Gaussian 09 GINC-KIMIK2073 CBGUSER 000218855 EM64L-G09RevD.01 28-Nov-2017 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 303.12289999999985 0 1 AuxInfo=1/0/N:10,8,13,7,9,14,12,17,18,11,19,16,15,2,1,6,5,4,3/CRV:8.3,9.3,11.3,12.3,13.3,16.2/rA:37ClClSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s3s5;s3s9;s10;s4s13;s4s6;s1s15;s16;s6;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21791.inp" -scrdir="/scratch/" chk=000218855.chk nprocshared=4 mem=3GB #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 000218855 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 35 35 32 16 14 14 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 1 1 34.9688527 34.9688527 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 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 3 3 0 0 2 2 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 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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 16 19 11 12 14 15 7 9 11 15 18 8 20 21 10 22 23 12 24 25 13 26 27 28 29 30 31 14 32 33 34 35 16 17 19 36 19 37 1.7004 1.7112 1.8563 1.8232 1.4808 1.3506 1.5003 1.4963 1.4713 1.3635 1.3603 1.5383 1.1117 1.1118 1.5332 1.1093 1.1072 1.5336 1.1152 1.109 1.5325 1.1082 1.1081 1.1099 1.1053 1.1029 1.103 1.5239 1.1099 1.1098 1.1024 1.1025 1.4256 1.3881 1.4051 1.0933 1.4021 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 7 7 9 15 5 5 5 8 8 20 7 7 7 10 10 22 5 5 5 12 12 24 8 8 8 13 13 26 3 3 3 5 5 28 3 3 3 9 9 30 10 10 10 14 14 32 4 4 4 13 13 34 4 4 6 1 1 15 16 16 19 6 6 19 2 2 17 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 15 9 11 11 18 8 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 5 28 29 28 29 29 9 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 6 16 16 15 17 17 19 36 36 19 37 37 17 18 18 94.2054 117.4836 112.5618 113.0888 107.889 117.6504 108.7014 112.8776 108.6311 110.5859 109.4596 106.5135 110.9314 109.4492 110.2764 110.4747 110.1839 105.3831 111.3655 106.737 110.3532 110.3677 111.5467 106.2361 110.9631 109.9238 109.9161 109.9794 109.9325 106.0074 107.0423 108.5088 109.4286 109.4015 113.675 108.6677 105.3652 109.6321 109.3034 112.3254 112.5598 107.6116 110.6953 110.7132 110.7508 109.7765 109.7436 105.0142 101.8201 108.1084 108.0804 113.9275 113.9318 110.3301 120.7209 116.1037 123.1753 119.7058 121.7383 118.5559 118.1387 121.0251 120.8363 121.8097 116.3428 121.8475 119.6422 119.6878 120.67 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 15 15 15 14 14 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 18 18 15 15 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 32 32 32 33 33 33 4 4 6 6 1 1 15 15 16 16 36 36 6 6 37 37 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 12 12 12 14 14 14 15 15 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 5 28 29 9 30 31 13 34 35 6 16 8 20 21 8 20 21 12 24 25 12 24 25 3 28 29 3 28 29 4 16 19 37 10 22 23 10 22 23 10 22 23 13 26 27 13 26 27 13 26 27 3 30 31 3 30 31 3 30 31 14 32 33 14 32 33 14 32 33 4 34 35 4 34 35 4 34 35 1 17 1 17 19 36 19 36 2 18 2 18 2 17 2 17 -17.2859 100.6843 -140.8914 -4.9604 -126.0437 116.2256 -179.8876 -59.5965 59.8283 0.0366 -179.966 158.0061 -78.9188 38.9747 -79.3977 43.6775 161.571 84.4746 -155.0012 -39.9794 -40.9998 79.5243 -165.4538 -90.2518 152.3626 30.6978 34.9096 -82.4761 155.8591 -179.9961 0.0067 -0.0063 179.9914 -176.228 -54.0712 61.4197 59.3301 -178.5132 -63.0223 -57.7175 64.4392 179.9302 -179.954 -58.0792 58.2355 58.4887 -179.6365 -63.3218 -57.5479 64.3269 -179.3584 26.5194 145.8278 -92.5187 -91.8458 27.4627 149.1162 150.2989 -90.3927 31.2608 -179.8044 -57.8304 58.2377 58.3533 -179.6727 -63.6045 -58.0035 63.9704 -179.9614 -179.6215 64.2579 -63.5319 57.857 -58.2637 173.9466 -57.0748 -173.1955 59.0148 -0.001 179.9982 179.9963 -0.0045 -179.9992 0.0025 0.0017 -179.9966 179.9997 -0.0014 -0.002 179.9969 -179.9973 0.0038 0.0051 -179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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= 63996 LenC2= 9669 LenP2D= 29460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.33D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00322 0.00338 0.00386 0.00418 0.00447 0.00634 0.00987 0.01896 0.02007 0.02041 0.02087 0.02104 0.02141 0.02161 0.02242 0.02370 0.02506 0.03335 0.03505 0.03537 0.03629 0.03730 0.04410 0.04782 0.04814 0.04876 0.05028 0.05379 0.05416 0.05504 0.05553 0.06046 0.06632 0.08213 0.08242 0.08255 0.08939 0.09014 0.09339 0.10011 0.10428 0.10822 0.11107 0.11575 0.12092 0.12151 0.12183 0.12684 0.12849 0.13437 0.15006 0.15995 0.16011 0.17295 0.18012 0.20843 0.21880 0.21901 0.21987 0.22570 0.23154 0.23966 0.24223 0.24948 0.25004 0.25012 0.25818 0.26389 0.28640 0.28824 0.29147 0.29572 0.29823 0.30934 0.32080 0.32273 0.32419 0.32460 0.32617 0.32629 0.32658 0.32701 0.32712 0.32793 0.32803 0.32928 0.32983 0.33321 0.33364 0.33408 0.33421 0.33453 0.33876 0.34437 0.35133 0.35169 0.35462 0.40199 0.43710 0.44149 0.46695 0.51206 0.52377 0.54977 RFO step: Lambda=-1.71289681D-07. 1 2 3 0.00170116 0.00000129 0.00000000 0.00000140 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.41866 3.43260 3.77812 3.58467 2.82000 2.59851 2.82062 2.80157 2.72591 2.56321 2.57687 2.91292 2.10855 2.09084 2.92004 2.09187 2.09485 2.96309 2.08914 2.08506 2.92199 2.09753 2.09781 2.07766 2.07494 2.08134 2.08307 2.88834 2.09125 2.09157 2.08980 2.08985 2.69450 2.64909 2.67337 2.06509 2.65564 2.06718 1.54714 2.04583 1.99849 2.00307 1.86336 2.09067 1.95876 1.93619 1.87402 1.91639 1.90133 1.87445 1.95917 1.89715 1.91876 1.92427 1.90266 1.85920 1.90711 1.89121 1.92302 1.90156 1.94895 1.89095 1.95803 1.90965 1.90971 1.91355 1.91305 1.85712 1.85877 1.83698 1.88079 1.95308 1.97708 1.94768 1.85259 1.90402 1.89422 1.94567 1.94914 1.91608 1.94963 1.91980 1.91899 1.90504 1.90302 1.86532 1.85422 1.89664 1.89688 1.96344 1.96296 1.88771 2.09965 2.06469 2.11885 2.10569 2.09269 2.08481 2.05988 2.10676 2.11655 2.11702 2.04428 2.12188 2.08891 2.09914 2.09514 -0.36111 1.71493 -2.48778 -0.12284 -2.22138 1.97459 3.13311 -1.03351 1.01697 0.00317 -3.13843 2.76916 -1.36306 0.68027 -1.34959 0.80137 2.84470 1.33031 -2.88314 -0.81710 -0.90685 1.16288 -3.05427 -1.46840 2.81627 0.59598 0.76608 -1.23243 2.83046 -3.14091 0.00069 0.00005 3.14159 3.13590 -1.01394 1.01488 0.97386 