Gaussian 09 GINC-KIMIK2035 CBGUSER 000246188 EM64L-G09RevD.01 30-Jan-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 327.16589999999985 0 1 AuxInfo=1/0/N:9,18,19,10,11,16,17,14,15,12,13,1,2,7,8,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:10.3,11.3,16.1,17.1/rA:39ClClSSO1O1NNCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s5s7;s6s8;s3s12;s4s13;s3;s4;s1s16;s2s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-791.inp" -scrdir="/scratch/" chk=000246188.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 000246188 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 35 35 32 32 16 16 14 14 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 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 18 19 14 16 15 17 12 13 10 12 26 11 13 27 10 11 20 21 22 23 24 25 14 15 28 29 30 31 18 32 33 19 34 35 36 37 38 39 1.8011 1.8011 1.8038 1.8118 1.8038 1.8118 1.2162 1.2162 1.4824 1.4001 1.0129 1.4824 1.4001 1.0129 1.5347 1.5347 1.1107 1.1107 1.1203 1.1124 1.1124 1.1203 1.5108 1.5108 1.1037 1.118 1.1037 1.118 1.5093 1.1138 1.1093 1.5093 1.1138 1.1093 1.1061 1.109 1.1061 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 10 10 12 11 11 13 10 10 10 11 11 20 7 7 7 9 9 22 8 8 8 9 9 24 5 5 7 6 6 8 3 3 3 12 12 28 4 4 4 13 13 30 3 3 3 18 18 32 4 4 4 19 19 34 1 1 1 16 16 36 2 2 2 17 17 38 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 12 26 26 13 27 27 11 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 7 14 14 8 15 15 12 28 29 28 29 29 13 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 104.3858 104.3842 120.5675 116.4033 121.9511 120.5658 116.404 121.9504 114.5973 109.1058 109.5965 109.5968 109.1054 104.3399 112.3136 108.5352 108.4111 109.2967 111.4692 106.6148 112.3149 108.4109 108.5349 111.4692 109.2971 106.6135 121.4044 123.5383 115.0067 121.4043 123.5373 115.0077 109.6292 112.5609 105.8788 113.9494 108.8439 105.5223 109.625 112.5629 105.8802 113.9508 108.8444 105.5215 110.4964 106.1095 111.0378 111.3513 112.7061 104.8143 110.4974 106.1088 111.0358 111.3514 112.7076 104.8143 108.4151 106.7201 107.3156 113.6722 112.4825 107.8995 108.4172 106.7195 107.3149 113.6728 112.482 107.8986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 14 17 17 17 15 15 15 12 12 12 26 26 26 10 10 26 26 13 13 13 27 27 27 11 11 27 27 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 5 5 5 7 7 7 6 6 6 8 8 8 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 16 16 16 15 15 15 17 17 17 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 28 29 18 32 33 13 30 31 19 34 35 9 22 23 9 22 23 5 14 5 14 9 24 25 9 24 25 6 15 6 15 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 3 28 29 3 28 29 4 30 31 4 30 31 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 -65.376 62.5663 177.3673 -70.6212 168.5455 55.2029 -65.3862 62.5561 177.3579 -70.6125 168.554 55.2128 98.9962 -21.9579 -137.3907 -69.36 169.6858 54.253 7.1569 -175.3408 174.8558 -7.6419 98.9746 -137.4117 -21.9806 -69.3722 54.2416 169.6726 7.1647 -175.3346 174.8537 -7.6456 71.4758 -168.009 -50.4121 -165.2294 -44.7142 72.8827 -51.5543 68.9609 -173.4423 71.4812 -50.4074 -168.0028 -51.5497 -173.4383 68.9662 -165.2247 72.8867 -44.7088 -87.373 145.4608 28.0094 95.1847 -31.9815 -149.4329 -87.3741 145.4595 28.0079 95.1852 -31.9812 -149.4328 167.6237 49.1311 -73.8675 -74.7188 166.7887 43.7901 42.7436 -75.7489 161.2525 167.6001 49.1067 -73.8908 -74.7425 166.764 43.7665 42.7209 -75.7726 161.2299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 234 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 39 39 39 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= 14535 NPrTT= 69090 LenC2= 12080 LenP2D= 35953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.75D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00332 0.00510 0.00528 0.00625 0.00657 0.00723 0.00812 0.00928 0.00955 0.01302 0.01388 0.01588 0.02030 0.03238 0.03367 0.03619 0.04117 0.04344 0.04540 0.04892 0.05066 0.05146 0.05294 0.05325 0.05350 0.05638 0.05711 0.05810 0.06061 0.06193 0.06624 0.07126 0.07176 0.08741 0.08913 0.09091 0.09952 0.09997 0.11149 0.11331 0.11809 0.11874 0.12764 0.13335 0.13513 0.13734 0.14008 0.14588 0.14747 0.15810 0.15936 0.16003 0.16090 0.16193 0.16404 0.20073 0.21890 0.22090 0.22163 0.22485 0.22507 0.22823 0.23838 0.24341 0.24502 0.25037 0.25139 0.25335 0.25825 0.25978 0.26125 0.26379 0.26539 0.29095 0.29371 0.30641 0.31140 0.31332 0.31499 0.31552 0.31737 0.31783 0.32082 0.32203 0.32204 0.32373 0.32500 0.32538 0.32591 0.32679 0.32722 0.32761 0.32882 0.32935 0.33160 0.33205 0.33300 0.33389 0.35109 0.35520 0.38323 0.45445 0.45516 0.45717 0.47025 0.90078 0.97083 1.18033 1.59407 2.48532 RFO step: Lambda=-4.91150165D-07. 