9.412267 9.172537 8.456969 11.381999 1.778331 0.000000 10.361360 3.760493 2.105753 4.394646 2.189666 1.107792 2.839357 4.264682 3.304772 5.740199 6.778155 6.328955 8.535307 8.107138 7.734483 10.938318 3.094261 2.521575 0.000000 9.411684 2.399047 2.075495 3.926598 2.182142 1.103427 3.535230 4.749051 2.548183 5.042944 6.313528 5.256515 7.648010 7.500103 6.636729 9.919742 2.502324 2.462390 1.790689 0.000000 11.578740 5.400078 3.460003 5.575752 2.180713 2.813184 1.110123 2.182540 4.753886 6.949540 7.773785 7.729009 9.746049 9.141829 9.102460 11.836190 3.099352 2.537710 2.604653 3.806431 0.000000 10.180742 4.634721 2.824139 4.424421 2.183317 2.849833 1.109664 2.175418 3.854740 5.695605 6.422943 6.537463 8.382127 7.746057 7.839039 10.296769 2.533646 3.095841 3.195611 3.858411 1.780692 0.000000 8.602144 3.245898 1.020406 2.510423 2.985856 2.152326 3.079116 4.539640 2.107634 3.926044 4.690350 4.908465 6.759035 6.083803 6.248277 9.131976 3.354725 3.965070 2.430946 2.979448 3.254835 2.522115 0.000000 11.373082 5.755380 4.744085 6.211985 2.832275 4.289532 2.196568 1.105958 5.448365 7.265757 8.119086 7.770298 9.682714 9.285275 8.983717 11.134668 2.628240 3.143666 4.827987 4.948872 3.107666 2.539028 4.825342 0.000000 12.390501 6.798793 5.229191 6.886067 3.535848 4.791742 2.205116 1.105430 6.236558 8.083755 8.785675 8.820510 10.647563 10.049109 10.079296 12.271058 3.831884 3.808828 4.963732 5.676229 2.532505 2.522283 5.008416 1.787640 0.000000 12.649839 6.398025 5.156316 7.087284 2.836454 4.273313 2.197459 1.106175 6.127026 8.294814 9.233626 8.806594 10.894687 10.487092 10.115296 12.581028 3.183943 2.600885 4.465757 4.917591 2.545999 3.103045 5.252620 1.785225 1.787204 0.000000 6.563887 3.247017 2.459461 1.022210 4.765312 3.932494 4.967715 6.240097 2.086911 2.068898 2.524269 3.376505 4.749978 3.930438 4.515005 7.191604 4.710415 5.799807 4.424382 4.366482 5.344669 4.176069 2.191276 6.235563 6.661055 7.079685 0.000000 5.004676 4.911992 4.727245 2.640230 6.946058 6.194008 7.061068 8.184422 4.048357 2.189060 1.098212 3.452536 3.438427 2.170622 3.910409 5.719953 6.730456 8.001771 6.701657 6.527758 7.489534 6.145679 4.439140 8.036533 8.491358 9.113450 2.286474 0.000000 5.026821 2.183789 4.160093 2.747693 5.725037 4.983141 6.729768 7.748997 2.772602 2.175208 3.441481 1.091195 3.455060 3.927879 2.185958 5.566663 5.166472 6.438309 5.859770 4.562804 7.397199 6.346917 4.827273 7.393108 8.547594 8.322742 3.749048 4.350843 0.000000 2.955053 6.429048 6.915244 4.602030 9.055815 8.328068 9.320484 10.339641 5.934558 3.451928 2.175652 3.931536 2.175482 1.094806 3.432240 3.823692 8.657705 10.076948 8.941757 8.462576 9.855190 8.427336 6.806303 10.028290 10.691803 11.263533 4.618346 2.498702 5.022664 0.000000 2.960795 4.697872 6.547858 4.664701 8.171275 7.482318 9.084945 10.013842 5.155899 3.437345 3.907530 2.169107 2.172171 3.430568 1.095425 3.571978 7.522650 8.902261 8.338721 7.070402 9.796685 8.586048 7.070586 9.537021 10.750743 10.650601 5.489832 5.005677 2.514390 4.334654 0.000000 2.494421 