3.10720 -1.14716 -1.07440 1.05894 3.08777 -3.13853 -1.01082 1.01753 1.02679 -3.12868 -1.10033 -1.00832 1.11939 -3.13544 0.58803 2.65930 -1.47333 -1.47525 0.59603 2.74658 2.71994 -1.49197 0.65858 3.13723 -1.02760 1.02200 1.01175 3.13010 -1.10348 -1.02074 1.09762 -3.13597 -3.13459 1.07544 -1.06141 1.02171 -1.05144 3.09490 -1.01012 -3.08328 1.06306 -0.00107 3.14057 3.14052 -0.00103 -3.14093 0.00082 0.00061 -3.14082 -3.14103 0.00009 0.00040 3.14152 3.14067 -0.00044 -0.00086 3.14121 0.00001 0.00003 -0.00001 -0.00004 0.00003 0.00016 -0.00008 -0.00007 -0.00003 -0.00006 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00056 -0.00006 0.00006 0.00004 -0.00007 -0.00004 0.00017 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00005 0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00004 0.00002 0.00001 0.00003 0.00004 0.00002 -0.00015 -0.00011 0.00001 0.00001 -0.00012 0.00000 0.00003 0.00006 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00003 0.00002 0.00007 -0.00005 -0.00018 0.00015 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00006 0.00038 0.00009 -0.00008 -0.00028 -0.00012 0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00008 -0.00001 -0.00002 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0.00004 0.00045 -0.00018 0.00004 0.00026 -0.00011 -0.00014 -0.00019 -0.00014 -0.00007 -0.00002 0.00001 0.00002 0.00005 -0.00002 0.00000 0.00041 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00009 0.00016 -0.00015 -0.00003 0.00014 -0.00006 -0.00005 0.00024 -0.00006 0.00002 -0.00007 -0.00014 0.00001 0.00000 0.00006 0.00003 0.00006 -0.00019 0.00017 0.00013 -0.00013 -0.00021 0.00023 0.00013 -0.00008 -0.00001 -0.00003 -0.00001 -0.00002 -0.00011 -0.00019 0.00004 0.00001 0.00008 0.00013 -0.00002 0.00020 0.00012 -0.00014 -0.00021 0.00007 -0.00016 0.00001 -0.00003 0.00007 0.00003 0.00008 0.00007 0.00005 0.00001 0.00003 -0.00005 -0.00010 0.00006 -0.00006 -0.00001 0.00011 0.00000 -0.00011 0.00012 -0.00009 -0.00003 -0.00008 0.00007 0.00001 -0.00003 0.00010 -0.00007 -0.00008 -0.00020 -0.00013 -0.00014 -0.00006 -0.00034 -0.00023 -0.00013 -0.00021 0.00002 0.00003 0.00121 0.00105 0.00107 0.00118 0.00102 0.00104 -0.00056 -0.00073 -0.00027 -0.00046 -0.00062 -0.00016 0.00027 0.00055 0.00030 0.00035 0.00063 0.00037 -0.00003 -0.00004 0.00010 -0.00008 -0.00029 -0.00030 -0.00023 -0.00014 -0.00015 -0.00008 -0.00002 -0.00003 0.00004 0.00065 0.00064 0.00058 0.00069 0.00069 0.00062 0.00057 0.00057 0.00050 0.00033 0.00048 0.00031 0.00031 0.00046 0.00029 0.00024 0.00038 0.00021 0.00005 0.00004 0.00014 0.00009 0.00008 0.00017 0.00013 0.00012 0.00021 0.00041 0.00030 0.00044 0.00045 0.00034 0.00048 0.00030 0.00018 0.00033 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00005 0.00007 0.00003 0.00003 0.00000 -0.00013 -0.00010 0.00006 0.00009 -0.00007 0.00000 -0.00011 -0.00025 0.00010 0.00030 -0.00018 -0.00018 -0.00002 -0.00013 -0.00007 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00047 -0.00006 -0.00004 0.00001 0.00002 0.00003 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00007 0.00001 -0.00003 -0.00005 0.00018 -0.00029 -0.00014 0.00015 -0.00005 -0.00017 0.00023 -0.00003 0.00008 -0.00005 -0.00014 -0.00002 -0.00001 0.00010 0.00000 0.00008 -0.00012 0.00012 -0.00005 0.00002 -0.00019 0.00023 0.00017 -0.00006 -0.00003 -0.00005 0.00000 -0.00002 -0.00005 0.00020 0.00013 -0.00006 -0.00020 0.00002 0.00002 0.00021 0.00011 -0.00015 -0.00017 -0.00001 -0.00017 -0.00001 -0.00003 0.00008 0.00004 0.00010 0.00013 0.00006 -0.00003 0.00003 -0.00005 -0.00013 0.00009 -0.00010 0.00001 0.00013 0.00005 -0.00018 0.00024 -0.00015 -0.00009 -0.00004 0.00005 -0.00001 0.00002 0.00015 -0.00017 -0.00059 -0.00059 -0.00040 0.00045 0.00050 0.00032 -0.00023 -0.00010 -0.00023 0.00002 -0.00004 0.00132 0.00112 0.00110 0.00102 0.00082 0.00081 -0.00054 -0.00051 -0.00019 -0.00017 -0.00015 0.00018 0.00070 0.00052 0.00071 0.00061 0.00043 0.00062 -0.00009 -0.00003 0.00012 -0.00011 -0.00010 -0.00008 0.00000 0.00018 0.00019 0.00028 0.00021 0.00023 0.00031 0.00073 0.00073 0.00065 0.00078 0.00078 0.00070 0.00063 0.00063 0.00055 -0.00024 -0.00006 -0.00030 -0.00032 -0.00014 -0.00038 -0.00051 -0.00032 -0.00056 0.00008 0.00007 0.00017 0.00009 0.00008 0.00018 0.00015 0.00014 0.00024 0.00046 0.00029 0.00048 0.00052 0.00035 0.00054 0.00034 0.00016 0.00035 0.00008 0.00001 0.00002 -0.00005 -0.00003 0.00001 0.00004 0.00008 0.00008 0.00005 0.00004 0.00001 -0.00016 -0.00013 0.00008 0.00011 3.41859 3.43260 3.77801 3.58442 2.82010 2.59881 2.82044 2.80139 2.72589 2.56308 2.57680 2.91292 2.10856 2.09085 2.92008 2.09185 2.09487 2.96356 2.08909 2.08503 2.92200 2.09755 2.09783 2.07769 2.07495 2.08138 2.08309 2.88833 2.09123 2.09155 2.08983 2.08987 2.69452 2.64910 2.67338 2.06513 2.65571 2.06719 1.54711 2.04578 1.99867 2.00278 1.86322 2.09082 1.95871 1.93601 1.87425 1.91636 1.90141 1.87440 1.95903 1.89714 1.91876 1.92437 1.90266 1.85928 1.90699 1.89132 1.92298 1.90158 1.94876 1.89118 1.95819 1.90958 1.90968 1.91350 1.91304 1.85709 1.85873 1.83718 1.88092 1.95301 1.97688 1.94770 1.85261 1.90423 1.89434 1.94553 1.94897 1.91608 1.94946 1.91980 1.91896 1.90513 1.90305 1.86542 1.85435 1.89670 1.89685 1.96347 1.96291 1.88758 2.09974 2.06458 2.11886 2.10582 2.09274 2.08462 2.06012 2.10661 2.11646 2.11698 2.04433 2.12187 2.08893 2.09929 2.09496 -0.36170 1.71434 -2.48818 -0.12239 -2.22087 1.97491 3.13287 -1.03360 1.01674 0.00318 -3.13847 2.77048 -1.36195 0.68137 -1.34857 0.80219 2.84550 1.32978 -2.88365 -0.81729 -0.90702 1.16274 -3.05409 -1.46771 2.81679 0.59669 0.76669 -1.23200 2.83108 -3.14100 0.00066 0.00017 3.14148 3.13580 -1.01403 1.01488 0.97404 3.10739 -1.14688 -1.07419 1.05917 3.08808 -3.13780 -1.01008 1.01819 1.02758 -3.12790 -1.09963 -1.00769 1.12002 -3.13490 0.58779 2.65925 -1.47363 -1.47557 0.59589 2.74620 2.71943 -1.49230 0.65801 3.13731 -1.02753 1.02217 1.01184 3.13018 -1.10331 -1.02059 1.09775 -3.13573 -3.13413 1.07573 -1.06093 1.02224 -1.05109 3.09544 -1.00979 -3.08311 1.06341 -0.00099 3.14058 3.14054 -0.00107 -3.14097 0.00083 0.00065 -3.14074 -3.14095 0.00014 0.00044 3.14152 3.14052 -0.00057 -0.00078 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000021 0.008043 0.001701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.234085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 