1 2 3 0.00172894 0.00000342 0.00000000 0.00000125 0.00000014 0.00000014 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 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 3.66231 3.66278 3.59701 3.57774 3.59729 3.57769 2.39610 2.39602 2.79545 2.61602 1.93953 2.79563 2.61613 1.93972 2.92051 2.92014 2.08813 2.08826 2.09195 2.08587 2.08598 2.09202 2.90166 2.90145 2.08420 2.08263 2.08420 2.08265 2.87081 2.08088 2.07932 2.87076 2.08094 2.07935 2.07738 2.07607 2.07735 2.07605 1.75158 1.75203 2.13571 2.04906 2.07777 2.13497 2.04972 2.07827 2.03446 1.86818 1.90190 1.90180 1.86778 1.88532 2.03108 1.89595 1.86290 1.87684 1.91495 1.87692 2.03095 1.86304 1.89627 1.91442 1.87708 1.87690 2.14425 2.14405 1.99479 2.14418 2.14375 1.99518 1.98842 1.90413 1.79523 1.96915 1.89249 1.90512 1.98819 1.90401 1.79532 1.96947 1.89241 1.90512 1.91323 1.84237 1.88516 1.95525 1.96034 1.90254 1.91300 1.84217 1.88558 1.95527 1.96052 1.90234 1.90594 1.80943 1.81572 1.99279 1.98038 1.94220 1.90588 1.80934 1.81554 1.99285 1.98038 1.94241 -0.98010 1.23762 -3.02450 -1.35397 2.82023 0.78709 -0.97995 1.23793 -3.02419 -1.35517 2.81925 0.78624 1.24083 -0.87920 -2.89833 -2.11993 2.04322 0.02409 -0.13833 2.98837 -3.05729 0.06940 1.23900 -2.90085 -0.88151 -2.11952 0.02382 2.04316 -0.13709 2.99231 -3.05834 0.07105 0.80530 2.93541 -1.31135 2.93856 -1.21451 0.82192 -1.30985 0.82026 2.85669 0.81207 -1.30424 2.94270 -1.30352 2.86336 0.82711 2.94516 0.82885 -1.20740 -1.24668 2.85297 0.74057 1.90981 -0.27373 -2.38613 -1.24228 2.85745 0.74491 1.91151 -0.27195 -2.38449 3.03423 1.01813 -1.23242 -1.20979 3.05729 0.80674 0.93846 -1.07765 2.95499 3.03365 1.01764 -1.23327 -1.21075 3.05643 0.80551 0.93737 -1.07863 2.95364 0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00000 0.00004 0.00013 0.00003 0.00008 0.00006 0.00003 0.00004 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00010 -0.00027 -0.00002 0.00003 -0.00001 0.00010 -0.00001 -0.00009 -0.00008 0.00000 0.00005 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00006 0.00006 -0.00012 -0.00005 -0.00003 0.00005 0.00002 0.00001 0.00001 -0.00011 0.00000 0.00005 0.00000 0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 0.00005 0.00002 0.00003 0.00008 -0.00001 0.00001 0.00006 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00006 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 0.00004 0.00001 -0.00008 -0.00001 -0.00004 -0.00010 -0.00001 -0.00005 -0.00007 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00001 0.00009 -0.00007 -0.00016 0.00013 -0.00004 0.00003 0.00004 0.00011 -0.00019 -0.00015 0.00008 0.00011 0.00015 -0.00011 0.00027 -0.00021 -0.00003 -0.00002 -0.00155 -0.00162 -0.00147 0.00357 0.00369 0.00379 0.00057 0.00038 0.00052 -0.00068 -0.00085 -0.00078 0.00142 0.00114 0.00095 -0.00110 -0.00138 -0.00157 0.00002 0.00091 0.00255 0.00344 0.00117 0.00125 0.00133 -0.00146 -0.00138 -0.00130 0.00014 -0.00207 0.00280 0.00058 0.00002 0.00025 0.00040 0.00003 0.00026 0.00041 0.00016 0.00039 0.00053 -0.00091 -0.00099 -0.00118 -0.00103 -0.00111 -0.00131 -0.00112 -0.00120 -0.00140 0.00050 0.00074 0.00028 -0.00039 -0.00015 -0.00061 -0.00321 -0.00301 -0.00334 -0.00100 -0.00080 -0.00113 0.00064 0.00057 0.00048 0.00027 0.00020 0.00011 0.00034 0.00026 0.00018 -0.00097 -0.00080 -0.00056 -0.00091 -0.00075 -0.00050 -0.00080 -0.00063 -0.00038 3.66238 3.66261 3.59724 3.57789 3.59729 3.57776 2.39616 2.39619 2.79559 2.61620 1.93965 2.79575 2.61618 1.93971 2.92052 2.92025 2.08818 2.08822 2.09202 2.08578 2.08587 2.09202 2.90159 2.90153 2.08417 2.08259 2.08420 2.08260 2.87080 2.08091 2.07938 2.87077 2.08096 2.07933 2.07743 2.07607 2.07734 2.07608 1.75178 1.75184 2.13511 2.04924 2.07771 2.13478 2.04965 2.07804 2.03384 1.86853 1.90193 1.90191 1.86799 1.88525 2.03059 1.89619 1.86297 1.87718 1.91481 1.87695 2.03059 1.86320 1.89618 1.91457 1.87721 1.87694 2.14418 2.14390 1.99502 2.14410 2.14365 1.99534 1.98821 1.90398 1.79510 1.96931 1.89256 1.90536 1.98811 1.90395 1.79518 1.96941 1.89256 1.90533 1.91328 1.84202 1.88535 1.95530 1.96040 1.90253 1.91309 1.84210 1.88542 1.95540 1.96048 1.90237 1.90597 1.80954 1.81554 1.99264 1.98045 1.94231 1.90603 1.80924 1.81580 1.99265 1.98035 1.94239 -0.98166 1.23600 -3.02596 -1.35040 2.82392 0.79088 -0.97937 1.23831 -3.02366 -1.35586 2.81840 0.78546 1.24225 -0.87806 -2.89738 -2.12103 2.04184 0.02252 -0.13831 2.98928 -3.05474 0.07284 1.24017 -2.89960 -0.88018 -2.12098 0.02243 2.04186 -0.13695 2.99024 -3.05555 0.07164 0.80532 2.93566 -1.31095 2.93859 -1.21425 0.82232 -1.30969 0.82065 2.85722 0.81116 -1.30522 2.94151 -1.30455 2.86225 0.82580 2.94404 0.82766 -1.20879 -1.24618 2.85371 0.74085 1.90942 -0.27388 -2.38674 -1.24549 2.85444 0.74156 1.91051 -0.27275 -2.38562 3.03488 1.01870 -1.23194 -1.20952 3.05749 0.80685 0.93879 -1.07738 2.95516 3.03268 1.01684 -1.23383 -1.21167 3.05568 0.80501 0.93657 -1.07927 2.95325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000041 0.009423 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.488301e-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 