7.031017 8.559299 6.511273 9.970106 9.606751 10.602385 11.260068 7.264356 5.212251 5.040377 4.447623 3.017876 4.058538 3.290565 1.100686 9.162852 10.799096 10.545745 9.402731 11.451301 9.937462 8.891186 10.587398 11.837664 12.028845 7.103907 5.948321 5.044387 4.416833 3.081609 0.000000 2.496066 7.615915 8.720531 6.535339 10.294900 9.931611 10.690136 11.361432 7.547878 5.257085 4.626893 4.959610 3.047154 3.511786 3.930363 1.100674 9.565237 11.234390 10.802236 9.914798 11.490443 9.879841 8.847232 10.736080 11.790563 12.242895 6.886214 5.292299 5.804366 3.452445 4.180146 1.807905 0.000000 2.445326 8.598954 9.994710 7.803920 11.578455 11.140694 12.129633 12.825901 8.721461 6.437414 5.936486 5.835750 3.819631 4.685748 4.551331 1.101771 10.819779 12.451550 12.024077 10.978352 12.935308 11.389506 10.228630 12.179967 13.335524 13.645627 8.270969 6.720858 6.566415 4.646898 4.402329 1.803879 1.805287 0.000000 1.2916126 0.1336034 0.1318325 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46142 LenC2= 7707 LenP2D= 24330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1049.54019246576 -1049.51087845186 0.029314013900 -1049.80154883591 -0.290670384044 -1049.74645756032 0.055091275583 -1049.89948143803 -0.153023877708 -1049.92922006117 -0.029738623137 -1049.92966605092 -0.000445989749 -1049.92982428041 -0.000158229491 -1049.92982956026 -0.000005279856 -1049.92983134367 -0.000001783402 -1049.92982503799 0.000006305674 -1049.92982522313 -0.000000185139 -1049.92982517806 0.000000045074 -1049.92982524428 -0.000000066225 -1049.92982524768 -0.000000003396 -1049.92982524777 -0.000000000097 -1049.92982524779 -0.000000000020 -1049.92982524778 0.000000000013 -1049.92982525 18 1.046219510467e+03 -4.716938087784e+03 1.494239417479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56346220e+00 -1.29056315e+00 7.56816886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039909644 0.022887374 0.010928164 0.008348091 0.029537374 -0.057044191 0.003296693 -0.000803339 -0.014631899 -0.002070409 0.006224366 -0.005876115 -0.001008737 0.001438160 -0.004022265 0.003739946 0.014901883 0.001616651 -0.001431309 0.001043063 0.000475122 -0.003070088 -0.005542800 0.001834583 -0.011237393 -0.028680783 0.063765705 -0.019057942 -0.004396475 0.008615773 -0.002224573 0.001002878 -0.001095936 -0.007897848 0.007643413 -0.013904483 -0.007724071 -0.001246108 -0.001096050 -0.001783828 -0.004715945 0.009932534 -0.002744052 0.001918956 -0.003833029 0.002458629 -0.019506720 -0.014857169 0.001288138 0.000705632 0.001548622 -0.001924557 0.000463231 0.001600443 0.000238355 -0.002647172 -0.003380017 0.001601241 -0.007267740 0.008597994 -0.000085451 0.001302732 -0.000318647 0.001807697 -0.001429223 0.001364078 0.001836270 -0.001830285 0.005971106 0.005111196 -0.002786322 -0.002631954 -0.003552325 -0.004422343 0.003436599 -0.003502800 0.003399888 -0.004068936 -0.001631712 0.000368533 -0.000505300 -0.003973797 -0.002586153 0.005835953 0.001706856 -0.002566128 0.004472822 0.002594366 -0.000107091 0.000121452 0.001988498 