16 19 11 12 14 15 7 9 11 15 18 8 20 21 10 22 23 12 24 25 13 26 27 28 29 30 31 14 32 33 34 35 16 17 19 36 19 37 1.8091 1.8165 1.9993 1.8969 1.4923 1.3751 1.4926 1.4825 1.4425 1.3564 1.3636 1.5415 1.1158 1.1064 1.5452 1.107 1.1085 1.568 1.1055 1.1034 1.5462 1.11 1.1101 1.0995 1.098 1.1014 1.1023 1.5284 1.1066 1.1068 1.1059 1.1059 1.4259 1.4018 1.4147 1.0928 1.4053 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 14 7 7 9 15 5 5 5 8 8 20 7 7 7 10 10 22 5 5 5 12 12 24 8 8 8 13 13 26 3 3 3 5 5 28 3 3 3 9 9 30 10 10 10 14 14 32 4 4 4 13 13 34 4 4 6 1 1 15 16 16 19 6 6 19 2 2 17 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 15 9 11 11 18 8 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 5 28 29 28 29 29 9 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 6 16 16 15 17 17 19 36 36 19 37 37 17 18 18 88.6443 117.2176 114.5048 114.7673 106.7628 119.7867 112.2286 110.9353 107.3733 109.8008 108.9383 107.3983 112.2522 108.6989 109.9371 110.2526 109.0143 106.5244 109.2691 108.3582 110.1812 108.9512 111.6665 108.3432 112.1868 109.4146 109.4183 109.6382 109.6096 106.405 106.4998 105.2515 107.7614 111.9031 113.2785 111.594 106.1457 109.0922 108.5309 111.4788 111.6776 109.7836 111.7057 109.9965 109.9501 109.151 109.0348 106.875 106.2388 108.6692 108.6832 112.497 112.4694 108.1578 120.301 118.2978 121.4013 120.6472 119.9021 119.4507 118.0222 120.7084 121.2694 121.2963 117.1286 121.575 119.6856 120.2717 120.0426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 15 15 15 14 14 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 18 18 15 15 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 32 32 32 33 33 33 4 4 6 6 1 1 15 15 16 16 36 36 6 6 37 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 12 12 12 14 14 14 15 15 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 5 28 29 9 30 31 13 34 35 6 16 8 20 21 8 20 21 12 24 25 12 24 25 3 28 29 3 28 29 4 16 19 37 10 22 23 10 22 23 10 22 23 13 26 27 13 26 27 13 26 27 3 30 31 3 30 31 3 30 31 14 32 33 14 32 33 14 32 33 4 34 35 4 34 35 4 34 35 1 17 1 17 19 36 19 36 2 18 2 18 2 17 2 -20.6902 98.2584 -142.5395 -7.038 -127.2755 113.1354 179.5138 -59.2156 58.2682 0.1815 -179.8186 158.6613 -78.0977 38.9765 -77.3261 45.9149 162.9891 76.2212 -165.1917 -46.8164 -51.9589 66.6282 -174.9966 -84.1334 161.3604 34.147 43.8933 -70.6129 162.1736 -179.9608 0.0394 0.0027 179.9996 179.6739 -58.0947 58.1486 55.7981 178.0294 -65.7273 -61.5586 60.6728 176.9161 -179.8244 -57.9154 58.3005 58.8309 -179.2601 -63.0442 -57.7725 64.1364 -179.6477 33.6915 152.3669 -84.4157 -84.5253 34.15 157.3675 155.8409 -85.4837 37.7338 179.7502 -58.8771 58.5565 57.9689 179.3416 -63.2248 -58.4839 62.8888 -179.6776 -179.599 61.618 -60.8144 58.5399 -60.2431 177.3245 -57.8757 -176.6587 60.9089 -0.0614 179.9412 179.9384 -0.0589 -179.9622 0.0472 0.0351 -179.9555 -179.9676 0.0051 0.023 179.9957 179.9473 -0.0252 -0.0494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.12289999999985 AuxInfo=1/0/N:10,8,13,7,9,14,12,17,18,11,19,16,15,2,1,6,5,4,3/CRV:8.3,9.3,11.3,12.3,13.3,16.2/rA:37ClClSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s3s5;s3s9;s10;s4s13;s4s6;s1s15;s16;s6;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397147 0.000000 11.278226 14.586227 0.000000 2.874687 5.792857 9.130137 0.000000 9.458963 12.946396 2.685427 7.322731 0.000000 3.992684 3.972941 10.686016 2.359029 9.024331 0.000000 8.594127 11.666349 3.443143 6.204986 1.500269 7.708216 0.000000 7.100267 10.499255 4.536489 4.855845 2.469243 6.608182 1.538305 0.000000 10.829980 14.094003 2.675439 8.591833 1.496309 10.140514 2.492462 3.789298 0.000000 6.318396 9.142614 5.676061 3.731369 3.836859 5.196671 2.530306 1.533247 4.979639 0.000000 9.751019 13.447952 1.856348 7.789468 1.471258 9.583829 2.479236 3.136311 2.399166 4.521699 0.000000 11.752731 14.806400 1.823243 9.419002 2.502587 10.837903 3.240145 4.671121 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0.61615 0.86507 0.88600 0.91673 0.05860 0.13959 0.18811 1.17437 0.81413 0.72527 0.79344 0.90078 0.89020 0.83645 0.24093 0.17676 0.16176 1.17429 0.81423 0.72106 0.75581 0.93776 0.89429 0.84291 0.27622 0.19517 0.12291 1.17426 0.81418 0.72414 0.62048 0.85797 0.88630 0.92931 0.05249 0.13109 0.20408 1.17445 0.81406 0.75205 0.62885 0.76495 0.83980 0.97209 0.03733 0.09117 0.23015 1.17434 0.81408 0.78103 0.18716 0.82874 0.89419 0.83070 -0.01899 0.07235 0.17493 1.17428 0.81397 0.74521 0.64784 0.95087 0.81773 0.86138 0.04453 -0.00540 0.24062 1.17436 0.81406 0.75562 0.46503 0.93157 0.91460 0.78188 0.03744 -0.00851 0.18569 1.17437 0.81414 0.76278 0.48943 0.85633 0.95112 0.79094 0.15046 0.15469 0.20520 1.17431 0.81402 0.75167 0.60240 0.81917 0.93629 0.86623 -0.06424 -0.03643 0.24193 0.51347 0.27782 0.51478 0.27773 0.51082 0.26834 0.51532 0.28950 0.51165 0.25177 0.51282 0.25344 0.51407 0.28684 0.51425 0.28959 0.51139 0.20106 0.51081 0.23084 0.51000 0.21799 0.51278 0.22425 0.51064 0.26910 0.51069 0.27000 0.51417 0.25354 0.51413 0.25302 0.50749 0.21155 0.51081 0.22667 -0.4637 -1.5230 -1.2674 2.0349 -144.4721 -132.2219 -139.7217 10.0151 11.5245 1.9050 -5.6668 6.5833 -0.9165 10.0151 11.5245 1.9050 26.2068 -8.4447 -55.1723 -20.5347 -36.9320 -120.7449 22.5168 -3.5605 -12.5818 -6.2866 -21674.8084 -1184.7093 -550.0869 742.6619 953.6851 9.2065 82.4578 294.9812 93.2708 -3555.4956 -3859.0537 -285.7821 10.2276 82.8123 24.6516 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 0 303.12289999999985 AuxInfo=1/0/N:10,8,13,7,9,14,12,17,18,11,19,16,15,2,1,6,5,4,3/CRV:8.3,9.3,11.3,12.3,13.3,16.2/rA:37ClClSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s3s5;s3s9;s10;s4s13;s4s6;s1s15;s16;s6;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578773 0.000000 11.626674 14.560118 0.000000 3.019751 5.958666 9.181814 0.000000 9.896225 13.169898 2.777789 7.500112 0.000000 4.086327 4.080622 10.557487 2.369118 9.100381 0.000000 8.945393 11.824284 3.453546 6.331440 1.492606 7.744050 0.000000 7.457170 10.701443 4.575323 4.981331 2.518874 6.655757 1.541450 0.000000 11.255668 14.287275 2.776900 8.764308 1.482529 10.208547 2.502278 3.831608 0.000000 6.599285 9.283965 5.635208 3.817256 3.892185 5.209592 2.562755 1.545216 5.039396 0.000000 10.189981 13.658666 1.999293 7.951066 1.442491 9.636012 2.472375 3.180279 