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 18 19 14 16 15 17 12 13 10 12 26 11 13 27 10 11 20 21 22 23 24 25 14 15 28 29 30 31 18 32 33 19 34 35 36 37 38 39 1.938 1.9383 1.9035 1.8933 1.9036 1.8932 1.268 1.2679 1.4793 1.3843 1.0264 1.4794 1.3844 1.0265 1.5455 1.5453 1.105 1.1051 1.107 1.1038 1.1039 1.107 1.5355 1.5354 1.1029 1.1021 1.1029 1.1021 1.5192 1.1012 1.1003 1.5191 1.1012 1.1003 1.0993 1.0986 1.0993 1.0986 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 10 10 12 11 11 13 10 10 10 11 11 20 7 7 7 9 9 22 8 8 8 9 9 24 5 5 7 6 6 8 3 3 3 12 12 28 4 4 4 13 13 30 3 3 3 18 18 32 4 4 4 19 19 34 1 1 1 16 16 36 2 2 2 17 17 38 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 12 26 26 13 27 27 11 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 7 14 14 8 15 15 12 28 29 28 29 29 13 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 100.3579 100.3842 122.3674 117.4028 119.0474 122.3246 117.4404 119.0761 116.566 107.0389 108.9709 108.9648 107.0162 108.0211 116.3725 108.6302 106.7363 107.5352 109.7185 107.5394 116.3649 106.7441 108.6484 109.6879 107.5489 107.5383 122.8563 122.8448 114.2931 122.8527 122.8279 114.3155 113.9281 109.0985 102.8588 112.8241 108.4316 109.1551 113.915 109.0918 102.8641 112.8424 108.427 109.1551 109.62 105.5598 108.0116 112.0276 112.3193 109.0077 109.6071 105.5485 108.0361 112.0285 112.3295 108.996 109.2021 103.6726 104.0332 114.1786 113.4672 111.2797 109.1991 103.6678 104.0226 114.1821 113.4673 111.2919 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 14 17 17 17 15 15 15 12 12 12 26 26 26 10 10 26 26 13 13 13 27 27 27 11 11 27 27 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 5 5 5 7 7 7 6 6 6 8 8 8 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 14 16 16 16 15 15 15 17 17 17 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 28 29 18 32 33 13 30 31 19 34 35 9 22 23 9 22 23 5 14 5 14 9 24 25 9 24 25 6 15 6 15 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 3 28 29 3 28 29 4 30 31 4 30 31 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 -56.1557 70.9104 -173.2908 -77.577 161.5872 45.097 -56.1467 70.9282 -173.2732 -77.6457 161.5309 45.0483 71.0944 -50.3744 -166.0623 -121.4631 117.0681 1.3802 -7.9258 171.2207 -175.17 3.9765 70.9893 -166.2064 -50.5067 -121.4397 1.3646 117.0643 -7.8545 171.4468 -175.2301 4.0711 46.1403 168.1867 -75.1347 168.3673 -69.5863 47.0923 -75.0488 46.9976 163.6762 46.5282 -74.7272 168.6041 -74.6862 164.0584 47.3897 168.7452 47.4898 -69.1788 -71.4296 163.4631 42.4315 109.4239 -15.6835 -136.7151 -71.1773 163.72 42.68 109.5212 -15.5814 -136.6215 173.8488 58.3346 -70.6125 -69.3158 175.1701 46.223 53.7697 -61.7445 169.3084 173.8151 58.3067 -70.6613 -69.3711 175.1206 46.1526 53.7072 -61.8011 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.16589999999985 AuxInfo=1/0/N:9,18,19,10,11,16,17,14,15,12,13,1,2,7,8,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:10.3,11.3,16.1,17.1/rA:39ClClSSO1O1NNCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s5s7;s6s8;s3s12;s4s13;s3;s4;s1s16;s2s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.630192 0.000000 4.338742 8.191985 0.000000 8.192412 4.338736 9.860065 0.000000 6.118137 5.981946 3.395968 8.102566 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0.79897 0.79965 0.91736 0.74652 0.75362 0.96931 0.74382 1.22405 0.97382 1.01205 1.08179 0.92366 1.79288 1.79310 1.80245 0.22800 0.22817 0.22753 0.79885 0.79990 0.91721 0.74634 0.75403 0.96911 0.74103 1.22737 0.97741 1.00819 1.07761 0.83890 1.80012 1.78881 1.80795 0.21094 0.21219 0.20926 0.71867 0.58101 0.82410 0.62325 0.25975 0.80844 0.74103 1.22737 0.97741 1.00819 1.07762 0.83891 1.80012 1.78879 1.80797 0.21094 0.21219 0.20926 0.71870 0.58078 0.82429 0.62330 0.25916 0.80897 1.13243 0.85926 0.97185 0.83265 1.29445 1.06021 1.06071 0.42512 0.30600 0.26113 1.13243 0.85926 0.97185 0.83266 1.29446 1.06014 1.06077 0.42512 0.30638 0.26073 1.15921 0.83115 0.82730 0.70136 0.96358 1.08443 1.05214 0.11827 0.34803 0.27574 1.15921 0.83115 0.82730 0.70136 0.96357 1.08490 1.05167 0.11825 0.34888 0.27491 1.17429 0.81421 0.72706 0.60867 0.93186 0.85180 0.88281 0.21953 0.02494 0.12267 1.17431 0.81425 0.72880 0.64156 0.79087 0.93389 0.90796 0.09148 0.13680 0.18574 1.17431 0.81425 0.72880 0.64155 0.79088 0.93374 0.90809 0.09150 0.13651 0.18605 1.17449 0.81415 0.78977 0.20498 0.88083 0.79436 0.83499 0.01960 0.12839 0.06714 1.17449 0.81415 0.78977 0.20499 0.88083 0.79412 0.83524 0.01960 0.12871 0.06684 1.17421 0.81414 0.71281 0.84014 0.88649 0.89553 0.92377 0.16088 0.22803 0.24067 1.17421 0.81414 0.71281 0.84014 0.88650 0.89534 0.92395 0.16090 0.22761 0.24106 1.17426 0.81419 0.71528 0.77137 0.93710 0.86239 0.88332 0.24656 0.17334 0.10760 1.17426 0.81419 0.71528 0.77137 0.93709 0.86258 0.88314 0.24657 0.17362 0.10733 1.17440 0.81413 0.73469 