Gaussian 09 GINC-KIMIK2025 CBGUSER 000282198 EM64L-G09RevD.01 25-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 280.2563999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,7,9,6,12,13,10,11,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:37SO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s1s7;s5;s5;s8s10;s8s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25110.inp" -scrdir="/scratch/" chk=000282198.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 000282198 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 9 5 6 7 10 11 22 8 23 24 9 25 26 12 13 27 28 29 12 14 13 15 16 17 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.4452 1.445 1.8069 1.7843 1.5499 1.537 1.556 1.5209 1.5211 1.1103 1.5608 1.1056 1.1106 1.5386 1.1016 1.1022 1.5186 1.5186 1.1067 1.0975 1.0976 1.4214 1.387 1.4199 1.3875 1.3871 1.3874 1.4068 1.0871 1.4063 1.0895 1.4068 1.0872 1.4064 1.0868 1.3937 1.0886 1.3942 1.0888 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 10 10 11 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 12 12 13 1 1 1 7 7 28 5 5 12 5 5 13 8 8 10 8 8 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 4 4 4 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 9 4 9 9 5 6 7 6 7 7 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 12 13 27 13 27 27 7 28 29 28 29 29 12 14 14 13 15 15 10 16 16 11 17 17 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 119.3942 113.4564 111.2711 112.7736 112.3261 81.5335 113.0866 114.4776 89.2565 110.2507 113.8504 114.6234 106.1978 106.9556 111.9288 106.4097 112.7218 112.1937 110.4726 110.8031 111.3356 109.0497 109.1355 105.9162 98.539 113.0505 112.8839 113.1502 113.2738 106.1127 106.8086 106.3042 111.0141 106.3643 112.9648 112.9362 90.6462 115.8945 115.8978 114.5994 114.4945 105.3703 113.266 126.2004 120.5323 113.4813 125.9947 120.524 113.1843 126.4017 120.4139 113.0231 126.4471 120.5256 118.8483 121.0889 120.061 118.8107 120.9153 120.2646 118.8908 121.0415 120.067 118.7794 121.0901 120.1304 120.6442 119.3564 119.9991 120.647 119.3181 120.0341 120.6703 119.342 119.9874 120.7093 119.348 119.9421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 22 22 4 4 10 10 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 13 13 27 27 6 6 12 12 27 27 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 8 8 10 10 8 8 11 11 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 6 7 5 6 7 5 6 7 7 28 29 7 28 29 7 28 29 10 11 22 10 11 22 10 11 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 12 14 12 14 12 14 13 15 13 15 13 15 12 13 27 12 13 27 12 13 27 1 28 29 1 28 29 1 28 29 10 16 10 16 10 16 11 17 11 17 11 17 8 16 8 16 18 30 18 30 8 17 8 17 19 31 19 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 7.2379 134.6452 -108.4874 -132.4408 -5.0335 111.8339 116.8244 -115.7683 1.0991 110.8454 -7.0743 -131.3539 -112.3309 129.7493 5.4697 -1.1115 -119.0312 116.6892 -172.0631 74.6014 -48.6591 58.3426 -54.9929 -178.2534 -72.0992 174.5653 51.3048 -131.1176 107.9163 -9.6864 -2.2744 -123.2405 119.1568 127.7562 6.79 -110.8127 -1.2749 -121.0062 118.531 -116.3011 123.9675 3.5048 115.4608 -4.2706 -124.7333 -58.7688 120.8248 54.9426 -125.4639 178.3258 -2.0807 59.1489 -120.7427 -54.0424 126.066 -177.7548 2.3536 -55.0762 58.1902 -178.6261 66.9277 -179.8058 -56.6221 -177.8015 -64.535 58.6487 1.291 120.3364 -117.7302 120.9478 -120.0069 1.9266 -118.2232 0.8221 122.7556 58.2398 -121.6872 -54.9857 125.0874 -179.4262 0.6469 -57.6508 121.6013 55.9212 -124.8266 -179.6206 -0.3685 -0.45 179.4818 179.9308 -0.1374 -179.5369 0.9499 0.0296 -179.4836 -1.243 179.4554 178.6552 -0.6465 -179.4436 1.6707 0.6719 -178.2138 -179.955 -0.2647 0.1228 179.8132 -179.0644 0.8358 0.1366 -179.9633 0.0894 -179.7101 179.6077 -0.1917 -0.2072 -179.8906 178.6859 -0.9975 -0.0041 179.7713 -179.6975 0.0779 0.329 -179.9485 -179.5722 0.1503 -0.1036 -179.8776 179.6946 -0.0794 -0.2981 179.9811 179.383 -0.3379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 12151 LenP2D= 39739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00428 0.01197 0.01205 0.01414 0.01450 0.01483 0.01637 0.01896 0.02010 0.02052 0.02056 0.02088 0.02092 0.02093 0.02100 0.02130 0.02146 0.02160 0.02167 0.02174 0.02206 0.02276 0.03215 0.03740 0.03825 0.04377 0.04590 0.04783 0.04983 0.05159 0.05231 0.05352 0.05610 0.06538 0.06866 0.07039 0.07605 0.07682 0.08269 0.08563 0.08598 0.09322 0.09750 0.10413 0.11408 0.11591 0.13532 0.15257 0.15966 0.15998 0.15999 0.16000 0.16000 0.16002 0.16005 0.16038 0.17966 0.19310 0.19749 0.22000 0.22001 0.22610 0.22748 0.24201 0.24607 0.24640 0.25292 0.26617 0.27794 0.27967 0.28355 0.28681 0.28841 0.30830 0.32534 0.32681 0.33028 0.33095 0.33427 0.33527 0.33970 0.34067 0.34890 0.34946 0.34958 0.34973 0.35045 0.35143 0.35167 0.35466 0.35744 0.39203 0.41586 0.41631 0.43381 0.44753 0.45622 0.45888 0.46654 0.46692 0.47539 0.48538 0.58500 0.96988 RFO step: Lambda=-4.25312062D-08. 