2.347812 4.556856 0.000000 12.041260 14.733681 1.896924 9.423360 2.488127 10.674776 3.152360 4.622385 1.567998 5.633466 2.723241 0.000000 5.064571 8.211311 6.880689 2.416335 5.084552 4.244559 3.940815 2.565754 6.357624 1.546248 5.598147 7.054820 0.000000 4.507438 6.778791 8.024456 1.492278 6.400803 2.746391 5.107372 3.923097 7.576270 2.544628 6.947996 8.146654 1.528442 0.000000 2.817032 4.583618 10.363879 1.375074 8.772019 1.356394 7.533162 6.259565 9.991353 4.976124 9.238109 10.584098 3.705796 2.448421 0.000000 1.809079 4.094540 11.519368 2.404756 9.890246 2.426577 8.736027 7.373573 11.165099 6.213087 10.291451 11.819766 4.814271 3.760531 1.425866 0.000000 2.786831 2.801086 12.741402 3.683479 11.177815 2.822537 9.967309 8.659592 12.418241 7.414766 11.596074 13.020464 6.094243 4.890277 2.442087 1.401836 0.000000 4.585654 2.801428 11.834129 3.613843 10.439718 1.363621 9.063462 8.010600 11.520049 6.547841 10.973893 11.944896 5.607311 4.108967 2.353070 2.776925 2.442711 0.000000 4.092309 1.816454 12.875685 4.142481 11.417512 2.413555 10.102774 8.930842 12.570302 7.547127 11.898812 13.066450 6.417443 5.016968 2.767548 2.414520 1.414685 1.405304 0.000000 9.231783 11.771696 3.044811 6.513559 2.159408 7.718955 1.115796 2.187770 2.933769 2.780724 2.670271 3.000204 4.225883 5.211133 7.632426 8.888114 10.060373 8.996965 10.097104 0.000000 9.244920 11.832452 4.153346 6.540051 2.106723 7.773354 1.106423 2.169626 2.581344 2.809545 3.371572 3.341515 4.239831 5.247371 7.671258 8.920825 10.101900 9.057379 10.151192 1.790938 0.000000 7.364785 10.921038 5.218162 5.112438 2.744742 6.943368 2.166920 1.106972 3.985331 2.190274 3.579245 5.080767 2.810877 4.231398 6.426742 7.442350 8.762935 8.298113 9.134057 3.094246 2.491323 0.000000 7.324745 10.877906 4.395721 5.077720 2.765166 6.907625 2.184097 1.108545 4.219432 2.175485 2.896572 4.880432 2.783785 4.202906 6.388873 7.401277 8.720064 8.260128 9.092450 2.562582 3.090469 1.775474 0.000000 11.856021 15.165521 3.174042 9.517121 2.110094 11.093734 3.420906 4.562089 1.105528 5.901612 2.628066 2.192427 7.109383 8.414122 10.788342 11.900795 13.191419 12.423131 13.422703 3.935858 3.553060 4.540831 4.828239 0.000000 11.280464 14.089905 3.747717 8.716861 2.131656 10.038267 2.674634 3.990415 1.103367 5.014812 3.320379 2.225654 6.366590 7.486265 9.893871 11.099640 12.314637 11.321470 12.405045 3.221146 2.275837 4.021584 4.628067 1.790914 0.000000 6.988169 9.243912 5.374846 4.129432 4.177753 5.203063 2.790001 2.181731 5.256419 1.109966 4.642577 5.540091 2.185526 2.776287 5.146989 6.441225 7.558586 6.486516 7.565268 2.544327 3.150042 3.102662 2.532641 6.199545 5.323371 0.000000 6.997572 9.261823 6.087510 4.135790 4.183251 5.215427 2.793169 2.181886 5.093874 1.110111 5.114021 5.742406 2.185265 2.779982 5.157989 6.453565 7.573514 6.501310 7.581272 3.095978 2.583549 2.543093 3.093021 6.001476 4.828953 1.777743 0.000000 10.765834 14.520358 2.522385 8.711613 2.114902 10.522014 3.411397 3.996969 2.700671 5.465450 1.099451 3.214531 6.385930 7.806022 10.035021 11.015689 12.353563 11.871736 12.739642 3.745325 4.209714 4.166426 3.649542 2.506567 3.719566 5.652714 6.017002 0.000000 9.384880 12.933306 2.557761 7.239418 2.130331 8.974056 2.617286 2.852674 3.326697 4.122767 1.098013 3.616500 4.984455 6.326088 8.519734 9.523262 10.827195 10.303466 11.173526 2.679110 3.684573 3.401686 2.229885 3.697064 4.195826 4.133764 4.879752 1.817415 0.000000 13.117901 15.812195 2.485590 10.514527 3.406557 11.756177 4.216509 5.680064 2.221801 6.719239 3.532942 1.101400 8.139186 9.236558 11.676985 12.913202 14.114956 13.019346 14.152579 4.097728 4.315269 6.061588 5.923631 2.408397 2.755790 6.635235 6.784892 3.759512 4.498586 0.000000 11.912061 14.206778 2.478412 9.154267 2.966849 10.187865 3.104695 4.625880 2.224999 5.362572 3.401275 1.102314 6.864945 7.793194 10.229781 11.527401 12.661907 11.409791 12.595366 2.717440 3.104372 5.204911 5.018485 3.093267 2.473025 5.145942 5.352840 4.104388 4.108063 1.802786 0.000000 4.889157 8.459142 7.346154 2.629204 5.222815 4.644986 4.242761 2.807408 6.475391 2.187656 5.856724 7.386476 1.106643 2.161152 3.939520 4.877951 6.200940 5.974534 6.659529 4.774485 4.429704 2.598170 3.122753 7.121326 6.408798 3.102895 2.541878 6.517514 5.337600 8.434291 7.288521 0.000000 4.876692 8.443604 6.764753 2.621864 5.215235 4.635317 4.238531 2.804219 6.601373 2.187187 5.446201 7.228214 1.106812 2.159777 3.928506 4.864330 6.185868 5.962761 6.645216 4.435293 4.780940 3.144358 2.564396 7.285853 6.787001 2.543865 3.102511 6.178582 4.661418 8.312214 7.136635 1.777864 0.000000 5.004753 6.672500 8.421105 2.122823 6.652761 2.684501 5.300728 4.278077 7.688030 2.842556 7.392448 8.300719 2.202864 1.105877 2.721787 4.067258 5.046485 3.962809 4.989792 5.461451 5.206852 4.480435 4.797809 8.557299 7.439303 3.170335 2.623886 8.265889 6.904859 9.363395 7.866597 2.536543 3.101774 0.000000 5.003269 6.659800 7.907457 2.123022 6.640233 2.674076 5.289866 4.270762 7.787674 2.835800 7.063280 8.150497 2.202543 1.105903 2.715357 4.061201 5.037546 3.950901 4.978456 5.156646 5.502897 4.816580 4.448109 8.688864 7.762020 2.612335 3.166439 7.994205 6.387538 9.244020 7.715490 3.102723 2.538720 1.791157 0.000000 2.929998 2.952586 13.649747 4.574375 12.063458 3.915337 10.902626 9.546993 13.335815 8.368560 12.444018 13.975879 6.987101 5.876264 3.440674 2.173470 1.092800 3.440449 2.190993 11.027374 11.065215 9.598354 9.554028 14.071591 13.252366 8.546712 8.562168 13.156876 11.649343 15.070884 13.655958 7.018636 7.002576 6.067511 6.058905 0.000000 5.678692 2.963008 12.096666 4.469560 10.810994 2.101538 9.381816 8.468059 11.801550 6.951597 11.384796 12.132663 6.210242 4.682051 3.325398 3.870367 3.444893 1.093904 2.186636 9.235065 9.304412 8.822944 8.787094 12.754566 11.555921 6.787488 6.802369 12.332077 10.760766 13.185401 11.510974 6.652563 6.641963 4.396723 4.384207 4.362606 0.000000 0.7455054 0.0585476 0.0559109 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= 220 220 220 221 221 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 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= 63996 LenC2= 9606 LenP2D= 29152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.41D-03 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= 220 220 220 