0.74127 0.86548 0.84433 0.91446 0.19933 0.17701 0.11248 1.17440 0.81413 0.73469 0.74128 0.86537 0.84468 0.91422 0.19922 0.17737 0.11222 0.50938 0.26132 0.50938 0.26134 0.50034 0.23363 0.51125 0.27629 0.51125 0.27631 0.50034 0.23362 0.50291 0.19441 0.50291 0.19441 0.50909 0.23048 0.49542 0.19350 0.50909 0.23048 0.49542 0.19349 0.50185 0.20089 0.50489 0.20724 0.50185 0.20089 0.50489 0.20724 0.51158 0.22175 0.50547 0.19859 0.51158 0.22173 0.50547 0.19859 -0.0007 0.0056 -5.1573 5.1573 -140.9025 -163.9992 -149.4284 11.1506 0.0154 -0.0147 10.5409 -12.5558 2.0150 11.1506 0.0154 -0.0147 0.0124 0.1263 47.9885 -0.1538 0.0969 -59.6435 0.1460 -0.0021 -0.5946 60.3872 -10031.5048 -2990.4724 -1033.1800 249.2464 0.0028 28.2143 -1.0037 -0.1739 -1.4003 -2020.9901 -1827.9635 -722.0237 -0.2115 -0.2728 63.2489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.16589999999985 AuxInfo=1/0/N:9,18,19,10,11,16,17,14,15,12,13,1,2,7,8,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:10.3,11.3,16.1,17.1/rA:39ClClSSO1O1NNCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s5s7;s6s8;s3s12;s4s13;s3;s4;s1s16;s2s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.310635 0.000000 4.562558 5.309861 0.000000 5.300059 4.562542 8.396932 0.000000 6.112218 5.704447 3.457264 7.851934 0.000000 5.700894 6.110170 7.850049 3.454502 6.373786 0.000000 4.693847 3.572832 3.789008 5.669764 2.329958 4.919369 0.000000 3.571945 4.697371 5.666535 3.790089 4.917661 2.329935 3.381125 0.000000 5.522938 5.519298 5.531174 5.526561 3.243491 3.240878 2.570575 2.570379 0.000000 5.482141 4.374291 5.129173 5.284364 2.874529 3.951933 1.479291 3.085200 1.545470 0.000000 4.380346 5.483698 5.283106 5.128440 3.947975 2.873585 3.082472 1.479382 1.545273 2.629157 0.000000 5.193027 4.474925 2.889936 7.010609 1.267959 6.052403 1.384336 4.380134 3.268830 2.509440 3.765050 0.000000 4.470224 5.194121 7.007716 2.889771 6.052038 1.267918 4.381692 1.384395 3.267170 3.768833 2.509058 5.534368 0.000000 5.054037 4.267682 1.903453 7.631082 2.465231 7.201437 2.454204 5.284114 4.697067 3.854982 4.919628 1.535492 6.490553 0.000000 4.258713 5.054988 7.626772 1.903606 7.200616 2.464900 5.284744 2.454466 4.694763 4.921638 3.855235 6.489951 1.535382 7.196724 0.000000 2.828505 4.828527 1.893259 7.080326 3.982296 6.541899 3.572045 4.238187 4.829017 4.722277 4.108543 3.277871 5.575601 2.916066 6.072014 0.000000 4.822476 2.828647 7.084968 1.893233 6.545469 3.978938 4.242528 3.574541 4.823644 4.107457 4.721845 5.580720 3.278268 6.079517 2.916721 6.074014 0.000000 1.938011 3.932254 2.797111 6.436236 5.024059 6.657713 3.962608 4.366509 5.504091 5.161129 4.726726 4.037853 5.530699 3.455311 5.652034 1.519168 5.415116 0.000000 3.927301 1.938261 6.440666 2.796848 6.660526 5.022487 4.368279 3.966511 5.500899 4.723962 5.163256 5.534205 4.039334 5.657957 3.456661 5.415740 1.519140 4.450530 0.000000 6.279955 6.091024 6.630336 5.378093 4.194333 2.725209 3.463824 2.945826 1.104993 2.147158 2.172262 4.273472 3.169733 5.720236 4.651716 5.878369 4.916219 6.462428 5.851476 0.000000 6.101588 6.281147 5.390128 6.626227 2.731606 4.188995 2.949044 3.464065 1.105058 2.172561 2.146732 3.175596 4.270926 4.659162 5.718142 4.929810 5.875071 5.862215 6.462847 1.788207 0.000000 6.530288 5.035611 5.598311 6.127377 2.797998 4.717281 2.111887 4.149291 2.155199 1.107013 3.533544 2.743849 4.731775 4.133937 5.916872 5.507287 4.890850 6.037780 5.583470 2.510921 2.389845 0.000000 5.476682 3.905686 5.822741 4.352518 3.922418 3.497717 2.084962 2.968888 2.181275 1.103793 3.009956 3.365456 3.311771 4.507136 4.287477 5.249922 3.154812 5.399048 3.994664 2.392944 3.072664 1.783343 0.000000 3.916795 5.479955 4.348970 5.823456 3.488423 3.921928 2.961657 2.085184 2.180752 3.006241 1.103851 3.302696 3.365633 4.281407 4.508503 3.156933 5.251028 3.999813 5.403130 3.072832 2.394285 3.881440 3.591319 0.000000 5.043188 6.532347 6.124419 5.598431 4.711531 2.798251 4.146499 2.112227 2.155236 3.534352 1.107049 4.726828 2.744368 5.913539 4.135645 4.891094 5.507333 5.586438 6.040838 2.392092 2.507711 4.304983 3.886923 1.783406 0.000000 4.249501 2.550670 3.889299 5.169679 3.232961 5.077611 1.026356 3.458123 3.320307 2.153895 3.583591 2.085546 4.369051 2.565229 4.989911 3.559469 3.585693 3.540681 3.493990 4.115090 3.876276 2.848691 2.274325 3.484499 4.687457 0.000000 2.549049 4.256142 5.164227 3.892396 5.074607 3.233266 3.456683 1.026456 3.320387 3.584880 2.154467 4.365967 2.085979 4.987795 2.566286 3.578459 3.564957 3.490896 3.547881 3.873234 4.116987 4.688566 3.489552 2.275230 2.849399 3.326896 0.000000 4.767380 3.326997 2.492654 7.118599 3.357418 7.192988 2.563377 5.288127 5.058590 4.015863 5.223087 2.210879 6.391439 1.102911 6.895868 3.173281 5.468352 3.196965 4.893607 6.015194 5.240826 4.385591 4.413590 4.699479 6.287186 2.227433 4.894209 0.000000 6.120084 5.050732 