0.000840720 -0.000662312 -0.002696220 0.000923052 -0.004617823 -0.001582445 -0.004498516 0.002801542 0.003273937 0.000431888 -0.000373017 0.063765705 0.011782454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.94489290293 -1049.94491068352 -0.000017780588 -1049.94491072484 -0.000000041324 -1049.94491081497 -0.000000090125 -1049.94491084870 -0.000000033730 -1049.94491085124 -0.000000002540 -1049.94491085148 -0.000000000243 -1049.94491085150 -0.000000000022 -1049.94491085148 0.000000000021 -1049.94491085 9 1.045530795187e+03 -4.685085844204e+03 1.478732293470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 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0.42237 0.62154 0.77226 1.13250 0.85923 0.97021 0.85780 1.29327 1.06842 1.02708 0.44460 0.37664 0.26386 1.15912 0.83124 0.81824 0.70825 0.94745 1.15048 1.02054 0.12605 0.42787 0.22806 1.15909 0.83120 0.81754 0.74517 0.96486 1.15248 1.01387 0.16281 0.42851 0.21805 1.17432 0.81425 0.72737 0.60375 0.90505 0.86865 0.88049 0.14420 0.07634 0.13414 1.17432 0.81425 0.73148 0.63878 0.81688 0.90910 0.90513 0.08388 0.13673 0.17878 1.17431 0.81432 0.72544 0.59920 0.89552 0.87411 0.87963 0.15353 0.08474 0.15212 1.17426 0.81437 0.72512 0.68684 0.90479 0.89320 0.90207 0.20216 0.18167 0.19990 1.17448 0.81444 0.79214 0.11873 0.85038 0.79930 0.84383 0.10452 0.14290 0.06985 1.17441 0.81411 0.76749 0.30852 0.80898 0.83414 0.92082 -0.09681 0.10258 -0.11992 1.17433 0.81412 0.74641 0.54225 0.91534 0.82560 0.88881 0.12952 0.23436 0.17172 1.17435 0.81408 0.75171 0.54725 0.92783 0.81053 0.88900 0.04773 0.22221 0.14705 1.17442 0.81407 0.73762 0.62995 0.83137 0.83953 0.89938 0.01489 0.20926 0.09172 1.17443 0.81406 0.75668 0.52064 0.91642 0.79314 0.89224 0.00049 0.21860 0.12131 1.17443 0.81402 0.75576 0.53866 0.91549 0.78851 0.89666 -0.06072 0.19736 0.18469 1.17431 0.81438 0.72338 0.81226 0.94627 0.84146 0.89301 0.23676 0.18136 0.21830 0.51145 0.26716 0.51187 0.29318 0.51446 0.27763 0.50798 0.23131 0.51389 0.29516 0.51488 0.29449 0.49923 0.21637 0.51039 0.27443 0.51117 0.27336 0.51043 0.27865 0.50005 0.21382 0.51558 0.26890 0.50452 0.18561 0.51403 0.23419 0.51369 0.23742 0.50793 0.22747 0.50796 0.22983 0.50707 0.24109 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.171962 -0.293608 -0.417288 -0.493584 -0.328548 -0.389350 -0.352919 -0.684392 0.289410 0.485683 -0.442457 -0.331734 -0.242203 -0.208001 -0.204853 -0.841486 0.221391 0.194946 0.207909 0.260713 0.190953 0.190630 0.284409 0.215187 0.215464 0.210919 0.286127 0.215513 0.309868 0.251785 0.248890 0.264609 0.262209 0.251847 0.00000 -1.56155742e+00 -1.16069474e+00 1.07304537e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9691 -2.9502 2.7274 5.6477 -101.4139 -106.8500 -97.3388 -7.2060 -10.4571 -0.6124 0.4537 -4.9824 4.5288 -7.2060 -10.4571 -0.6124 -207.9829 23.0773 -1.2072 -27.0186 -29.9594 -32.5118 -29.5261 0.6591 -5.7323 0.4231 -9968.6214 -750.9489 -556.6179 -387.9172 -279.1674 -60.7568 -14.6368 -84.5137 -31.3973 -1739.7144 -1699.0770 -223.1559 20.8782 -33.1618 -25.4512 