1 2 3 0.00102983 0.00000110 0.00000000 0.00000729 0.00000724 0.00000724 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 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 A77 A78 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.09455 3.08891 3.89930 3.74004 2.92933 2.91251 2.94844 2.89684 2.88891 2.08273 2.98091 2.08863 2.09441 2.92681 2.08322 2.08450 2.88756 2.88627 2.08376 2.07555 2.07821 2.68894 2.65959 2.68276 2.65869 2.65854 2.65855 2.67870 2.07175 2.67688 2.06908 2.67985 2.07166 2.67772 2.07147 2.67267 2.07036 2.67298 2.07005 2.07054 2.07053 2.11036 1.97490 1.93696 2.00577 1.97822 1.29794 1.93042 1.90579 1.52728 1.94572 2.04337 2.06053 1.80615 1.87378 1.94203 1.89052 1.97695 1.96501 1.90026 1.92053 1.93160 1.91747 1.91303 1.88096 1.80904 1.94936 1.92073 1.96292 1.93002 1.89130 1.85929 1.85159 1.92919 1.87980 1.96958 1.96734 1.58648 1.93763 1.84273 2.05380 2.01684 1.97324 1.97384 2.20462 2.10472 1.98041 2.19698 2.10572 1.97366 2.21313 2.09639 1.97054 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0.00009 0.00013 0.00018 -0.00023 -0.00019 -0.00014 0.00201 0.00213 0.00205 0.00153 0.00166 0.00157 0.00184 0.00196 0.00188 -0.00007 0.00000 -0.00003 0.00005 -0.00009 -0.00002 0.00003 -0.00012 -0.00002 -0.00017 0.00007 -0.00008 -0.00006 -0.00006 -0.00005 -0.00016 -0.00017 -0.00016 -0.00002 -0.00003 -0.00002 -0.00208 -0.00267 -0.00286 -0.00216 -0.00275 -0.00294 -0.00208 -0.00267 -0.00286 -0.00005 0.00000 -0.00012 -0.00007 -0.00005 -0.00001 0.00004 0.00012 0.00007 0.00015 0.00001 0.00009 0.00008 0.00004 0.00002 -0.00002 -0.00008 -0.00010 0.00000 -0.00003 -0.00001 -0.00009 0.00013 0.00005 0.00013 0.00006 -0.00003 -0.00010 -0.00002 0.00000 0.00002 0.00005 -0.00012 -0.00011 -0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00002 0.00001 0.00005 0.00008 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 3.09472 3.08897 3.89923 3.73982 2.92931 2.91257 2.94859 2.89680 2.88896 2.08274 2.98085 2.08862 2.09440 2.92690 2.08319 2.08447 2.88758 2.88626 2.08377 2.07555 2.07819 2.68896 2.65957 2.68278 2.65866 2.65852 2.65854 2.67873 2.07175 2.67690 2.06909 2.67986 2.07166 2.67773 2.07148 2.67266 2.07036 2.67297 2.07005 2.07054 2.07054 2.11033 1.97551 1.93668 2.00524 1.97832 1.29819 1.93076 1.90556 1.52747 1.94567 2.04327 2.06047 1.80618 1.87381 1.94205 1.89052 1.97689 1.96500 1.90028 1.92043 1.93151 1.91748 1.91314 1.88102 1.80924 1.94925 1.92065 1.96276 1.92999 1.89146 1.85931 1.85167 1.92918 1.87976 1.96958 1.96731 1.58675 1.93703 1.84330 2.05359 2.01684 1.97329 1.97385 2.20461 2.10473 1.98039 2.19701 2.10571 1.97363 2.21317 2.09638 1.97053 2.21210 2.10013 2.08128 2.10191 2.09989 2.07779 2.10025 2.10496 2.08464 2.10023 2.09831 2.08064 2.10239 2.10014 2.09886 2.09256 2.09174 2.10120 2.09049 2.09144 2.10045 2.09207 2.09066 2.10070 2.09182 2.09063 0.41750 2.56486 -1.64303 -2.10583 0.04153 2.11683 2.27665 -1.85917 0.21612 1.69030 -0.40804 -2.55259 -2.15164 2.03320 -0.11135 -0.21757 -2.31591 1.82273 -3.08111 1.20485 -0.95255 1.07817 -0.91906 -3.07646 -1.36948 2.91649 0.75909 -2.23155 1.94925 -0.12770 -0.09311 -2.19549 2.01075 2.34701 0.24463 -1.83232 -0.27502 -2.39233 1.78934 -2.22891 1.93696 -0.16455 1.65285 -0.46446 -2.56597 -1.05911 2.08078 0.92609 -2.21721 3.11899 -0.02430 1.02505 -2.10379 -0.91498 2.23936 -3.11485 0.03949 -0.94325 1.05631 -3.08886 1.16094 -3.12269 -0.98467 -3.05838 -1.05882 1.07919 0.28683 2.28308 -1.59495 2.39505 -1.89189 0.51327 -1.77105 0.22519 2.63035 1.02432 -2.11245 -0.95608 2.19034 -3.13877 0.00765 -1.01622 2.09377 0.96929 -2.20390 -3.12986 -0.01986 0.00944 -3.13662 -3.13056 0.00656 3.13517 0.00937 -0.00825 -3.13404 -0.03171 3.13922 3.09787 -0.01438 -3.13431 0.02750 0.02088 -3.10050 3.13486 -0.01085 -0.00160 3.13588 -3.11010 0.02724 -0.00223 3.13511 0.00508 -3.13004 3.13090 -0.00423 -0.01107 3.14114 3.11025 -0.02072 -0.00153 3.13576 -3.13902 -0.00172 0.01197 -3.13913 -3.12537 0.00672 -0.00021 -3.13751 3.13492 -0.00238 -0.00535 -3.13744 3.12562 -0.00647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.007457 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.194485e-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 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 9 5 6 7 10 11 22 8 23 24 9 25 26 12 13 27 28 29 12 14 13 15 16 17 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.6376 1.6346 2.0634 1.9791 1.5501 1.5412 1.5602 1.5329 1.5287 1.1021 1.5774 1.1053 1.1083 1.5488 1.1024 1.1031 1.528 1.5273 1.1027 1.0983 1.0997 1.4229 1.4074 1.4197 1.4069 1.4068 1.4068 1.4175 1.0963 1.4165 1.0949 1.4181 1.0963 1.417 1.0962 1.4143 1.0956 1.4145 1.0954 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 10 10 11 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 12 12 13 1 1 1 7 7 28 5 5 12 5 5 13 8 8 10 8 8 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 4 4 4 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 9 4 9 9 5 6 7 6 7 7 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 12 13 27 13 27 27 7 28 29 28 29 29 12 14 14 13 15 15 10 16 16 11 17 17 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 120.915 113.1536 110.9799 114.9223 113.3436 74.3667 110.6047 109.1937 87.5065 111.4814 117.0767 118.0599 103.485 107.3595 111.2698 108.319 113.2708 112.5868 108.8768 110.0381 110.6727 109.863 109.6087 107.7713 103.6502 111.6898 110.05 112.4671 110.5818 108.3633 106.5297 106.0885 110.5343 107.7047 112.8489 112.7201 90.8986 111.0181 105.5804 117.6741 115.5563 113.058 113.0929 126.3155 120.5915 113.4692 125.8778 120.6489 113.0822 126.8031 120.1142 112.9036 126.7428 120.3291 119.2487 