2.402380 8.600902 2.682750 8.120350 3.259654 6.301861 5.421682 4.530623 5.824161 2.154622 7.487529 1.102081 8.242628 3.846219 6.978383 4.434575 6.591780 6.409760 5.237668 4.565322 5.235775 5.195000 6.779929 3.452490 6.063686 1.796850 0.000000 3.316748 4.768612 7.112253 2.492700 7.190736 3.357749 5.286531 2.563850 5.057123 5.223440 4.017337 6.388820 2.211006 6.893604 1.102912 5.459138 3.174101 4.886272 3.198758 5.234648 6.015192 6.288313 4.702954 4.416421 4.389021 4.893456 2.228448 6.550840 7.975855 0.000000 5.041233 6.120985 8.595271 2.402601 8.119242 2.683482 6.302652 3.259362 5.419951 5.827206 4.530859 7.486630 2.154472 8.242025 1.102090 6.969644 3.846766 6.585012 4.435748 5.231605 6.407269 6.784682 5.202733 5.237005 4.567100 6.065940 3.452434 7.977709 9.290287 1.796858 0.000000 3.110388 5.849460 2.432164 7.768918 4.661524 7.036944 4.547585 4.756079 5.443416 5.578783 4.545497 4.170567 6.084010 3.847829 6.567222 1.101154 6.946145 2.185227 6.279165 6.471620 5.441800 6.364967 6.148676 3.510865 5.133289 4.617590 4.088990 4.208355 4.664468 5.892292 7.359946 0.000000 2.968398 4.712294 2.466464 6.482370 3.344603 5.577087 2.839730 3.331255 3.750170 3.791683 3.035052 2.724411 4.705341 2.910176 5.405407 1.100329 5.533227 2.188201 5.135647 4.795660 3.874969 4.619161 4.371331 2.086680 3.847591 3.025090 2.850425 3.270531 3.904395 4.948753 6.296335 1.792348 0.000000 5.844130 3.111050 7.776720 2.432001 7.042414 4.656867 4.762548 4.549813 5.436868 4.544433 5.577508 6.091747 4.170441 6.578103 3.848164 6.948271 1.101187 6.280294 2.185239 5.426213 6.466757 5.133190 3.507661 6.149070 6.363697 4.098985 4.623058 5.904923 7.372658 4.209085 4.664601 7.877746 6.419751 0.000000 4.707889 2.968086 6.486908 2.466796 5.580531 3.341592 3.336092 2.842228 3.744534 3.034387 3.790668 4.710435 2.725096 5.412497 2.910942 5.533804 1.100345 5.135497 2.188314 3.861534 4.791940 3.847841 2.085450 4.371365 4.618475 2.858417 3.030115 4.957252 6.304331 3.271194 3.905170 6.418593 4.853719 1.792258 0.000000 2.443670 2.894765 3.015805 5.978623 4.848310 6.519017 3.453576 4.347150 5.346687 4.715291 4.807032 3.698158 5.416016 3.060840 5.501926 2.210059 4.720196 1.099302 3.709013 6.263505 5.801633 5.543675 4.833486 4.245238 5.787427 2.815193 3.548164 2.498153 4.043144 4.834014 6.519690 3.124697 2.602786 5.476021 4.491654 0.000000 2.448548 4.577178 3.118193 7.255477 5.883238 7.680273 4.981512 5.395372 6.587990 6.233660 5.776748 4.925719 6.519629 4.096019 6.506161 2.200924 6.273090 1.098610 5.148434 7.555198 6.901347 7.077294 6.467155 5.002632 6.586667 4.523129 4.473189 3.796982 4.939252 5.644323 7.393360 2.499877 3.115443 7.108456 6.105496 1.814390 0.000000 2.888843 2.443814 5.979512 3.015276 6.520427 4.848538 4.346920 3.458188 5.345811 4.805084 4.719327 5.417051 3.700437 5.504196 3.062387 4.718391 2.210064 3.706735 1.099287 5.794223 6.266562 5.785144 4.242049 4.839526 5.549073 3.547845 2.822798 4.837344 6.522423 2.500065 4.044494 5.472496 4.490112 3.124704 2.603304 3.175733 4.392761 0.000000 4.572192 2.448609 7.260419 3.118342 7.683189 5.881664 5.397094 4.985592 6.584506 5.773653 6.236004 6.523288 4.927431 6.512475 4.098013 6.273926 2.200892 5.148740 1.098599 6.889885 7.555305 6.583186 4.996990 6.471744 7.080739 4.476134 4.530570 5.652034 7.400768 3.799758 4.941121 7.107444 6.105788 2.499512 3.115434 4.395529 5.684945 1.814500 0.000000 0.3090738 0.1751231 0.1560118 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 69090 LenC2= 12668 LenP2D= 37860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.35D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2405.74044975535 -2405.57041616892 0.170033586433 -2405.96019170671 -0.389775537793 -2405.93376039744 0.026431309272 -2406.10827294492 -0.174512547484 -2406.13810221294 -0.029829268015 -2406.13915424822 -0.001052035285 -2406.13926112360 -0.000106875374 -2406.13927026029 -0.000009136695 -2406.13919566711 0.000074593185 -2406.13919590977 -0.000000242660 -2406.13919554050 0.000000369269 -2406.13919616807 -0.000000627572 -2406.13919618150 -0.000000013427 -2406.13919618187 -0.000000000369 -2406.13919618197 -0.000000000102 -2406.13919618198 -0.000000000009 -2406.13919618 17 2.399176151458e+03 -9.771906550726e+03 2.924321507727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81879693e-04 2.19767496e-03 -2.02904000e+00 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 17 17 16 16 8 8 7 7 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 1 1 -0.024215918 0.028033899 -0.010585154 0.024224928 -0.027993412 -0.010660127 0.045118323 0.001307915 0.023069770 -0.045119521 -0.001367853 0.023067482 -0.004512398 -0.041355797 0.058133419 0.004508000 0.041216281 0.058233101 -0.006713704 -0.002625309 0.009942927 0.006710572 0.002598860 0.009955364 -0.000001544 -0.000013009 0.012470553 -0.000275156 -0.010989279 0.000202441 0.000281932 0.010994453 