0 -1049.9449109 4.183E-9 7.928E-6 0.3372796,-3.7043264,3.3670468,-5.3575186,-7.7746022,-0.4552853 C01 [X(C12H18N2O1S1)] -1.5615574 -1.1606947 1.0730454 @ -0.000010525 -0.000000275 -0.000008373 -0.000003161 -0.000007184 0.000018101 0.000006912 -0.000005542 -0.000000043 0.000010842 -0.000009936 0.000007459 0.000001330 0.000002227 -0.000001449 0.000004084 0.000006227 -0.000004342 -0.000000821 -0.000004147 0.000001787 -0.000001149 -0.000000865 0.000000208 -0.000014523 0.000009358 -0.000033325 -0.000013874 0.000013471 0.000003230 0.000009004 -0.000003417 0.000001553 0.000000507 -0.000004368 -0.000008463 0.000042843 0.000000777 -0.000002085 -0.000025175 -0.000004498 0.000002290 -0.000016357 0.000003148 0.000002617 -0.000000499 0.000013419 0.000012072 0.000001443 -0.000002048 0.000000234 0.000000738 -0.000001319 -0.000002104 0.000000986 -0.000002631 -0.000000760 -0.000004917 -0.000000775 -0.000000293 -0.000000719 -0.000001329 0.000000045 0.000000281 0.000002309 -0.000002796 -0.000000920 0.000000653 0.000001792 0.000003452 -0.000003810 -0.000001630 -0.000000513 -0.000002956 0.000001342 -0.000000001 0.000000590 -0.000001523 0.000000730 0.000004165 0.000002459 -0.000000593 0.000001087 0.000004023 0.000003259 0.000004189 0.000002247 0.000002510 0.000002663 0.000004645 0.000003169 -0.000000647 -0.000001960 -0.000001401 -0.000002806 -0.000001701 -0.000000655 -0.000004667 0.000002134 0.000003712 -0.000001062 0.000002610 220.2061999999999 AuxInfo=1/0/N:8,16,7,5,11,12,14,15,6,10,13,9,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:34SO1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s10;s10;s1;s11s13;s12s13;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000295278 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2061999999999 0 1 AuxInfo=1/0/N:8,16,7,5,11,12,14,15,6,10,13,9,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:34SO1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s10;s10;s1;s11s13;s12s13;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17471.inp" -scrdir="/scratch/" chk=000295278-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000058 0.093397 0.029583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.751207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.8778528466 204 468 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2061999999999 AuxInfo=1/0/N:8,16,7,5,11,12,14,15,6,10,13,9,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:34SO1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s10;s10;s1;s11s13;s12s13;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070027 0.000000 8.382839 2.336409 0.000000 6.108042 2.367394 2.343965 0.000000 10.299067 3.663712 2.530795 4.587488 0.000000 9.594521 2.841155 1.473277 3.727579 1.547089 0.000000 10.909570 4.810120 3.133847 5.084103 1.545474 2.594791 0.000000 11.845640 5.930868 4.562063 6.320149 2.570685 3.965799 1.544340 0.000000 7.104804 1.267924 1.395541 1.410386 3.433352 2.495966 4.244445 5.510277 0.000000 4.690309 2.994633 3.715166 1.419638 5.820401 5.018320 6.381335 