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2007.57391845868 -2007.63601519675 -0.062096738069 -2007.82753353272 -0.191518335971 -2007.80685105478 0.020682477946 -2007.86526677481 -0.058415720028 -2007.87386229087 -0.008595516066 -2007.87404857310 -0.000186282229 -2007.87411574449 -0.000067171389 -2007.87411696177 -0.000001217277 -2007.87403954051 0.000077421260 -2007.87404106290 -0.000001522389 -2007.87404046199 0.000000600907 -2007.87404134325 -0.000000881260 -2007.87404136582 -0.000000022573 -2007.87404136653 -0.000000000707 -2007.87404136660 -0.000000000073 -2007.87404136664 -0.000000000039 -2007.87404137 17 2.001652914535e+03 -8.028433254617e+03 2.373828358121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82421364e-01 -5.99177684e-01 -4.98630688e-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 17 17 16 8 7 7 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 1 1 -0.011081390 0.049280149 -0.013423938 0.049030288 -0.015105068 0.006083210 -0.017143226 0.006043514 0.044375703 -0.007227511 0.002611467 -0.001022754 0.003981848 -0.015034094 0.003261115 -0.002754749 0.009235920 -0.002528112 -0.000334319 0.008294037 -0.007081456 -0.001024787 -0.005594194 -0.000869711 0.001985746 0.010701686 -0.024453548 -0.000193578 0.003152875 0.000698597 0.007235345 0.014110287 -0.023036415 -0.008612305 -0.017329716 -0.002872537 -0.002369151 -0.003184226 0.000562296 0.000510523 0.013277120 -0.003446688 0.014316428 -0.008979449 0.002990046 0.003648744 -0.039626028 0.010543921 0.005363306 0.002008131 -0.000311263 -0.003658729 -0.004608214 0.001064072 -0.032089938 0.004250060 -0.002500715 -0.000932810 0.000817211 0.003198653 -0.000670618 0.004322358 0.000379771 -0.001427576 -0.002831931 0.000663709 0.000496696 -0.000533433 0.002071070 0.000004539 -0.002830092 0.005043111 0.001753725 0.003918769 0.002156899 -0.000051680 0.000165387 0.001282516 -0.000352678 -0.000313337 -0.001399799 0.001391465 -0.003306514 0.002051000 -0.000624270 -0.003908415 -0.003800528 0.000790916 0.000914425 -0.001951243 0.001942807 0.000059464 -0.000454784 0.000587930 -0.003561696 0.000715658 0.000646598 -0.003333197 0.001336710 -0.002224076 -0.002952502 0.000845998 -0.002233742 -0.003048013 0.000536576 0.000045078 0.000245576 -0.000069963 0.001275151 0.002671682 -0.000637179 0.049280149 0.011109938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2007.89658286861 -2007.89660751004 -0.000024641432 -2007.89660665093 0.000000859116 -2007.89660789745 -0.000001246518 -2007.89660791777 -0.000000020326 -2007.89660793083 -0.000000013057 -2007.89660793160 -0.000000000767 -2007.89660793169 -0.000000000091 -2007.89660793171 -0.000000000020 -2007.89660793 9 2.000839004506e+03 -7.973300549401e+03 2.346682684363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720195 -100.718949 -88.056875 -18.811669 -14.028790 -14.015271 -10.020518 -9.991413 -9.986351 -9.966451 -9.959452 -9.955166 -9.945448 -9.938429 -9.929900 -9.921587 -9.907041 -9.904803 -9.901262 -9.199070 -9.197714 -7.657211 -7.025072 -7.023897 -7.010903 -7.010703 -7.009750 -7.008965 -5.680326 -5.676540 -5.666167 -0.999859 -0.893632 -0.869767 -0.814057 -0.805110 -0.743957 -0.729496 -0.715788 -0.696171 -0.676151 -0.662679 -0.633466 -0.601862 -0.576995 -0.562101 -0.537573 -0.530665 -0.518870 -0.499816 -0.489577 -0.451560 -0.451156 -0.444880 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57.403956 57.403111 57.401547 57.394353 57.398644 57.386403 57.384882 57.374075 57.387522 80.070772 80.073148 105.842611 495.115707 561.889267 562.003190 2.000839004506D+03 PT2593.200S 2017-11-28T18:25:12.000+01:00 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 Cl Cl S O N N 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 H H 0.047826 0.001496 0.217579 -0.234891 -0.059149 -0.043705 -0.349177 -0.373708 -0.368608 -0.380499 -0.714078 -0.734639 -0.394288 -0.304898 0.261480 -0.291014 -0.051745 -0.349459 -0.105359 0.208710 0.207491 0.220835 0.195177 0.236581 0.233732 0.199092 0.196152 0.287543 0.258348 0.272015 0.262973 0.220260 0.219310 0.232294 0.232845 0.280958 0.262524 0.00000 -14.01527 -10.02052 -9.99141 -9.98635 -9.96645 -9.95945 -9.95517 -9.94545 -9.93843 -9.92990 -9.92159 -9.90704 -9.90480 -9.90126 -9.19907 -9.19771 -7.65721 -7.02507 -7.02390 -7.01090 -7.01070 -7.00975 -7.00896 -5.68033 -5.67654 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72020 -100.71895 -88.05688 -18.81167 -14.02879 -14.01527 -10.02052 -9.99141 -9.98635 -9.96645 -9.95945 -9.95517 -9.94545 -9.93843 -9.92990 -9.92159 -9.90704 -9.90480 -9.90126 -9.19907 -9.19771 -7.65721 -7.02507 -7.02390 -7.01090 -7.01070 -7.00975 -7.00896 -5.68033 -5.67654 -5.66617 -0.99986 -0.89363 -0.86977 -0.81406 -0.80511 -0.74396 -0.72950 -0.71579 -0.69617 -0.67615 -0.66268 -0.63347 -0.60186 -0.57699 -0.56210 -0.53757 -0.53066 -0.51887 -0.49982 -0.48958 -0.45156 -0.45116 -0.44488 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22400 0.97492 1.00977 1.09408 0.92448 1.80346 1.78310 1.80061 0.22693 0.22888 0.22784 0.93603 0.67310 0.89222 0.94624 0.58787 0.93211 0.74384 1.22401 0.97474 1.01015 1.09041 0.93092 1.78465 1.80051 1.80219 0.22866 0.22738 0.22778 0.69367 0.89591 0.91170 0.62191 0.90929 0.96474 0.74107 1.22733 0.97795 1.00905 1.06836 0.87525 1.80562 1.79357 1.79522 0.21053 0.21237 0.21233 0.78241 0.62808 0.64636 0.81298 0.50380 0.58360 1.13235 0.85931 0.94855 0.89910 0.96724 1.18573 1.27625 0.15585 0.37044 0.44684 1.15942 0.83087 0.83837 0.71945 0.91920 0.99989 1.09032 0.06418 0.16638 0.24277 1.15969 0.83040 0.88356 0.72819 1.06944 0.99297 0.88471 0.14753 0.06277 0.28619 1.17435 0.81418 0.73139 0.63679 0.80568 0.87348 0.94560 0.01429 0.13295 0.20219 1.17430 0.81418 0.72471 0.61750 0.85093 0.88222 0.92496 0.04507 0.13829 0.20784 1.17438 0.81417 0.73673 0.60917 0.83911 0.88965 0.88920 0.11929 0.17850 0.12336 1.17429 0.81427 0.72172 0.62329 0.85456 0.88392 0.91783 0.05767 0.14137 0.17545 1.17445 0.81411 0.72977 0.77584 0.91807 0.86938 0.79896 0.27286 0.16126 0.14698 1.17438 0.81423 0.71950 0.76363 0.93853 0.87961 0.80824 0.29582 0.19067 0.11894 1.17426 0.81420 0.72411 0.62280 0.85031 0.88915 0.93175 0.04907 0.13294 0.20685 1.17445 0.81410 0.74924 0.62808 0.75647 0.84580 0.97022 0.02956 0.10114 0.21586 1.17436 0.81411 0.78055 0.20609 0.83144 0.88386 0.82800 -0.02263 0.06349 0.17166 1.17443 0.81396 0.74050 0.70552 0.93605 0.77488 0.84597 0.02668 0.00186 0.23346 1.17439 0.81409 0.75853 0.47711 0.93361 0.90648 0.77576 0.05769 -0.02663 0.18157 1.17439 0.81416 0.76486 0.49301 0.85243 0.95297 0.78880 0.13658 0.15764 0.20281 1.17446 0.81401 0.74820 0.64360 0.78893 0.91135 0.85194 -0.04030 -0.05272 0.23238 0.51052 0.27820 0.51646 0.27508 0.51199 0.27149 0.51421 0.29034 0.51475 0.25088 0.51516 0.24433 0.51283 0.29035 0.51320 0.29476 0.51377 0.20239 0.51419 0.23413 0.50997 0.22702 0.51287 0.22960 0.51169 0.26995 0.51158 0.27134 0.51294 0.26072 0.51274 0.26002 0.50583 0.20610 0.51156 0.22050 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 Cl Cl S O N N 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 H H -0.009474 -0.042459 0.114123 -0.241643 -0.030851 -0.045453 -0.330894 -0.380013 -0.373566 -0.364365 -0.661687 -0.703556 -0.395447 -0.284911 0.269066 -0.253316 -0.052595 -0.337648 -0.071840 0.211286 0.208460 0.216525 0.195447 0.234372 0.240514 0.196819 0.192030 0.283839 0.251675 0.263009 0.257533 0.218356 0.217080 0.226336 0.227236 0.288077 0.267935 0.00000 -2.17325283e-01 -6.29113261e-01 -6.97183216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5524 -1.5990 -1.7721 2.4500 -147.6421 -133.2989 -141.3876 6.5910 15.1420 2.7833 -6.8659 7.4773 -0.6114 6.5910 15.1420 2.7833 3.0314 2.3038 -73.4198 -34.7539 -12.5860 -146.3528 21.6378 1.4420 -15.5256 -8.6649 -22195.4510 -1287.6597 -666.0704 627.2415 1048.8340 -13.3249 132.3365 307.0880 150.4682 -3657.1920 -4008.4557 -320.8366 69.4730 80.3994 15.2359 0 -2007.8966079 7.273E-9 4.044E-5 -5.1046212,5.5591922,-0.454571,4.900242,11.2577369,2.0693152 C01 [X(C13H18Cl2N2O1S1)] -0.2173253 -0.6291133 -0.6971832 @ 0.000004973 0.000011258 -0.000000671 0.000028533 -0.000003189 0.000000088 0.000016252 -0.000017805 -0.000038916 -0.000113900 0.000084326 -0.000031643 0.000014516 -0.000068494 -0.000007806 0.000062929 0.000075945 -0.000016492 -0.000049219 0.000032422 -0.000006988 -0.000013117 0.000036385 -0.000009370 0.000071382 0.000126852 -0.000139850 0.000004983 -0.000001903 0.000004815 -0.000014108 -0.000048674 0.000035987 -0.000051293 -0.000026941 0.000166270 0.000021037 0.000025848 -0.000004062 -0.000026075 0.000004330 -0.000013396 0.000136574 -0.000149358 0.000068374 -0.000015564 0.000028546 -0.000016620 -0.000032409 -0.000042315 0.000007069 -0.000066132 -0.000019436 -0.000019988 0.000015659 0.000008085 -0.000000854 -0.000012444 0.000000628 0.000000098 0.000007528 -0.000014314 0.000004429 -0.000006909 -0.000004728 0.000005648 -0.000001066 0.000002839 0.000006876 0.000004611 0.000004459 0.000027624 0.000006078 -0.000003306 0.000027878 -0.000001316 -0.000001825 0.000004195 0.000000994 -0.000002899 -0.000006442 -0.000004680 0.000005771 -0.000012278 0.000015147 -0.000003015 -0.000017754 -0.000004745 -0.000000354 -0.000014734 0.000011477 -0.000000476 -0.000011299 -0.000009457 -0.000007545 0.000006341 -0.000005080 -0.000009604 0.000001725 -0.000002150 -0.000012866 0.000004962 -0.000000534 -0.000012173 -0.000001754 0.000002972 0.000006054 -0.000001980 0.000004553 -0.000002532 0.000000516 303.12289999999985 AuxInfo=1/0/N:10,8,13,7,9,14,12,17,18,11,19,16,15,2,1,6,5,4,3/CRV:8.3,9.3,11.3,12.3,13.3,16.2/rA:37ClClSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s3s5;s3s9;s10;s4s13;s4s6;s1s15;s16;s6;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000218855 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18Cl2N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.12289999999985 0 1 AuxInfo=1/0/N:10,8,13,7,9,14,12,17,18,11,19,16,15,2,1,6,5,4,3/CRV:8.3,9.3,11.3,12.3,13.3,16.2/rA:37ClClSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s3s5;s3s9;s10;s4s13;s4s6;s1s15;s16;s6;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22405.inp" -scrdir="/scratch/" chk=000218855-Freq.chk nprocshared=4 mem=3GB #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 000218855 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 35 35 32 16 14 14 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 1 1 34.9688527 34.9688527 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 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 3 3 0 0 2 2 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 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| 0.000289 0.000078 0.115144 0.027576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.8822799470 250 564 250 84 84 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 0 303.12289999999985 AuxInfo=1/0/N:10,8,13,7,9,14,12,17,18,11,19,16,15,2,1,6,5,4,3/CRV:8.3,9.3,11.3,12.3,13.3,16.2/rA:37ClClSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s3s5;s3s9;s10;s4s13;s4s6;s1s15;s16;s6;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578772 0.000000 11.626674 14.560117 0.000000 3.019750 5.958665 9.181814 0.000000 9.896225 13.169897 2.777789 7.500112 0.000000 4.086326 4.080622 10.557486 2.369117 9.100380 0.000000 8.945393 11.824283 3.453547 6.331440 1.492606 7.744049 0.000000 7.457170 10.701442 4.575324 4.981330 2.518874 6.655756 1.541450 0.000000 11.255668 14.287275 2.776900 8.764308 1.482529 10.208547 2.502279 3.831608 0.000000 6.599285 9.283965 5.635209 3.817256 3.892185 5.209592 2.562755 1.545216 5.039397 0.000000 10.189982 13.658666 1.999293 7.951066 1.442492 9.636013 2.472377 3.180281 2.347813 4.556856 0.000000 12.041260 14.733681 1.896924 9.423361 2.488127 10.674776 3.152361 4.622385 1.567997 5.633466 2.723241 0.000000 5.064571 8.211311 6.880689 2.416335 5.084552 4.244559 3.940815 2.565754 6.357624 1.546248 5.598147 7.054820 0.000000 4.507438 6.778790 8.024456 1.492278 6.400803 2.746390 5.107372 3.923097 7.576270 2.544629 6.947997 8.146655 1.528442 0.000000 2.817031 4.583617 10.363880 1.375075 8.772019 1.356394 7.533162 6.259565 9.991354 4.976124 9.238110 10.584099 3.705797 2.448421 0.000000 1.809078 4.094539 11.519368 2.404756 9.890245 2.426577 8.736026 7.373573 11.165100 6.213087 10.291452 11.819766 4.814270 3.760531 1.425866 0.000000 2.786831 2.801086 12.741402 3.683479 11.177814 2.822537 9.967309 8.659592 12.418241 7.414765 11.596074 13.020464 6.094243 4.890276 2.442087 1.401836 0.000000 4.585653 2.801428 11.834128 3.613842 10.439717 1.363621 9.063461 8.010599 11.520048 6.547841 10.973893 11.944896 5.607310 