0.000217656 -0.010674245 0.028073263 -0.055705260 0.010680855 -0.027933189 -0.055779462 -0.004591439 -0.024591069 -0.017312014 0.004590934 0.024632202 -0.017246634 -0.011772789 0.015974496 0.011399463 0.011778085 -0.016005492 0.011356371 0.021577905 -0.012545976 -0.008126788 -0.021589497 0.012562254 -0.008087972 -0.000531864 0.001957087 -0.002748277 0.000529197 -0.001953436 -0.002753106 0.004804146 0.007442009 -0.008088198 0.002080586 0.000296710 0.002345567 -0.002083259 -0.000303046 0.002345773 -0.004803284 -0.007424772 -0.008102167 0.004565143 0.001618144 -0.007803222 -0.004565836 -0.001601747 -0.007810506 -0.002903472 0.002683700 -0.000467378 -0.004952926 0.009152403 0.002564280 0.002906022 -0.002686072 -0.000480079 0.004953229 -0.009157159 0.002544757 -0.000193031 -0.004880000 -0.005150349 0.002773247 -0.001170922 -0.004102078 0.000192486 0.004891163 -0.005135800 -0.002774445 0.001179888 -0.004106200 0.000522940 0.000585485 0.003193212 -0.003937293 -0.003407901 0.003001901 -0.000523222 -0.000598323 0.003196558 0.003936316 0.003403550 0.003010173 0.058233101 0.016621095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2406.18495506139 -2406.18499500093 -0.000039939543 -2406.18499440078 0.000000600150 -2406.18499525868 -0.000000857895 -2406.18499535083 -0.000000092151 -2406.18499536942 -0.000000018593 -2406.18499536985 -0.000000000429 -2406.18499537006 -0.000000000214 -2406.18499537002 0.000000000037 -2406.18499537 9 2.398016685665e+03 -9.990531829621e+03 3.034308571719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V -100.718917 -100.718743 -88.106730 -88.106635 -18.741055 -18.740973 -14.038638 -14.038585 -10.012917 -10.012846 -9.985718 -9.985568 -9.957867 -9.957763 -9.950688 -9.950605 -9.944776 -9.944736 -9.900558 -9.197335 -9.197157 -7.706851 -7.706754 -7.022139 -7.021960 -7.010270 -7.010094 -7.009693 -7.009516 -5.730441 -5.730346 -5.725783 -5.725685 -5.715414 -5.715317 -0.954752 -0.954177 -0.856440 -0.849603 -0.800272 -0.798486 -0.753613 -0.752513 -0.720865 -0.700485 -0.688333 -0.651576 -0.623452 -0.614546 -0.580860 -0.566456 -0.557383 -0.538416 -0.522062 -0.481582 -0.468332 -0.463751 -0.462119 -0.442708 -0.439287 -0.422375 -0.414172 -0.411208 -0.410111 -0.407408 -0.403154 -0.393755 -0.382233 -0.379741 -0.376157 -0.366769 -0.359611 -0.355270 -0.351371 -0.343134 -0.325939 -0.320274 -0.319221 -0.308392 -0.301002 -0.299480 -0.291208 -0.286080 -0.283736 -0.280878 -0.235755 -0.227019 -0.222173 -0.219186 -0.208085 -0.205795 -0.076345 -0.070482 -0.059444 -0.056107 -0.004306 -0.000086 0.014173 0.017817 0.027708 0.048686 0.051068 0.071907 0.087548 0.088967 0.096839 0.100479 0.105030 0.108526 0.116139 0.117937 0.129768 0.136388 0.141471 0.143618 0.144924 0.146182 0.159776 0.164811 0.167985 0.173479 0.186528 0.186927 0.193274 0.201382 0.209191 0.216528 0.223666 0.229434 0.240571 0.245853 0.256438 0.259549 0.260050 0.270120 0.271719 0.277474 0.288993 0.301535 0.301867 0.306643 0.309349 0.322539 0.333808 0.335756 0.343213 0.349948 0.356897 0.363076 0.384338 0.386041 0.394540 0.398714 0.400537 0.410233 0.429079 0.439813 0.453774 0.474013 0.478953 0.487990 0.492767 0.496156 0.511227 0.524342 0.555404 0.562732 0.578260 0.600676 0.605595 0.612237 0.613250 0.623723 0.626545 0.648851 0.659345 0.666861 0.685628 0.698494 0.711910 0.718193 0.719839 0.740613 0.765418 0.771392 0.803174 0.806874 0.819563 0.826016 0.860190 0.861144 0.879608 0.884911 0.897794 0.901209 0.939079 0.959577 0.964021 0.981244 1.005621 1.019583 1.021774 1.033606 1.044581 1.057394 1.069382 1.074425 1.099164 1.103281 1.120987 1.122085 1.139760 1.148487 1.163588 1.171678 1.206241 1.240872 1.263659 1.272466 1.313437 1.335010 1.382765 1.394407 1.430515 1.533947 1.688411 1.690570 5.125419 5.126114 5.131749 5.133309 5.201002 5.203782 5.881487 5.899054 5.904049 5.917062 5.951845 5.966595 7.382795 7.397705 8.665013 8.700902 22.396021 22.408479 22.451056 22.458739 22.497986 22.569316 22.572409 22.590167 22.605814 22.610820 22.647260 31.464518 31.489785 41.550933 41.551140 191.620268 191.636577 217.536123 217.570696 137.017154 137.017156 121.096321 121.096321 29.117568 29.117564 22.045741 22.045779 15.958207 15.958206 15.958063 15.958062 15.956591 15.956594 15.955821 15.955822 15.958918 15.959300 15.957369 21.398721 21.398726 18.393930 18.393932 20.481335 20.481343 20.496586 20.496589 20.497535 20.497539 17.454044 17.454043 17.461186 17.461191 17.474787 17.474788 2.443310 2.460367 2.080537 2.140913 2.178204 2.188220 2.069194 2.136305 1.628414 1.815239 1.800619 1.802104 2.032323 1.774653 1.585117 1.715608 1.659385 1.609880 1.527495 1.296239 1.015741 0.956937 1.322641 1.164533 1.368320 1.235224 1.557389 1.478214 1.267010 1.274003 1.281157 1.217278 1.371931 1.597016 1.570078 1.256522 1.388980 2.209522 2.229089 1.505069 1.715701 1.314835 1.520226 1.461227 1.962709 1.843520 2.281595 2.251263 