7.512227 2.542224 0.000000 4.149928 4.396584 4.742990 2.427289 6.921373 6.152773 7.253450 8.357151 3.779406 1.423054 0.000000 4.164162 2.907356 4.439972 2.502417 6.264414 5.503575 7.078554 8.123858 3.069838 1.422240 2.455507 0.000000 1.846305 5.347052 6.541765 4.262278 8.504805 7.776979 9.101938 10.093396 5.282373 2.844282 2.447266 2.462107 0.000000 2.834271 5.391165 6.072422 3.729768 8.183207 7.440185 8.572641 9.610400 4.992099 2.459935 1.408822 2.836742 1.414616 0.000000 2.841023 4.266062 5.835798 3.770779 7.637118 6.912937 8.424704 9.409143 4.476057 2.446283 2.812223 1.410499 1.414308 2.439709 0.000000 1.894964 7.552512 8.901368 6.717450 10.495835 10.056089 11.037658 11.757332 7.638732 5.364443 4.904927 4.802470 2.856973 3.723127 3.579440 0.000000 9.704824 3.289531 2.776650 4.378673 1.107239 2.172840 2.186646 2.817808 3.258765 5.442804 6.585344 5.738054 7.963484 7.753385 7.050704 9.753475 0.000000 11.185420 4.330226 3.454488 5.567886 1.109460 2.163942 2.178113 2.789344 4.315438 6.770436 7.934026 7.091044 9.412267 9.172537 8.456968 11.381998 1.778330 0.000000 10.361360 3.760493 2.105752 4.394646 2.189666 1.107791 2.839357 4.264682 3.304771 5.740198 6.778155 6.328954 8.535306 8.107137 7.734482 10.938317 3.094261 2.521575 0.000000 9.411684 2.399047 2.075495 3.926598 2.182142 1.103426 3.535230 4.749051 2.548183 5.042944 6.313528 5.256515 7.648009 7.500103 6.636728 9.919742 2.502324 2.462390 1.790689 0.000000 11.578740 5.400078 3.460002 5.575751 2.180713 2.813184 1.110123 2.182539 4.753886 6.949540 7.773785 7.729009 9.746049 9.141829 9.102459 11.836190 3.099352 2.537710 2.604653 3.806431 0.000000 10.180742 4.634722 2.824139 4.424422 2.183317 2.849833 1.109664 2.175418 3.854740 5.695605 6.422944 6.537464 8.382127 7.746058 7.839039 10.296769 2.533647 3.095841 3.195610 3.858411 1.780692 0.000000 8.602145 3.245899 1.020407 2.510423 2.985856 2.152326 3.079116 4.539640 2.107635 3.926044 4.690350 4.908466 6.759035 6.083804 6.248278 9.131976 3.354725 3.965070 2.430946 2.979448 3.254834 2.522116 0.000000 11.373082 5.755380 4.744084 6.211985 2.832275 4.289531 2.196568 1.105958 5.448365 7.265757 8.119086 7.770297 9.682713 9.285275 8.983716 11.134667 2.628240 3.143665 4.827987 4.948871 3.107666 2.539027 4.825342 0.000000 12.390502 6.798793 5.229191 6.886067 3.535849 4.791742 2.205116 1.105430 6.236558 8.083756 8.785676 8.820511 10.647563 10.049110 10.079296 12.271058 3.831885 3.808829 4.963732 5.676229 2.532505 2.522283 5.008416 1.787641 0.000000 12.649839 6.398025 5.156315 7.087284 2.836454 4.273312 2.197458 1.106175 6.127026 8.294814 9.233626 8.806594 10.894686 10.487092 10.115295 12.581027 3.183943 2.600884 4.465757 4.917591 2.545998 3.103044 5.252619 1.785225 1.787205 0.000000 6.563887 3.247017 2.459462 1.022210 4.765311 3.932494 4.967715 6.240097 2.086911 2.068897 2.524270 3.376505 4.749977 3.930438 4.515005 7.191603 4.710415 5.799807 4.424381 4.366481 5.344669 4.176070 2.191276 6.235562 6.661055 7.079685 0.000000 5.004676 4.911993 4.727246 2.640230 6.946058 6.194009 7.061069 