4.108966 2.353069 2.776924 2.442711 0.000000 4.092308 1.816453 12.875686 4.142481 11.417512 2.413555 10.102774 8.930842 12.570303 7.547127 11.898813 13.066450 6.417443 5.016968 2.767547 2.414520 1.414684 1.405305 0.000000 9.231784 11.771695 3.044811 6.513560 2.159408 7.718954 1.115797 2.187770 2.933769 2.780724 2.670272 3.000204 4.225883 5.211134 7.632427 8.888114 10.060374 8.996965 10.097105 0.000000 9.244921 11.832451 4.153346 6.540051 2.106723 7.773353 1.106423 2.169626 2.581345 2.809545 3.371572 3.341516 4.239831 5.247371 7.671258 8.920825 10.101900 9.057379 10.151193 1.790938 0.000000 7.364786 10.921038 5.218163 5.112438 2.744742 6.943368 2.166920 1.106972 3.985331 2.190274 3.579246 5.080768 2.810877 4.231399 6.426743 7.442350 8.762935 8.298112 9.134058 3.094247 2.491322 0.000000 7.324745 10.877905 4.395722 5.077719 2.765166 6.907624 2.184097 1.108546 4.219433 2.175485 2.896573 4.880433 2.783785 4.202906 6.388873 7.401277 8.720064 8.260127 9.092450 2.562583 3.090469 1.775474 0.000000 11.856021 15.165521 3.174043 9.517121 2.110094 11.093734 3.420907 4.562089 1.105528 5.901612 2.628066 2.192427 7.109384 8.414123 10.788343 11.900796 13.191419 12.423131 13.422704 3.935859 3.553060 4.540831 4.828240 0.000000 11.280465 14.089904 3.747718 8.716862 2.131657 10.038267 2.674635 3.990415 1.103367 5.014813 3.320380 2.225654 6.366590 7.486265 9.893872 11.099640 12.314637 11.321470 12.405045 3.221146 2.275837 4.021584 4.628068 1.790915 0.000000 6.988169 9.243911 5.374846 4.129432 4.177752 5.203063 2.790001 2.181730 5.256419 1.109966 4.642578 5.540091 2.185526 2.776287 5.146989 6.441225 7.558586 6.486516 7.565268 2.544327 3.150042 3.102662 2.532641 6.199545 5.323371 0.000000 6.997572 9.261822 6.087509 4.135790 4.183251 5.215427 2.793168 2.181885 5.093874 1.110111 5.114022 5.742406 2.185265 2.779982 5.157990 6.453565 7.573514 6.501310 7.581273 3.095978 2.583549 2.543093 3.093021 6.001476 4.828953 1.777742 0.000000 10.765835 14.520358 2.522385 8.711614 2.114902 10.522015 3.411398 3.996970 2.700672 5.465450 1.099451 3.214531 6.385931 7.806023 10.035022 11.015690 12.353564 11.871736 12.739643 3.745326 4.209714 4.166427 3.649543 2.506567 3.719567 5.652715 6.017003 0.000000 9.384881 12.933305 2.557762 7.239418 2.130331 8.974056 2.617286 2.852675 3.326697 4.122768 1.098013 3.616500 4.984456 6.326089 8.519735 9.523262 10.827195 10.303466 11.173526 2.679111 3.684574 3.401687 2.229886 3.697065 4.195827 4.133765 4.879752 1.817415 0.000000 13.117901 15.812194 2.485590 10.514527 3.406556 11.756176 4.216509 5.680064 2.221800 6.719239 3.532941 1.101399 8.139186 9.236557 11.676985 12.913202 14.114955 13.019345 14.152579 4.097728 4.315269 6.061588 5.923631 2.408397 2.755790 6.635234 6.784891 3.759512 4.498586 0.000000 11.912062 14.206778 2.478413 9.154267 2.966849 10.187865 3.104696 4.625881 2.224999 5.362573 3.401275 1.102315 6.864946 7.793195 10.229781 11.527401 12.661908 11.409791 12.595367 2.717441 3.104373 5.204911 5.018485 3.093267 2.473026 5.145943 5.352840 4.104388 4.108064 1.802786 0.000000 4.889158 8.459142 7.346154 2.629204 5.222815 4.644986 4.242760 2.807407 6.475391 2.187655 5.856725 7.386476 1.106643 2.161152 3.939521 4.877952 6.200941 5.974534 6.659530 4.774485 4.429704 2.598170 3.122752 7.121325 6.408798 3.102895 2.541878 6.517515 5.337600 8.434290 7.288521 0.000000 4.876693 8.443604 6.764753 2.621863 5.215234 4.635317 4.238530 2.804219 6.601373 2.187186 5.446202 7.228214 1.106811 2.159777 3.928506 4.864331 6.185868 5.962760 6.645216 4.435293 4.780939 3.144358 2.564396 7.285853 6.787001 2.543864 3.102510 6.178582 4.661418 8.312213 7.136635 1.777864 0.000000 5.004753 6.672499 8.421106 2.122822 6.652761 2.684501 5.300728 4.278076 7.688030 2.842557 7.392449 8.300720 2.202865 1.105877 2.721787 4.067258 5.046484 3.962808 4.989792 5.461452 5.206853 4.480436 4.797809 8.557300 7.439304 3.170336 2.623887 8.265890 6.904860 9.363395 7.866597 2.536543 3.101774 0.000000 5.003268 6.659799 7.907457 2.123022 6.640233 2.674076 5.289866 4.270762 7.787675 2.835800 7.063281 8.150497 2.202544 1.105904 2.715358 4.061201 5.037545 3.950900 4.978456 5.156646 5.502897 4.816581 4.448110 8.688864 7.762020 2.612336 3.166439 7.994206 6.387538 9.244020 7.715490 3.102723 2.538721 1.791157 0.000000 2.929997 2.952585 13.649747 4.574374 12.063457 3.915336 10.902625 9.546992 13.335815 8.368559 12.444018 13.975879 6.987101 5.876263 3.440673 2.173469 1.092800 3.440449 2.190993 11.027373 11.065214 9.598354 9.554027 14.071591 13.252366 8.546711 8.562167 13.156876 11.649343 15.070883 13.655958 7.018636 7.002576 6.067510 6.058904 0.000000 5.678691 2.963007 12.096666 4.469560 10.810994 2.101538 9.381815 8.468058 11.801551 6.951596 11.384796 12.132663 6.210242 4.682051 3.325398 3.870366 3.444892 1.093904 2.186636 9.235065 9.304412 8.822944 8.787094 12.754566 11.555921 6.787488 6.802369 12.332077 10.760766 13.185401 11.510975 6.652563 6.641962 4.396723 4.384206 4.362606 0.000000 C13H18Cl2N2OS 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 0 303.12289999999985 AuxInfo=1/0/N:10,8,13,7,9,14,12,17,18,11,19,16,15,2,1,6,5,4,3/CRV:8.3,9.3,11.3,12.3,13.3,16.2/rA:37ClClSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s3s5;s3s9;s10;s4s13;s4s6;s1s15;s16;s6;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7455055 0.0585476 0.0559109 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= 63996 LenC2= 9606 LenP2D= 29152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.41D-03 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= 220 220 220 220 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2007.61338026300 -2007.64587867703 -0.032498414028 -2007.82667973263 -0.180801055597 -2007.80292844276 0.023751289868 -2007.88434904251 -0.081420599748 -2007.89568084867 -0.011331806167 -2007.89623506713 -0.000554218452 -2007.89635637026 -0.000121303131 -2007.89635878609 -0.000002415828 -2007.89652192599 -0.000163139906 -2007.89652288274 -0.000000956751 -2007.89652261242 0.000000270324 -2007.89652351195 -0.000000899533 -2007.89652355604 -0.000000044085 -2007.89652355908 -0.000000003046 -2007.89652355919 -0.000000000112 -2007.89652355924 -0.000000000045 -2007.89652355921 0.000000000034 -2007.89652356 18 2.000839290957e+03 -7.973301135349e+03 2.346683040885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.63D+02 1.