2.274506 2.284557 1.924874 1.947243 2.116622 2.079953 2.185418 2.230479 2.439416 2.541825 2.171263 2.184844 1.842323 1.971970 1.916981 2.082545 1.635201 1.327828 1.166300 1.494204 1.140410 1.197804 1.172312 1.151668 1.530916 1.500823 1.362038 1.294153 1.387279 1.244045 1.487368 1.390113 1.414784 1.285683 1.451345 1.348669 1.382982 1.337849 1.477374 1.527020 1.634776 1.277774 1.306620 1.310328 1.639880 1.431099 1.306624 1.216047 1.370877 1.475223 1.496541 1.418638 1.340521 1.751799 1.461378 1.478306 1.512659 1.744826 2.174121 1.774995 1.695468 1.826803 1.716473 1.906817 2.047081 2.827150 2.239894 2.301170 2.239505 2.395508 2.725596 1.768691 2.294070 1.769884 1.999753 2.323023 2.898920 3.306628 2.894596 2.578713 2.386743 2.155492 2.788960 2.502658 2.420078 2.380982 2.667155 2.516757 2.437057 2.548156 2.558660 2.306234 2.612555 2.669611 2.913171 2.660254 2.689866 3.139339 3.167972 3.001494 2.636358 2.864633 2.823305 2.809030 2.711356 2.733690 2.766324 2.841961 2.849978 2.704357 2.737484 2.832409 2.968404 2.784093 3.086128 3.178745 2.803804 3.136997 3.125141 2.775688 3.151867 3.224049 2.808557 2.809504 2.882100 2.673475 2.975285 2.717203 2.787339 2.741309 2.841532 2.841111 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10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97414 1.01197 1.08018 0.93233 1.79110 1.79433 1.80178 0.22866 0.22856 0.22783 0.76911 0.80932 0.90495 0.77400 0.82692 0.98914 0.74383 1.22404 0.97414 1.01198 1.08015 0.93237 1.79114 1.79427 1.80179 0.22865 0.22857 0.22784 0.76964 0.80855 0.90507 0.77477 0.82601 0.98969 0.74109 1.22728 0.97857 1.00770 1.08578 0.86004 1.79436 1.78943 1.80997 0.21223 0.21244 0.20933 0.63837 0.58258 0.84458 0.54473 0.33715 0.89803 0.74109 1.22728 0.97857 1.00770 1.08579 0.86000 1.79429 1.78928 1.81019 0.21224 0.21247 0.20929 0.63742 0.58066 0.84742 0.54300 0.33371 0.90331 1.13252 0.85918 0.97404 0.85847 1.25707 1.03742 1.08086 0.40894 0.38124 0.25458 1.13252 0.85918 0.97402 0.85847 1.26056 1.03718 1.07770 0.41188 0.38136 0.25154 1.15921 0.83111 0.82772 0.71053 0.96182 1.15061 0.98473 0.07939 0.49304 0.16849 1.15921 0.83111 0.82770 0.71065 0.96149 1.15073 0.98486 0.07972 0.49354 0.16805 1.17428 0.81426 0.72687 0.61056 0.95236 0.82656 0.88898 0.21329 0.01970 0.15866 1.17433 0.81425 0.73379 0.62521 0.86265 0.92518 0.84030 0.14089 0.14562 0.10398 1.17433 0.81425 0.73378 0.62541 0.85934 0.92547 0.84328 0.13857 0.14591 0.10566 1.17455 0.81418 0.78880 0.23775 0.85180 0.74618 0.88130 0.02803 0.17531 0.02096 1.17455 0.81418 0.78883 0.23761 0.85249 0.74583 0.88099 0.02780 0.17547 0.02074 1.17432 0.81413 0.71427 0.84702 0.90678 0.85145 0.89442 0.22518 0.18799 0.19561 1.17432 0.81413 0.71426 0.84707 0.90453 0.85128 0.89683 0.22200 0.18825 0.19843 1.17432 0.81419 0.71622 0.78370 0.86660 0.87856 0.90404 0.15100 0.20474 0.14501 1.17432 0.81419 0.71622 0.78377 0.86901 0.87805 0.90214 0.15409 0.20456 0.14201 1.17458 0.81402 0.74486 0.74438 0.77407 0.83802 0.93902 0.13805 0.19452 0.14955 1.17458 0.81401 0.74488 0.74443 0.77616 0.83725 0.93759 0.14125 0.19483 0.14615 0.50973 0.23631 0.50975 0.23671 0.51042 0.23608 0.51806 0.27271 0.51802 0.27272 0.51041 0.23610 0.48776 0.20097 0.48767 0.20105 0.51003 0.23023 0.50239 0.20143 0.51001 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0.7118 156.9685 0.7171 -0.0156 -13.7209 1.4292 -0.3140 62.5959 19.2505 -6166.4757 -1839.3647 -2754.2852 448.5762 12.1974 299.8489 -5.6234 13.1482 -7.1689 -1117.1200 -1526.0843 -826.0373 -1.6315 3.1428 226.9083 0 -2406.1849954 7.029E-9 4.487E-5 -8.8190065,9.4162682,-0.5972617,5.4831879,0.027578,-0.1118972 C01 [X(C11H20Cl2N2O2S2)] -0.0127566 -0.0083577 -1.7761533 @ -0.000008326 0.000009520 -0.000003295 -0.000001608 0.000040831 0.000003978 0.000012780 0.000042178 -0.000015378 0.000005904 0.000008745 0.000011265 0.000038163 0.000028434 0.000026422 -0.000044486 0.000084881 0.000129235 -0.000109054 0.000148946 -0.000079144 0.000070823 -0.000084913 -0.000012472 -0.000013362 -0.000000122 0.000032358 0.000001773 -0.000017402 0.000038856 0.000117327 0.000034602 -0.000015072 0.000046437 -0.000133299 -0.000008866 -0.000020249 -0.000206816 -0.000140937 -0.000006210 -0.000042708 0.000033708 -0.000012713 0.000104507 0.000009548 -0.000010978 -0.000024747 -0.000003136 -0.000012123 0.000026549 -0.000003221 0.000010602 0.000008955 -0.000026484 0.000061935 -0.000061634 -0.000020452 -0.000000663 0.000017601 0.000024299 -0.000013122 -0.000008398 -0.000006229 -0.000005455 -0.000037149 -0.000001302 0.000024263 0.000008189 0.000014488 -0.000035475 0.000005913 0.000035421 -0.000019045 0.000006682 -0.000012079 -0.000007036 -0.000050669 -0.000059628 -0.000037800 0.000047144 -0.000018679 0.000016969 0.000033635 -0.000013181 -0.000014370 0.000010085 0.000011666 0.000003612 -0.000010354 -0.000001909 -0.000010469 -0.000018163 -0.000012520 0.000013044 