8.184422 4.048358 2.189060 1.098213 3.452536 3.438426 2.170623 3.910408 5.719953 6.730456 8.001771 6.701656 6.527758 7.489534 6.145680 4.439140 8.036533 8.491358 9.113450 2.286474 0.000000 5.026820 2.183789 4.160094 2.747693 5.725037 4.983141 6.729768 7.748998 2.772602 2.175208 3.441480 1.091194 3.455059 3.927878 2.185957 5.566662 5.166472 6.438309 5.859770 4.562804 7.397199 6.346917 4.827273 7.393108 8.547594 8.322742 3.749048 4.350843 0.000000 2.955053 6.429048 6.915245 4.602030 9.055815 8.328068 9.320484 10.339641 5.934559 3.451927 2.175652 3.931536 2.175481 1.094806 3.432240 3.823692 8.657705 10.076947 8.941757 8.462576 9.855189 8.427336 6.806303 10.028290 10.691803 11.263533 4.618347 2.498702 5.022663 0.000000 2.960794 4.697872 6.547859 4.664702 8.171275 7.482318 9.084945 10.013842 5.155899 3.437346 3.907529 2.169107 2.172171 3.430567 1.095425 3.571978 7.522650 8.902261 8.338721 7.070403 9.796685 8.586049 7.070587 9.537021 10.750743 10.650601 5.489831 5.005677 2.514390 4.334653 0.000000 2.494421 7.031017 8.559299 6.511273 9.970106 9.606751 10.602385 11.260068 7.264356 5.212251 5.040377 4.447623 3.017877 4.058538 3.290566 1.100686 9.162852 10.799096 10.545744 9.402731 11.451301 9.937463 8.891186 10.587398 11.837664 12.028844 7.103907 5.948321 5.044387 4.416833 3.081609 0.000000 2.496067 7.615915 8.720532 6.535339 10.294900 9.931611 10.690136 11.361432 7.547878 5.257085 4.626892 4.959610 3.047154 3.511786 3.930364 1.100675 9.565237 11.234389 10.802235 9.914798 11.490443 9.879841 8.847233 10.736079 11.790563 12.242895 6.886215 5.292299 5.804366 3.452445 4.180147 1.807905 0.000000 2.445326 8.598954 9.994710 7.803920 11.578454 11.140694 12.129633 12.825901 8.721461 6.437414 5.936486 5.835750 3.819631 4.685747 4.551332 1.101771 10.819779 12.451550 12.024077 10.978352 12.935307 11.389506 10.228630 12.179966 13.335524 13.645626 8.270969 6.720858 6.566414 4.646898 4.402329 1.803879 1.805287 0.000000 C12H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2061999999999 AuxInfo=1/0/N:8,16,7,5,11,12,14,15,6,10,13,9,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:34SO1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s10;s10;s1;s11s13;s12s13;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2916126 0.1336034 0.1318325 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46142 LenC2= 7707 LenP2D= 24330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1049.55643617124 -1049.45787239128 0.098563779957 -1049.79451060105 -0.336638209766 -1049.78708992284 0.007420678209 -1049.88284174634 -0.095751823498 -1049.94365462211 -0.060812875772 -1049.94441827289 -0.000763650783 -1049.94461918545 -0.000200912560 -1049.94465026608 -0.000031080625 -1049.94465159277 -0.000001326690 -1049.94486648926 -0.000214896492 -1049.94486660474 -0.000000115486 -1049.94486662699 -0.000000022245 -1049.94486682660 -0.000000199605 -1049.94486683765 -0.000000011051 -1049.94486683881 -0.000000001161 -1049.94486683889 -0.000000000079 -1049.94486683892 -0.000000000030 -1049.94486684 18 1.045531018938e+03 -4.685086339439e+03 1.478732600816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942059. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 4.20D+02 1.36D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 8.64D+01 2.23D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 3.90D-01 4.17D-02. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 1.67D-04 1.45D-03. 62 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 3.01D-08 2.85D-05. 4 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 3.19D-12 1.94D-07. 1 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 7.81D-16 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 475 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.848 -18.843 117.609 10.366 8.213 142.488 396.311 -35.671 186.867 23.315 34.237 289.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1720.600S 2018-04-16T14:48:46.000+02:00 -88.07060 -18.73223 -14.04417 -14.02875 -10.03292 -9.95909 -9.93445 -9.92537 -9.91196 -9.91078 -9.91029 -9.90640 -9.90024 -9.89839 -9.89587 -9.88732 -7.67137 -5.69499 -5.69019 -5.67973 -0.96285 -0.86982 -0.84312 -0.77636 -0.72316 -0.71039 -0.67885 -0.67205 -0.65015 -0.60007 -0.57472 -0.56862 -0.55145 -0.52665 -0.52037 -0.50932 -0.48575 -0.43760 -0.41596 -0.40671 -0.40324 -0.40019 -0.38835 -0.38079 -0.37835 -0.37548 -0.36927 -0.36781 -0.35384 -0.34401 -0.33764 -0.32412 -0.32181 -0.30665 -0.30518 -0.28988 -0.28812 -0.28236 -0.26064 -0.22817 -0.21933 -0.21414 -0.19170 -0.18324 -0.04420 -0.03877 0.00784 0.02032 0.03056 0.03632 0.07174 0.08383 0.09517 0.09732 0.10420 0.11624 0.11960 0.12206 0.13190 0.14367 0.14499 0.14795 0.15837 0.16431 0.16706 0.16837 0.17162 0.18026 0.18640 0.19024 0.19549 0.20967 0.21076 0.22247 0.22702 0.23302 0.24916 0.25360 0.26022 0.26459 0.27060 0.27644 0.28078 0.28331 0.29072 0.30258 0.30651 0.31905 0.32180 0.32660 0.33554 0.34492 0.35649 0.36091 0.36708 0.37745 0.38028 0.38700 0.39143 0.40512 0.41096 0.41757 0.42509 0.42621 0.43932 0.44527 0.46550 0.46698 0.47415 0.48248 0.49676 0.50974 0.51651 0.54063 0.58289 0.59392 0.59799 0.61763 0.62680 0.63645 0.64143 0.67017 0.67728 0.69437 0.74288 0.77026 0.78437 0.79765 0.80703 0.82424 0.84235 0.86712 0.89068 0.90889 0.91393 0.93545 0.94208 0.94693 0.97018 0.99098 1.00700 1.01257 1.03390 1.04484 1.05320 1.06381 1.07709 1.08341 1.08506 1.09141 1.11270 1.11840 1.12435 1.18790 1.19926 1.20900 1.24030 1.30640 1.34055 1.38199 1.43377 1.43982 1.50663 1.71640 5.15459 5.18498 5.21033 7.44547 22.29275 22.39240 22.48690 22.53059 22.55780 22.57441 22.58295 22.63639 22.63786 22.65679 22.69647 22.77975 31.46608 31.51408 41.55589 191.69187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.172028 -0.293688 -0.417285 -0.493667 -0.328732 -0.389273 -0.352846 -0.684305 0.289600 0.485758 -0.442539 -0.331713 -0.242192 -0.208053 -0.204851 -0.841519 0.221425 0.194987 0.207905 0.260683 0.190947 0.190628 0.284372 0.215169 0.215426 0.210900 0.286138 0.215559 0.309838 0.251776 0.248871 0.264609 0.262202 0.251843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N