120.4287 120.3163 119.0474 120.3337 120.6085 119.4411 120.3334 120.225 119.2113 120.4573 120.331 120.256 119.8962 119.8467 120.3907 119.7773 119.8292 120.347 119.8679 119.7846 120.3614 119.8539 119.7825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 22 22 4 4 10 10 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 13 13 27 27 6 6 12 12 27 27 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 8 8 10 10 8 8 11 11 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 6 7 5 6 7 5 6 7 7 28 29 7 28 29 7 28 29 10 11 22 10 11 22 10 11 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 12 14 12 14 12 14 13 15 13 15 13 15 12 13 27 12 13 27 12 13 27 1 28 29 1 28 29 1 28 29 10 16 10 16 10 16 11 17 11 17 11 17 8 16 8 16 18 30 18 30 8 17 8 17 19 31 19 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 23.9909 147.0247 -94.068 -120.5822 2.4516 121.3589 130.5316 -106.4347 12.4727 96.7122 -23.5285 -146.3976 -123.3996 116.3597 -6.5093 -12.5558 -132.7965 104.3344 -176.5273 69.0411 -54.5675 61.777 -52.6546 -176.2631 -78.4795 167.0889 43.4803 -127.8496 111.6907 -7.3127 -5.3398 -125.7995 115.1971 134.4866 14.027 -104.9764 -15.8726 -137.1927 102.4043 -127.7949 110.885 -9.5181 94.5961 -26.724 -147.1271 -60.6786 119.2198 53.0622 -127.0394 178.7101 -1.3915 58.7296 -120.5312 -52.4235 128.3157 -178.4719 2.2673 -54.0409 60.5255 -176.9759 66.5266 -178.907 -56.4084 -175.2308 -60.6644 61.8342 16.5535 130.9638 -91.22 137.3501 -108.2396 29.5765 -101.3545 13.0558 150.872 58.6916 -121.0341 -54.773 125.5013 -179.8354 0.4389 -58.2273 119.9574 55.5325 -126.2827 -179.3281 -1.1433 0.5361 -179.7178 -179.3688 0.3773 179.6364 0.5426 -0.4722 -179.566 -1.816 179.8692 177.4877 -0.8271 -179.5902 1.572 1.198 -177.6398 179.6154 -0.6218 -0.0929 179.67 -178.1886 1.5669 -0.1259 179.6296 0.2896 -179.3378 179.3845 -0.243 -0.6332 179.9737 178.2014 -1.1917 -0.0878 179.6658 -179.8509 -0.0973 0.6869 -179.8582 -179.0689 0.386 -0.0107 -179.7645 179.617 -0.1369 -0.3086 -179.764 179.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2563999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,7,9,6,12,13,10,11,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:37SO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s1s7;s5;s5;s8s10;s8s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445151 0.000000 1.445032 2.495297 0.000000 1.806905 2.726205 2.715591 0.000000 2.804192 2.996614 3.900880 1.549922 0.000000 2.815830 3.928784 3.006248 1.537047 2.532576 0.000000 2.369181 3.326438 3.352897 1.555984 2.602623 2.603179 0.000000 4.002854 4.785572 4.284832 2.544911 2.620059 1.560754 3.759146 0.000000 1.784320 2.672677 2.689026 2.345065 3.471258 3.460539 1.538602 4.810739 0.000000 4.111170 4.487569 5.099830 2.455704 1.520886 2.877993 3.107733 2.454824 4.402752 0.000000 3.300985 3.286443 4.036658 2.467997 1.521079 2.857869 3.891414 2.451304 4.526340 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3.849922 4.896550 6.155201 4.296874 6.470961 4.683989 2.404833 4.894393 2.786376 5.655379 1.406258 6.001609 2.434018 6.638683 0.000000 6.691376 7.246723 7.495109 4.901280 4.299858 4.701673 5.174918 3.851074 6.684217 2.786395 4.894929 2.405966 4.679133 2.433095 6.007270 1.406759 5.646496 1.393679 6.787165 0.000000 5.350073 5.217586 5.478035 4.930573 4.299693 4.684063 6.472649 3.850178 6.923747 4.885488 2.785665 4.681944 2.404458 5.985223 2.433175 5.654567 1.406361 6.772035 1.394238 6.630888 0.000000 2.950851 2.706912 4.269547 2.218205 1.110321 3.513189 2.825038 3.729964 3.425451 2.202369 2.195999 3.425490 3.421945 2.770844 2.757895 4.623360 4.618219 4.165221 4.151983 4.908900 4.898661 0.000000 3.462937 4.721649 3.574552 2.189042 3.303364 1.105589 2.609938 2.187391 3.608478 3.306667 3.876914 2.754585 3.431586 4.406794 5.196459 3.570867 4.533641 4.952499 5.979994 4.608122 5.708393 4.219396 0.000000 2.766877 3.928233 2.419943 2.199590 3.284658 1.110631 3.288773 2.192235 3.723938 3.887200 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7.188805 7.535458 3.562656 4.619575 4.756123 2.988408 2.431064 6.593241 0.000000 2.469643 3.509729 2.836365 3.121655 4.436369 3.888832 2.229845 5.376475 1.097553 5.264941 5.419695 5.716489 5.875049 5.992687 6.234741 6.764811 7.015557 7.005605 7.324727 7.343127 7.665976 4.497971 3.813028 3.984107 2.427030 3.003015 6.081587 1.745743 0.000000 5.241860 5.238795 6.521275 3.940885 2.862058 4.833651 3.955648 4.614095 5.092209 2.159376 3.963801 3.431753 4.770451 1.087143 4.662157 3.915380 5.976063 2.166340 5.894415 3.415266 6.450847 2.593569 5.131686 5.837604 4.506135 3.133639 5.561232 5.119836 6.044863 0.000000 3.986848 3.112997 4.890932 3.929389 2.856719 4.791961 5.058910 4.610687 5.247923 3.978525 2.159943 4.791916 3.431508 4.683861 1.089494 6.012579 3.918570 5.932213 2.170001 6.495934 3.418926 2.575482 5.809750 5.037347 6.019707 5.081385 5.558894 5.392672 6.249601 4.559649 0.000000 6.556105 7.348825 6.959739 4.822166 4.616890 3.964044 5.436995 2.863744 6.852153 3.430565 4.780659 2.159033 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6.112934 2.456552 5.764996 1.416986 6.922527 1.414480 6.772115 0.000000 3.105915 2.920432 4.532523 2.203889 1.102133 3.517570 2.826754 3.725321 3.720378 2.213497 2.201369 3.430918 3.423169 2.804625 