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.54D+02 3.63D+00. 111 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.15D+00 1.30D-01. 111 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.19D-03 4.40D-03. 75 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.55D-07 5.18D-05. 10 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.18D-11 4.84D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.39D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.022 -10.097 192.431 2.211 3.369 128.675 398.449 -19.755 385.693 1.145 4.991 232.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2751.100S 2017-11-28T18:36:51.000+01:00 -100.72020 -100.71895 -88.05686 -18.81166 -14.02879 -14.01526 -10.02051 -9.99142 -9.98635 -9.96645 -9.95945 -9.95517 -9.94544 -9.93843 -9.92990 -9.92158 -9.90704 -9.90480 -9.90126 -9.19907 -9.19771 -7.65720 -7.02507 -7.02390 -7.01091 -7.01071 -7.00975 -7.00896 -5.68031 -5.67653 -5.66615 -0.99986 -0.89363 -0.86976 -0.81406 -0.80511 -0.74396 -0.72950 -0.71579 -0.69617 -0.67615 -0.66267 -0.63346 -0.60186 -0.57699 -0.56210 -0.53757 -0.53066 -0.51887 -0.49981 -0.48958 -0.45156 -0.45116 -0.44488 -0.43468 -0.42363 -0.42276 -0.41116 -0.40051 -0.39123 -0.38446 -0.37873 -0.37380 -0.35745 -0.35189 -0.34534 -0.33749 -0.33475 -0.32179 -0.31478 -0.31375 -0.30691 -0.30449 -0.29785 -0.29080 -0.28965 -0.28290 -0.27898 -0.27529 -0.25963 -0.24105 -0.21730 -0.18898 -0.17656 -0.08463 -0.06091 -0.04533 -0.01164 -0.00688 0.02597 0.04218 0.06391 0.07047 0.07427 0.08224 0.09577 0.10543 0.10620 0.11411 0.12322 0.12604 0.12761 0.13236 0.13853 0.14504 0.15337 0.15541 0.16479 0.16995 0.17548 0.18311 0.18767 0.19724 0.19762 0.20279 0.21037 0.21729 0.22186 0.22986 0.23336 0.23645 0.23978 0.24568 0.25890 0.26733 0.26859 0.27490 0.27875 0.28763 0.29659 0.29789 0.30886 0.31088 0.31155 0.32394 0.32649 0.33682 0.34460 0.34666 0.35503 0.36281 0.36654 0.36974 0.37616 0.37997 0.38724 0.40345 0.40752 0.41237 0.43119 0.43878 0.44570 0.45368 0.46663 0.47386 0.48585 0.49281 0.49620 0.50433 0.52872 0.53553 0.54223 0.55173 0.58318 0.58933 0.62141 0.62455 0.63332 0.63764 0.65316 0.66266 0.68431 0.68892 0.68948 0.70818 0.72441 0.74326 0.77774 0.79818 0.81651 0.81834 0.83177 0.84643 0.87654 0.88716 0.89844 0.91666 0.92720 0.94154 0.94967 0.96140 0.97054 0.98555 0.99591 1.00202 1.01966 1.03631 1.04393 1.06951 1.07369 1.10414 1.11191 1.12575 1.14164 1.14543 1.15379 1.17407 1.18669 1.20225 1.21905 1.24059 1.27666 1.29804 1.35491 1.36579 1.41632 1.45698 1.52980 1.78071 5.16009 5.17726 5.20554 5.85624 5.86686 5.88531 5.88969 5.89615 5.90021 7.37916 8.76944 8.85493 22.25152 22.45009 22.46513 22.50743 22.54659 22.55862 22.56882 22.60345 22.60890 22.61690 22.66178 22.67184 22.70030 31.49927 31.50788 41.54359 191.61034 217.66451 217.76850 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 Cl Cl S O N N 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 H H -0.009511 -0.042465 0.114152 -0.241657 -0.030932 -0.045488 -0.330819 -0.379980 -0.373431 -0.364390 -0.661592 -0.703649 -0.395428 -0.284926 0.269118 -0.253217 -0.052649 -0.337665 -0.071819 0.211239 0.208431 0.216515 0.195445 0.234364 0.240454 0.196816 0.192032 0.283815 0.251664 0.263026 0.257534 0.218351 0.217081 0.226343 0.227220 0.288084 0.267934 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 Cl Cl S O N N C C C C C C C C C C C C C -0.009511 -0.042465 0.114152 -0.241657 -0.030932 -0.045488 0.088850 0.031981 0.101387 0.024458 -0.126113 -0.183089 0.040004 0.168637 0.269118 -0.253217 0.235435 -0.069732 -0.071819 0.00000 -2.01343699e-01 -3.68069888e-01 -8.67887172e-01 2.71022189e+02 -1.00970907e+01 1.92430966e+02 2.21119059e+00 3.36944494e+00 1.28674643e+02 -13.6353 -1.9841 -0.0020 -0.0014 0.0013 2.8763 9.4162 19.8106 23.4034 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 -3.0243 18.1507 23.2626 39.5579 61.9451 80.2644 86.0194 106.6048 124.4386 126.6322 139.7291 146.3894 158.5511 171.9372 189.9898 223.0047 289.5150 337.7647 349.0664 365.1850 371.7477 413.0636 444.0120 450.5957 455.1776 472.2612 518.3699 549.1124 552.1767 627.7520 631.9341 666.2220 715.7596 732.3483 734.5063 767.9172 806.0874 835.7035 839.7030 874.3989 877.7749 896.7213 904.8298 909.5225 941.3847 955.5364 993.6781 1013.3748 1018.7060 1038.4208 1052.5945 1080.3057 1093.2724 1096.3568 1103.7405 1122.4387 1145.3809 1158.6701 1202.6242 1219.2839 1223.3941 1237.5622 1250.5566 1254.8772 1266.1382 1278.3060 1288.3216 1299.4835 1304.4311 1310.2647 1323.6622 1336.1408 1347.6131 1359.7104 1371.6507 1376.0278 1428.2518 1451.2891 1454.3508 1464.7917 1467.8581 1469.4067 1476.4964 1482.1995 1490.6818 1527.6151 1561.9324 2904.2662 2958.0519 2979.4104 2993.1656 3001.3104 3002.4732 3009.2783 3021.9341 3031.5130 3043.6763 3054.2743 3060.1370 3077.2160 3079.1538 3108.6270 3149.0934 3162.8643 3182.2965 5.6149 7.1156 6.8674 7.0718 3.1540 2.6088 3.3742 4.5684 4.3028 2.0621 3.6477 4.5744 2.9676 4.2850 10.4799 3.8698 4.7957 4.7341 9.3096 3.5667 5.6404 3.9073 3.7018 4.7357 4.9841 3.2180 5.0340 3.8079 5.3994 9.3641 5.0147 3.0093 10.2280 7.4192 1.0815 1.1201 2.6781 7.1575 1.2221 1.8014 1.4044 1.3773 1.6477 3.0156 8.4902 1.2414 1.9595 4.3520 2.3710 3.7682 2.6115 2.1920 2.3882 2.2276 2.1691 1.4390 1.4592 1.2176 1.3098 1.7228 1.3594 1.2704 1.2450 1.4292 3.6928 1.1372 1.0937 1.3351 1.2236 1.4619 3.9716 1.3705 1.7506 2.2004 1.7604 1.4389 2.6411 1.0941 1.0818 1.0835 1.0718 1.0968 1.1036 1.0994 1.1010 8.9609 7.5528 1.0684 1.0588 1.0616 1.0599 1.0573 1.0974 1.0607 1.0916 1.0584 1.1029 1.1040 1.0578 1.1076 1.1031 1.1092 1.1116 1.0932 1.0943 0.0000 0.0014 0.0022 0.0065 0.0071 0.0099 0.0147 0.0306 0.0393 0.0195 0.0420 0.0578 0.0440 0.0746 0.2229 0.1134 0.2368 0.3182 0.6683 0.2803 0.4593 0.3928 0.4300 0.5665 0.6084 0.4229 0.7970 0.6765 0.9700 2.1742 1.1799 0.7870 3.0873 2.3444 0.3438 0.3892 1.0253 2.9452 0.5077 0.8115 0.6375 0.6525 0.7948 1.4698 4.4330 0.6678 1.1399 2.6332 1.4497 2.3941 1.7048 1.5072 1.6818 1.5775 1.5569 1.0682 1.1279 0.9631 1.1161 1.5091 1.1988 1.1463 1.1472 1.3260 3.4879 1.0949 1.0696 1.3283 1.2267 1.4787 4.0998 1.4415 1.8731 2.3968 1.9514 1.6052 3.1743 1.3577 1.3481 1.3697 1.3606 1.3953 1.4175 1.4230 1.4414 12.3206 10.8564 5.3093 5.4588 5.5522 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