C C C C C C C C C C C C 0.172028 -0.293688 -0.132913 -0.207529 0.087680 0.079314 0.028730 -0.042810 0.289600 0.485758 -0.226980 -0.021875 -0.242192 0.043723 0.044019 -0.062866 0.00000 1.56018499e+00 9.82931971e-01 1.23986873e+00 2.66848432e+02 -1.88432061e+01 1.17609016e+02 1.03664534e+01 8.21297336e+00 1.42488451e+02 -14.2752 -6.2646 -2.6074 -0.0015 0.0006 0.0016 6.1593 17.9838 29.5662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5982 17.9071 29.5116 41.6649 61.4195 67.3358 96.7228 102.0507 130.5738 142.0250 186.5230 210.6478 228.7304 246.7883 250.9882 300.8464 322.0185 353.0938 375.2597 386.2397 412.0539 448.3061 515.0526 524.7666 584.5933 623.7573 638.4883 657.3450 698.7777 704.3903 719.4265 741.8501 818.3584 822.1147 827.1239 858.0560 862.5813 918.2921 946.1864 961.3212 973.0822 984.9995 989.5279 995.0553 997.6954 1051.7214 1078.2109 1108.7490 1112.9919 1122.2633 1135.1885 1183.8484 1209.3986 1227.6700 1259.2073 1269.9923 1286.2457 1290.4286 1310.1256 1336.7427 1347.4268 1353.1790 1367.6881 1390.7692 1401.8035 1443.4394 1448.6629 1458.0011 1460.1341 1472.7800 1475.6437 1478.2049 1484.8437 1488.5282 1501.2999 1584.6172 1607.2674 1646.0208 2955.9473 2975.5458 2977.2427 2991.1400 3001.6219 3006.5001 3045.3524 3072.5449 3074.7816 3078.1370 3107.1571 3130.1493 3131.4816 3145.3388 3156.0402 3193.3797 3524.6823 3556.4618 3.8249 3.4181 4.2204 4.4624 2.1330 3.1396 3.6252 4.3348 2.3341 1.2178 3.7288 3.3695 1.3514 3.8198 2.9407 2.7647 2.1833 3.8284 2.9964 2.7778 2.9782 4.7234 2.6714 2.4786 1.2326 6.7309 6.6874 6.1057 3.4664 8.1331 3.5627 1.2620 3.3791 1.4466 1.9547 2.1009 1.4004 1.7124 1.3479 1.1722 1.7414 1.2811 1.3240 3.6546 3.0972 2.8029 2.7256 2.0664 1.5889 2.6391 1.8737 1.1140 1.8203 1.3628 1.4002 1.9424 1.1134 1.4131 1.2553 1.1315 1.6449 2.9188 1.4134 1.2107 4.4716 1.0584 1.1316 1.0837 1.0556 1.0862 1.8365 1.0447 1.0956 1.8486 2.5719 5.3282 6.0169 4.3626 1.0586 1.0394 1.0580 1.0669 1.0978 1.0278 1.1003 1.1003 1.0997 1.0990 1.0894 1.1061 1.1036 1.0910 1.0949 1.0946 1.0760 1.0772 0.0001 0.0006 0.0022 0.0046 0.0047 0.0084 0.0200 0.0266 0.0234 0.0145 0.0764 0.0881 0.0417 0.1371 0.1091 0.1474 0.1334 0.2812 0.2486 0.2442 0.2979 0.5593 0.4175 0.4022 0.2482 1.5430 1.6063 1.5544 0.9973 2.3776 1.0864 0.4092 1.3333 0.5760 0.7879 0.9114 0.6139 0.8508 0.7110 0.6382 0.9715 0.7324 0.7638 2.1320 1.8164 1.8267 1.8669 1.4967 1.1597 1.9584 1.4226 0.9199 1.5687 1.2102 1.3080 1.8458 1.0853 1.3865 1.2695 1.1912 1.7595 3.1490 1.5577 1.3798 5.1771 1.2992 1.3992 1.3573 1.3259 1.3881 2.3562 1.3450 1.4232 2.4133 3.4154 7.8828 9.1580 6.9640 5.4499 5.4220 5.5255 5.6243 5.8278 5.4735 6.0124 6.1201 6.1256 6.1349 6.1967 6.3855 6.3762 6.3593 6.4255 6.5768 7.8761 8.0275 0.9225 2.3307 2.4778 2.4413 1.5769 6.4389 0.1519 3.8987 1.2397 0.2683 0.2738 2.4002 0.6087 0.6331 1.8340 6.2206 21.8585 1.5520 15.0303 16.7951 0.1310 0.4203 0.1509 78.5248 136.6657 1.7781 0.2790 0.0612 6.0401 7.7746 0.2854 16.0055 2.0492 43.2831 1.9924 4.9567 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