2.779614 4.647985 4.637803 4.208950 4.183420 4.953769 4.934579 0.000000 3.622523 5.058095 3.889885 2.182739 3.331553 1.105257 2.691261 2.212382 3.474287 3.323628 3.897727 2.777497 3.454144 4.430918 5.224686 3.606604 4.563191 4.991091 6.016459 4.648866 5.744084 4.229239 0.000000 2.771438 4.223203 2.511605 2.193130 3.268075 1.108315 3.289185 2.211350 3.545529 3.885288 3.221467 3.459493 2.715101 5.229423 4.294525 4.597101 3.534736 6.043261 4.853843 5.781522 4.541125 4.154261 1.788217 0.000000 3.453086 4.542798 4.435731 2.218331 3.332971 2.767804 1.102391 3.923559 2.217885 3.420470 4.594375 3.751798 4.851057 3.986123 5.773456 4.548329 6.186524 4.743870 6.936932 4.988413 7.112629 3.678072 2.354110 3.503112 0.000000 3.107833 3.542757 4.574725 2.198005 2.673677 3.519177 1.103071 4.436746 2.194706 3.127753 4.122549 4.077014 4.884671 3.444542 5.021464 5.056964 6.248077 4.564704 6.358760 5.257939 6.878340 2.464270 3.625078 4.237656 1.788357 0.000000 4.961409 6.104819 4.981678 3.502329 3.725937 2.219104 4.707822 1.102677 5.602156 3.424455 3.418105 2.204380 2.202192 4.645288 4.639648 2.801176 2.797098 4.951963 4.944280 4.206029 4.200198 4.827932 2.536437 2.568301 4.621413 5.394594 0.000000 2.585081 3.045063 3.714153 3.327085 4.331546 4.439037 2.277114 5.804869 1.098334 5.269078 5.371980 5.992588 6.093947 5.846042 5.998736 7.109390 7.261266 6.991160 7.187244 7.550239 7.745922 4.088484 4.541551 4.603307 2.958980 2.458013 6.644806 0.000000 2.509109 3.787156 2.958840 3.011004 4.455891 3.487681 2.253395 5.041285 1.099739 5.238810 5.301093 5.523708 5.597021 6.086672 6.167879 6.577417 6.683219 7.060446 7.173403 7.275474 7.401142 4.664388 3.362550 3.448077 2.497944 3.107030 5.651353 1.833556 0.000000 5.460541 5.444129 6.872003 3.911463 2.885113 4.856358 4.005960 4.640822 5.375250 2.178434 4.030151 3.453768 4.828492 1.096320 4.765552 3.941317 6.068904 2.186351 6.016866 3.449881 6.573178 2.624384 5.152343 5.837855 4.292300 3.308854 5.584450 5.679509 6.248714 0.000000 3.949457 3.200844 4.841829 3.945584 2.871036 4.806189 5.038487 4.631285 5.460422 4.044621 2.175824 4.846410 3.448594 4.787286 1.094911 6.095343 3.941893 6.051370 2.187433 6.609870 3.450974 2.592878 5.828203 4.987568 5.966749 4.909897 5.574966 5.796742 6.286509 4.658548 0.000000 6.751807 7.727452 7.200067 4.812380 4.643690 3.992472 5.574325 2.889243 6.891196 3.448483 4.827354 2.176880 4.009186 3.941301 6.079162 1.096273 4.732356 3.450502 6.573582 2.185879 5.997341 5.588279 3.846784 4.804631 5.184753 5.932672 2.624303 7.823451 7.072202 5.037579 6.853198 0.000000 5.668635 6.405527 5.391804 4.878061 4.644038 3.980335 6.392336 2.889837 7.014595 4.828984 3.448049 4.014394 2.178126 6.068630 3.943452 4.733355 1.096177 6.564102 3.450490 5.992666 2.185918 5.580656 4.756406 3.804538 6.668531 6.976036 2.621952 7.963289 7.172671 6.830400 5.037901 4.601532 0.000000 7.489267 7.777678 8.712390 5.600581 4.796790 6.010543 5.667644 5.439181 7.194340 3.430964 5.724492 3.919731 6.014022 2.181230 6.640509 3.447867 7.127215 1.095585 7.660373 2.177824 7.873268 4.936369 5.992825 7.097752 5.490261 5.181674 6.035889 7.637024 7.858297 2.516981 6.785498 4.352789 7.603373 0.000000 5.546590 5.061081 5.772997 5.673748 4.785417 5.967632 7.045381 5.431830 7.361936 5.728964 3.427043 6.028034 3.913948 6.638370 2.178948 7.145884 3.446757 7.669842 1.095425 7.892949 2.177650 4.907783 7.064394 5.839753 7.873221 7.156047 6.027975 7.848178 7.971560 6.752907 2.518152 7.621251 4.352501 8.476242 0.000000 7.994527 8.684646 8.842101 5.938243 5.438532 5.684778 6.291668 4.797590 7.809864 3.913457 6.021769 3.432546 5.705422 3.446178 7.152231 2.181550 6.602980 2.177235 7.882756 1.095682 7.639584 6.037707 5.483421 6.700702 5.860469 6.236788 4.933790 8.526821 8.197497 4.352402 7.653599 2.515630 6.717462 2.503841 8.832861 0.000000 6.243986 6.396855 6.011380 6.022903 5.432579 5.657055 7.571076 4.794512 7.989615 6.021909 3.910936 5.714645 3.429537 7.138445 3.446555 6.611458 2.180381 7.874709 2.177357 7.642213 1.095680 6.017752 6.652916 5.379157 8.147650 7.962600 4.929403 8.741308 8.335239 7.614361 4.353478 6.726300 2.515979 8.812479 2.503603 8.443865 0.000000 0.4048468 0.2861176 0.2117136 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= 245 245 245 246 246 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 12073 LenP2D= 39226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.34D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.03479021556 -1242.07988418020 -0.045093964646 -1242.43925587014 -0.359371689935 -1242.42338984467 0.015866025467 -1242.57897441672 -0.155584572051 -1242.59701527314 -0.018040856414 -1242.60059156047 -0.003576287336 -1242.60074842557 -0.000156865096 -1242.60076388612 -0.000015460546 -1242.60076896602 -0.000005079906 -1242.60100449533 -0.000235529312 -1242.60100502199 -0.000000526652 -1242.60100501023 0.000000011755 -1242.60100536699 -0.000000356762 -1242.60100538683 -0.000000019839 -1242.60100538881 -0.000000001980 -1242.60100538899 -0.000000000179 -1242.60100538903 -0.000000000044 -1242.60100538905 -0.000000000011 -1242.60100539 19 1.239421860187e+03 -6.675329110997e+03 2.311253579438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88965050e+00 -7.34703012e-01 1.73336008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.086495798 -0.051417102 0.004817279 -0.073652667 0.057414040 -0.172560260 -0.103287172 0.032418347 0.163009285 0.062221024 0.006046270 0.007457023 -0.000843221 0.005418521 -0.008379473 -0.003978562 0.001853362 0.013758310 0.020249439 -0.010463901 0.000230665 0.001357623 0.002994337 0.000000959 0.019062442 -0.064784838 -0.004311924 -0.009612501 -0.000657887 0.008793594 0.003377035 -0.004795758 0.006165881 -0.009872595 -0.001463098 -0.000149555 0.002898285 -0.009673020 -0.000680473 0.003067307 -0.003181700 -0.005759190 -0.004668827 0.001133333 -0.008061739 0.005625430 0.001552965 0.003374568 -0.001324114 0.005976093 0.003266403 0.004912526 -0.004456633 -0.010535015 -0.005563576 0.001772950 -0.010363006 0.009961161 0.002719968 0.006802667 -0.000893416 0.010384019 0.006793453 0.000519640 0.000893254 0.004922377 0.000136280 -0.000612523 -0.002112098 0.000142771 -0.000339014 -0.003162763 -0.001395305 0.001657251 0.000367863 -0.001345586 0.002154939 -0.001167190 -0.000770512 -0.001290153 -0.002170031 -0.003311976 0.006591812 -0.005589334 -0.003819218 0.006091680 0.006405191 -0.002200820 -0.002348665 -0.005290030 -0.000885753 -0.002306720 -0.002651854 0.000890229 0.002389267 0.005406156 0.001864504 0.001871362 0.005593755 0.003993664 -0.001201988 -0.002786864 -0.002640636 0.002938440 -0.002569444 0.005001774 0.000167933 0.000529585 -0.001710474 0.004552859 0.000605228 0.172560260 0.029722943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.68748658114 -1242.68758835925 -0.000101778107 -1242.68756490821 0.000023451032 -1242.68758943069 -0.000024522475 -1242.68785223268 -0.000262801994 -1242.68785211918 0.000000113506 -1242.68785259964 -0.000000480468 -1242.68785288105 -0.000000281409 -1242.68785329838 -0.000000417328 -1242.68785330955 -0.000000011164 -1242.68785331038 -0.000000000837 -1242.68785331078 -0.000000000394 -1242.68785331081 -0.000000000029 -1242.68785331086 -0.000000000055 -1242.68785331 14 1.237358207764e+03 -6.569354994487e+03 2.259944146105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.23838 0.51640 0.24164 0.51563 0.25535 0.51557 0.25628 0.51567 0.25594 0.51589 0.25784 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 S O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.951596 -0.548365 -0.547213 0.029183 -0.699329 -0.510232 -0.485990 -0.587702 -0.561142 0.437644 0.413916 0.412000 0.406809 -0.483356 -0.449090 -0.468825 -0.463748 -0.238701 -0.236323 -0.232876 -0.230311 0.297601 0.243612 0.310825 0.265045 0.254590 0.254568 0.284598 0.275566 0.247722 0.258549 0.245588 0.241960 0.229020 0.228142 0.228390 0.226279 0.00000 2.25722374e+00 -7.25475674e-01 4.29078572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7373 -1.8440 1.0906 6.1242 -148.0930 -114.0312 -125.1608 -5.7952 2.4203 1.7615 -18.9980 15.0638 3.9342 -5.7952 2.4203 1.7615 199.8470 23.9578 -12.5093 -22.4035 36.2873 -14.0599 48.6254 24.1499 6.9260 20.4518 -3923.5701 -2468.5632 -942.3245 -200.2955 41.8541 -104.5669 26.0023 24.7928 28.4999 -1071.7026 -839.7363 -588.8835 11.7876 11.4444 -80.9004 0 -1242.6878533 5.18E-9 2.47E-5 -14.1245602,11.1995949,2.9249653,-4.3085575,1.7994111,1.3096042 C01 [X(C18H16O2S1)] 2.2572237 -0.7254757 0.4290786 @ 0.000038785 -0.000024991 0.000142158 -0.000041405 0.000005387 -0.000079520 0.000019358 0.000010857 -0.000020128 -0.000057662 0.000031081 -0.000093043 0.000056945 -0.000003674 0.000027665 -0.000013278 0.000022285 0.000065142 0.000066543 -0.000034203 0.000010004 -0.000008583 -0.000016879 -0.000012908 -0.000044539 0.000014309 -0.000021437 -0.000015084 -0.000010124 -0.000008696 -0.000016103 0.000005742 -0.000014740 0.000010118 0.000005685 0.000010060 0.000011694 0.000002357 0.000014790 -0.000012994 0.000001667 -0.000001222 0.000011486 -0.000008560 0.000015418 -0.000005190 -0.000004766 -0.000003035 0.000009219 -0.000007108 -0.000000567 0.000006791 -0.000003997 -0.000001850 0.000001416 0.000012692 0.000000997 0.000004485 -0.000008790 -0.000003634 0.000003704 0.000007141 0.000001385 -0.000004192 0.000000563 -0.000004230 0.000001276 -0.000009446 -0.000012458 0.000001182 0.000000290 -0.000012037 -0.000020700 0.000002088 0.000008679 -0.000027627 0.000011649 -0.000004129 0.000001955 -0.000002301 0.000003700 -0.000005534 0.000011339 -0.000013476 0.000006812 -0.000003367 0.000000189 -0.000001334 -0.000005587 -0.000005352 0.000000584 0.000008615 -0.000004676 0.000004660 -0.000007114 0.000003364 0.000005688 0.000003167 0.000007224 -0.000002718 -0.000006906 -0.000005157 0.000004318 0.000004699 0.000002233 0.000001503 -0.000007633 0.000000783 0.000008421 0.000003832 0.000008502 280.2563999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,7,9,6,12,13,10,11,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:37SO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s1s7;s5;s5;s8s10;s8s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000282198 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2563999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,7,9,6,12,13,10,11,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:37SO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s1s7;s5;s5;s8s10;s8s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25939.inp" -scrdir="/scratch/" chk=000282198-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 000282198 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000477 0.000097 0.050736 0.015501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.519175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.3647949098 250 580 250 78 78 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.2563999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,7,9,6,12,13,10,11,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:37SO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s1s7;s5;s5;s8s10;s8s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637568 0.000000 1.634582 2.846739 0.000000 2.063422 3.097832 3.126040 0.000000 2.985281 3.310795 4.167306 1.550133 0.000000 2.953673 4.288662 3.259636 1.541232 2.555013 0.000000 2.532182 3.463578 3.773298 1.560245 2.653126 2.659337 0.000000 4.128856 5.154711 4.436878 2.537088 2.623285 1.577428 3.842235 0.000000 1.979143 2.986543 3.025330 2.444118 3.693285 3.386658 1.548802 4.816146 0.000000 4.317048 4.801191 5.397103 2.420962 1.532939 2.892699 3.190262 2.462611 4.584285 0.000000 3.362948 3.595115 4.093333 2.480744 1.528747 2.873203 3.922978 2.456815 4.674188 2.481956 0.000000 4.802444 5.614260 5.513263 2.840407 2.466923 2.488916 3.795656 1.528030 5.122614 1.422928 2.854671 0.000000 3.984352 4.638910 4.268676 2.901894 2.465998 2.481211 4.436048 1.527348 5.215251 2.852671 1.419654 2.467218 0.000000 5.376297 5.643786 6.624459 3.559322 2.624133 4.192795 3.866978 3.787810 5.344669 1.407393 3.671511 2.458414 4.176109 0.000000 3.880143 3.574573 4.537258 3.623654 2.614860 4.159822 4.955285 3.782455 5.469577 3.675890 1.406917 4.186766 2.455854 4.639953 0.000000 6.148730 6.987568 6.817902 4.136175 3.788726 3.641762 4.842823 2.624821 6.251581 2.452071 4.176819 1.406838 3.650822 2.845031 5.435190 0.000000 4.931204 5.486687 4.864562 4.210561 3.787880 3.626118 5.764752 2.623520 6.385463 4.176834 2.451874 3.655356 1.406844 5.422991 2.847329 4.606773 0.000000 6.610934 7.016661 7.748215 4.660629 3.893296 4.964067 4.900977 4.344217 6.438747 2.437129 4.772888 2.824181 4.966564 1.417509 5.793291 2.457234 6.103560 0.000000 4.849959 4.623893 5.104109 4.737446 3.883253 4.928386 6.176500 4.337219 6.599693 4.773409 2.433375 4.975648 2.818571 5.784841 1.416545 6.113778 2.456574 6.790034 0.000000 6.937095 7.593740 7.830714 4.891094 4.343460 4.742400 5.314065 3.893588 6.832208 2.817803 4.974631 2.439568 4.755832 2.455591 6.126990 1.418114 5.760091 1.414317 6.931441 0.000000 5.305138 5.477849 5.254410 4.973794 4.337394 4.715551 6.517246 3.889225 6.998143 4.973425 2.815277 4.762599 2.435737 6.112934 2.456552 5.764996 1.416985 6.922527 1.414480 6.772115 0.000000 3.105915 2.920432 4.532523 2.203889 1.102132 3.517571 2.826754 3.725321 3.720378 2.213497 2.201370 3.430918 3.423169 2.804626 2.779614 4.647985 4.637803 4.208951 4.183420 4.953769 4.934579 0.000000 3.622523 5.058095 3.889884 2.182738 3.331552 1.105255 2.691261 2.212381 3.474287 3.323628 3.897726 2.777497 3.454142 4.430919 5.224685 3.606604 4.563191 4.991091 6.016458 4.648865 5.744083 4.229239 0.000000 2.771437 4.223203 2.511605 2.193130 3.268075 1.108315 3.289185 2.211350 3.545529 3.885288 3.221467 3.459493 2.715101 5.229424 4.294525 4.597102 3.534736 6.043261 4.853843 5.781522 4.541125 4.154261 1.788216 0.000000 3.453086 4.542799 4.435731 2.218331 3.332971 2.767804 1.102391 3.923559 2.217886 3.420471 4.594375 3.751797 4.851057 3.986124 5.773456 4.548329 6.186524 4.743869 6.936933 4.988413 7.112629 3.678072 2.354111 3.503112 0.000000 3.107832 3.542758 4.574725 2.198005 2.673677 3.519177 1.103070 4.436745 2.194706 3.127753 4.122549 4.077013 4.884671 3.444543 5.021463 5.056964 6.248076 4.564704 6.358761 5.257939 6.878339 2.464270 3.625077 4.237656 1.788356 0.000000 4.961410 6.104820 4.981679 3.502329 3.725937 2.219105 4.707822 1.102678 5.602156 3.424456 3.418104 2.204380 2.202192 4.645288 4.639648 2.801176 2.797098 4.951963 4.944280 4.206029 4.200197 4.827933 2.536438 2.568302 4.621414 5.394594 0.000000 2.585080 3.045063 3.714152 3.327085 4.331546 4.439037 2.277115 5.804869 1.098334 5.269078 5.371980 5.992588 6.093947 5.846042 5.998735 7.109390 7.261266 6.991160 7.187244 7.550240 7.745922 4.088484 4.541550 4.603306 2.958980 2.458013 6.644806 0.000000 2.509110 3.787157 2.958840 3.011005 4.455891 3.487681 2.253396 5.041285 1.099739 5.238811 5.301093 5.523707 5.597020 6.086673 6.167879 6.577416 6.683219 7.060446 7.173404 7.275474 7.401142 4.664388 3.362549 3.448076 2.497944 3.107030 5.651353 1.833557 0.000000 5.460541 5.444129 6.872003 3.911463 2.885113 4.856358 4.005960 4.640821 5.375250 2.178434 4.030151 3.453768 4.828492 1.096321 4.765552 3.941317 6.068903 2.186352 6.016865 3.449882 6.573177 2.624384 5.152343 5.837855 4.292300 3.308854 5.584450 5.679508 6.248714 0.000000 3.949457 3.200844 4.841829 3.945584 2.871036 4.806190 5.038487 4.631285 5.460422 4.044620 2.175825 4.846410 3.448595 4.787286 1.094912 6.095343 3.941893 6.051370 2.187433 6.609871 3.450974 2.592878 5.828202 4.987568 5.966749 4.909897 5.574967 5.796742 6.286510 4.658548 0.000000 6.751808 7.727452 7.200067 4.812380 4.643691 3.992472 5.574325 2.889244 6.891196 3.448484 4.827354 2.176880 4.009186 3.941301 6.079162 1.096273 4.732357 3.450501 6.573582 2.185879 5.997341 5.588279 3.846784 4.804631 5.184753 5.932671 2.624303 7.823451 7.072202 5.037579 6.853198 0.000000 5.668635 6.405528 5.391805 4.878062 4.644038 3.980335 6.392335 2.889838 7.014595 4.828984 3.448049 4.014395 2.178126 6.068631 3.943452 4.733355 1.096178 6.564102 3.450490 5.992666 2.185917 5.580657 4.756406 3.804539 6.668532 6.976036 2.621952 7.963290 7.172671 6.830400 5.037902 4.601533 0.000000 7.489267 7.777678 8.712390 5.600581 4.796790 6.010542 5.667644 5.439181 7.194340 3.430964 5.724491 3.919730 6.014021 2.181230 6.640508 3.447866 7.127214 1.095585 7.660372 2.177824 7.873267 4.936369 5.992825 7.097752 5.490261 5.181674 6.035888 7.637024 7.858296 2.516981 6.785498 4.352788 7.603373 0.000000 5.546590 5.061081 5.772998 5.673748 4.785418 5.967633 7.045381 5.431830 7.361936 5.728964 3.427043 6.028034 3.913949 6.638370 2.178949 7.145884 3.446757 7.669842 1.095425 7.892949 2.177650 4.907784 7.064394 5.839753 7.873222 7.156047 6.027975 7.848178 7.971561 6.752907 2.518152 7.621251 4.352500 8.476242 0.000000 7.994528 8.684646 8.842102 5.938244 5.438533 5.684778 6.291668 4.797591 7.809865 3.913458 6.021769 3.432547 5.705422 3.446178 7.152231 2.181550 6.602981 2.177235 7.882756 1.095682 7.639585 6.037707 5.483422 6.700703 5.860470 6.236788 4.933790 8.526821 8.197498 4.352402 7.653599 2.515630 6.717462 2.503840 8.832861 0.000000 6.243986 6.396855 6.011381 6.022903 5.432579 5.657056 7.571076 4.794512 7.989615 6.021908 3.910936 5.714645 3.429538 7.138445 3.446555 6.611458 2.180381 7.874709 2.177357 7.642214 1.095680 6.017752 6.652916 5.379158 8.147650 7.962600 4.929403 8.741308 8.335240 7.614361 4.353478 6.726300 2.515978 8.812478 2.503603 8.443865 0.000000 C18H16O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.2563999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,7,9,6,12,13,10,11,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:37SO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s1s7;s5;s5;s8s10;s8s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4048468 0.2861176 0.2117136 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= 13203 NPrTT= 66918 LenC2= 12073 LenP2D= 39226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.34D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.10029431162 -1241.75610359010 0.344190721516 -1242.21289298064 -0.456789390545 -1242.14685194225 0.066041038398 -1242.63103726429 -0.484185322041 -1242.62568094091 0.005356323377 -1242.55474173510 0.070939205814 -1242.68305472419 -0.128312989096 -1242.68797211748 -0.004917393285 -1242.68807921063 -0.000107093155 -1242.68812984717 -0.000050636533 -1242.68813621898 -0.000006371811 -1242.68778028551 0.000355933469 -1242.68778062466 -0.000000339151 -1242.68778024093 0.000000383731 -1242.68778103914 -0.000000798212 -1242.68778138377 -0.000000344633 -1242.68778138666 -0.000000002886 -1242.68778138750 -0.000000000843 -1242.68778138779 -0.000000000288 -1242.68778138776 0.000000000029 -1242.68778138784 -0.000000000074 -1242.68778139 22 1.237358756412e+03 -6.569356237532e+03 2.259944904822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128482. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.22D+02 9.67D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.79D+02 3.68D+00. 111 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.57D-01 1.65D-01. 111 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.82D-04 2.81D-03. 86 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.08D-07 2.28D-05. 11 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.21D-11 4.17D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.31D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 544 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.805 24.440 213.715 11.433 -11.822 186.777 462.535 83.450 391.826 43.088 -48.959 475.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4237.900S 2018-04-25T05:18:06.000+02:00 -88.25932 -18.75760 -18.75547 -9.97405 -9.95080 -9.93963 -9.93746 -9.93198 -9.92644 -9.92392 -9.92349 -9.91784 -9.91680 -9.91647 -9.91629 -9.91606 -9.91573 -9.90723 -9.90640 -9.90529 -9.90456 -7.85258 -5.87314 -5.87112 -5.86805 -0.94858 -0.86387 -0.83508 -0.78345 -0.77910 -0.74519 -0.72181 -0.68242 -0.68126 -0.67522 -0.65676 -0.62316 -0.59871 -0.58244 -0.55536 -0.54617 -0.54422 -0.52209 -0.48061 -0.47763 -0.46692 -0.46040 -0.44457 -0.42775 -0.41880 -0.41723 -0.40397 -0.40264 -0.39338 -0.38833 -0.38143 -0.38087 -0.37515 -0.37016 -0.35761 -0.35278 -0.34687 -0.34173 -0.33140 -0.32429 -0.31488 -0.31296 -0.30719 -0.29269 -0.28875 -0.23928 -0.23693 -0.23424 -0.23233 -0.22673 -0.22478 -0.21608 -0.21319 -0.08941 -0.06188 -0.05055 -0.04409 -0.03387 -0.03043 -0.00331 0.00995 0.05877 0.07253 0.08228 0.08532 0.09089 0.10040 0.10264 0.10618 0.11385 0.11627 0.12048 0.12233 0.13010 0.13402 0.13811 0.14234 0.14869 0.16349 0.16970 0.17481 0.18213 0.18490 0.18722 0.19541 0.20353 0.21108 0.21682 0.21952 0.22800 0.23701 0.23938 0.25423 0.25633 0.26190 0.27104 0.27480 0.27986 0.28399 0.30023 0.30166 0.31417 0.31796 0.32272 0.32570 0.33390 0.33715 0.34592 0.35109 0.35636 0.36135 0.36379 0.36477 0.36779 0.37633 0.37873 0.38929 0.39369 0.40212 0.40520 0.40956 0.41858 0.43512 0.43629 0.45141 0.45674 0.46876 0.47643 0.47840 0.48395 0.49610 0.49974 0.51571 0.52709 0.53852 0.53916 0.54919 0.55850 0.57234 0.58942 0.59681 0.60344 0.61392 0.62231 0.63162 0.63895 0.64412 0.65530 0.66609 0.66807 0.68297 0.69745 0.71876 0.72226 0.74173 0.75152 0.76952 0.77391 0.78587 0.81518 0.83388 0.85684 0.87156 0.88238 0.89157 0.89687 0.92598 0.92809 0.93370 0.94040 0.94977 0.96488 0.98712 1.00660 1.03022 1.03059 1.04686 1.05453 1.06609 1.09123 1.11287 1.12256 1.13252 1.15951 1.16984 1.18988 1.20581 1.20937 1.25975 1.26563 1.29674 1.31760 1.32563 1.34970 1.39451 1.44414 1.46815 1.48856 1.52811 1.65429 5.12640 5.13130 5.15479 7.36366 22.28214 22.40385 22.48156 22.51856 22.55879 22.56095 22.57455 22.59250 22.62955 22.65179 22.67051 22.69509 22.69662 22.70542 22.70983 22.74489 22.79592 22.81103 41.43388 41.44857 191.59478 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 S O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.951699 -0.548422 -0.547251 0.029348 -0.699214 -0.510428 -0.486004 -0.587559 -0.561111 0.437992 0.414254 0.411961 0.406620 -0.483416 -0.449176 -0.468980 -0.463725 -0.238792 -0.236319 -0.232890 -0.230346 0.297507 0.243630 0.310799 0.265042 0.254565 0.254523 0.284576 0.275540 0.247666 0.258510 0.245603 0.241932 0.229048 0.228145 0.228376 0.226296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O C C C C C C C C C C C C C C C C C C 0.951699 -0.548422 -0.547251 0.029348 -0.401706 0.044001 0.033603 -0.333036 -0.000996 0.437992 0.414254 0.411961 0.406620 -0.235750 -0.190666 -0.223377 -0.221793 -0.009744 -0.008174 -0.004514 -0.004050 0.00000 -2.07131421e+00 -1.15044042e+00 -4.38668716e-01 2.40804669e+02 2.44400084e+01 2.13714514e+02 1.14326097e+01 -1.18224730e+01 1.86777500e+02 -9.5878 -6.7591 0.0013 0.0023 0.0023 9.4623 36.4732 49.2800 62.1822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1543 49.2551 62.1717 73.8702 129.9763 135.7650 151.8731 164.8374 197.2335 230.7955 235.0863 274.5239 314.0730 336.3349 346.9130 367.9505 379.7822 402.2928 432.1854 444.9261 480.8748 504.1006 514.0182 562.1945 577.4873 583.9141 616.4738 631.3979 647.6828 718.7863 745.5022 752.9122 756.7797 767.9126 775.3468 791.2543 797.7773 822.4820 830.8461 848.8653 876.0110 880.3909 886.8006 909.0268 932.6004 944.9703 949.2392 961.1189 977.5892 985.9850 986.6893 988.7935 1015.0969 1023.5595 1027.2155 1068.6841 1092.3209 1116.7958 1133.1367 1142.6802 1162.9583 1171.3069 1172.9798 1174.0346 1185.0028 1187.4287 1199.7615 1205.7215 1213.1528 1221.9321 1256.5225 1267.0968 1285.1423 1303.3108 1322.0035 1335.4647 1393.2278 1396.2959 1422.0659 1445.0435 1451.0623 1455.3908 1461.4620 1463.5134 1479.6233 1593.5887 1601.0513 1611.1186 1620.9765 2977.1958 3027.8689 3044.7043 3059.4560 3067.4323 3068.3352 3094.2995 3122.0490 3123.6037 3127.7828 3136.2702 3142.2697 3149.3784 3162.4050 3165.5494 3171.5935 5.8462 5.5232 4.9207 4.8763 6.4596 4.2641 4.2409 4.1195 3.8596 3.4948 4.9991 7.2244 6.4309 3.0680 4.2973 4.2190 4.5550 3.4728 4.4134 3.1390 6.3543 4.7487 4.3936 6.3604 3.7168 3.6287 4.8143 5.1890 6.2007 2.6477 2.6761 2.0837 2.3452 1.6634 2.0930 3.3438 3.0395 2.8247 4.6870 3.2946 1.6670 1.5665 1.7867 4.9350 2.9296 1.5160 1.4709 2.7795 2.3852 2.3983 1.3249 1.3662 1.7644 2.2206 2.0741 2.5764 2.0831 1.7653 1.2667 2.0914 2.0996 1.0903 1.5060 1.4841 1.2461 1.4078 1.2682 1.9582 1.7845 2.0611 1.5934 1.6617 1.3764 1.3983 1.4000 1.5812 6.8241 6.6425 1.1036 2.3216 2.4522 1.1158 1.9931 1.1873 2.6419 6.3510 7.0281 7.0023 7.1588 1.0623 1.0594 1.1002 1.0881 1.0571 1.0876 1.1047 1.0860 1.0866 1.0897 1.0893 1.0940 1.0944 1.1003 1.1003 1.1135 0.0045 0.0079 0.0112 0.0157 0.0643 0.0463 0.0576 0.0659 0.0885 0.1097 0.1628 0.3208 0.3738 0.2045 0.3047 0.3365 0.3871 0.3311 0.4857 0.3661 0.8657 0.7110 0.6840 1.1844 0.7303 0.7289 1.0780 1.2188 1.5325 0.8060 0.8763 0.6959 0.7913 0.5779 0.7413 1.2335 1.1398 1.1259 1.9063 1.3987 0.7537 0.7154 0.8279 2.4027 1.5012 0.7976 0.7809 1.5128 1.3430 1.3737 0.7600 0.7870 1.0712 1.3707 1.2894 1.7336 1.4644 1.2973 0.9583 1.6089 1.6731 0.8813 1.2208 1.2053 1.0310 1.1695 1.0755 1.6773 1.5473 1.8132 1.4823 1.5719 1.3394 1.3994 1.4416 1.6615 7.8044 7.6303 1.3149 2.8563 3.0421 1.3926 2.5081 1.4983 3.4078 9.5026 10.6144 10.7090 11.0826 5.5476 5.7226 6.0092 6.0009 5.8604 6.0328 6.2316 6.2365 6.2465 6.2813 6.3128 6.3643 6.3955 6.4831 6.4963 6.5995 4.1372 3.4067 0.6251 1.6521 5.5543 3.1772 0.7594 1.3941 4.3010 0.1874 2.1640 9.7492 28.5901 2.6311 0.4076 0.4922 11.8781 5.3335 5.6763 0.9636 9.0549 6.4008 13.1371 19.8562 1.5480 41.8880 5.2095 12.9930 0.5073 2.0791 14.4433 6.3844 6.3358 67.2775 30.1268 12.3373 7.0416 2.3981 58.5672 5.3949 10.9414 7.7268 7.6033 1.1079 9.2648 4.7305 0.7426 29.0478 5.0476 10.6571 0.1376 0.6139 4.5090 7.4617 3.1268 2.8012 3.6512 8.6126 0.5814 8.8085 3.4141 0.1447 2.0272 2.3290 8.5775 0.0011 8.0551 8.4077 1.1769 0.6185 14.2952 3.9196 18.6251 0.2085 0.3267 2.3331 0.5146 0.2238 12.8984 8.8272 0.8672 14.0205 23.3992 16.4781 11.5645 1.0445 0.1901 0.2095 0.1719 8.0192 12.2095 16.3537 26.9540 3.6942 2.4791 6.3240 3.3852 2.8806 1.7738 8.5043 24.5616 23.0515 38.5938 24.2041 1.6492 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.10 -0.02 0.04 0.31 -0.08 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