0.000011877 0.000014191 -0.000009450 0.000012308 0.000010090 -0.000003513 -0.000004026 0.000013588 -0.000001833 0.000011208 -0.000006391 -0.000016288 -0.000027819 0.000033213 -0.000003901 0.000007672 0.000002576 0.000001293 0.000010526 0.000022874 -0.000007397 0.000007233 -0.000007402 327.16589999999985 AuxInfo=1/0/N:9,18,19,10,11,16,17,14,15,12,13,1,2,7,8,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:10.3,11.3,16.1,17.1/rA:39ClClSSO1O1NNCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s5s7;s6s8;s3s12;s4s13;s3;s4;s1s16;s2s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246188 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H20Cl2N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.16589999999985 0 1 AuxInfo=1/0/N:9,18,19,10,11,16,17,14,15,12,13,1,2,7,8,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:10.3,11.3,16.1,17.1/rA:39ClClSSO1O1NNCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s5s7;s6s8;s3s12;s4s13;s3;s4;s1s16;s2s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2199.inp" -scrdir="/scratch/" chk=000246188-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 000246188 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 35 35 32 32 16 16 14 14 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 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000109 0.069007 0.021524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.644861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.0215489469 262 584 262 91 91 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 39 39 39 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 0 0 327.16589999999985 AuxInfo=1/0/N:9,18,19,10,11,16,17,14,15,12,13,1,2,7,8,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:10.3,11.3,16.1,17.1/rA:39ClClSSO1O1NNCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s5s7;s6s8;s3s12;s4s13;s3;s4;s1s16;s2s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.310635 0.000000 4.562558 5.309862 0.000000 5.300058 4.562541 8.396932 0.000000 6.112218 5.704447 3.457265 7.851934 0.000000 5.700894 6.110170 7.850050 3.454502 6.373786 0.000000 4.693847 3.572833 3.789009 5.669764 2.329958 4.919369 0.000000 3.571946 4.697371 5.666536 3.790088 4.917661 2.329935 3.381126 0.000000 5.522938 5.519298 5.531175 5.526561 3.243490 3.240879 2.570575 2.570379 0.000000 5.482141 4.374291 5.129174 5.284364 2.874529 3.951933 1.479291 3.085200 1.545469 0.000000 4.380346 5.483698 5.283107 5.128440 3.947976 2.873586 3.082473 1.479383 1.545273 2.629157 0.000000 5.193026 4.474925 2.889936 7.010609 1.267960 6.052404 1.384336 4.380134 3.268830 2.509440 3.765051 0.000000 4.470224 5.194120 7.007716 2.889770 6.052039 1.267918 4.381692 1.384395 3.267171 3.768834 2.509058 5.534368 0.000000 5.054037 4.267683 1.903454 7.631082 2.465232 7.201437 2.454205 5.284115 4.697067 3.854983 4.919629 1.535492 6.490553 0.000000 4.258713 5.054987 7.626773 1.903606 7.200617 2.464900 5.284745 2.454466 4.694764 4.921639 3.855236 6.489951 1.535382 7.196725 0.000000 2.828505 4.828527 1.893258 7.080326 3.982296 6.541900 3.572045 4.238188 4.829018 4.722277 4.108543 3.277870 5.575601 2.916066 6.072015 0.000000 4.822476 2.828647 7.084968 1.893233 6.545469 3.978938 4.242528 3.574542 4.823645 4.107458 4.721845 5.580721 3.278268 6.079518 2.916721 6.074015 0.000000 1.938011 3.932254 2.797111 6.436235 5.024059 6.657714 3.962608 4.366510 5.504091 5.161130 4.726727 4.037853 5.530700 3.455311 5.652035 1.519168 5.415117 0.000000 3.927300 1.938260 6.440666 2.796848 6.660526 5.022487 4.368279 3.966512 5.500899 4.723963 5.163256 5.534205 4.039333 5.657957 3.456661 5.415740 1.519140 4.450530 0.000000 6.279955 6.091024 6.630336 5.378094 4.194332 2.725210 3.463824 2.945826 1.104993 2.147157 2.172261 4.273472 3.169733 5.720236 4.651717 5.878369 4.916220 6.462428 5.851476 0.000000 6.101588 6.281147 5.390128 6.626227 2.731606 4.188996 2.949044 3.464065 1.105057 2.172560 2.146732 3.175596 4.270926 4.659162 5.718142 4.929810 5.875071 5.862214 6.462847 1.788207 0.000000 6.530287 5.035610 5.598311 6.127377 2.797997 4.717281 2.111886 4.149291 2.155198 1.107012 3.533544 2.743849 4.731775 4.133937 5.916871 5.507287 4.890850 6.037779 5.583469 2.510921 2.389845 0.000000 5.476682 3.905686 5.822741 4.352518 3.922418 3.497717 2.084962 2.968888 2.181275 1.103793 3.009956 3.365457 3.311771 4.507136 4.287477 5.249922 3.154812 5.399048 3.994665 2.392944 3.072664 1.783343 0.000000 3.916796 5.479954 4.348971 5.823456 3.488423 3.921929 2.961657 2.085184 2.180752 3.006240 1.103850 3.302696 3.365633 4.281407 4.508502 3.156934 5.251028 3.999814 5.403129 3.072831 2.394284 3.881439 3.591319 0.000000 5.043188 6.532347 6.124420 5.598431 4.711532 2.798251 4.146499 2.112228 2.155237 3.534352 1.107049 4.726829 2.744369 5.913539 4.135646 4.891095 5.507333 5.586439 6.040839 2.392092 2.507711 4.304983 3.886923 1.783406 0.000000 4.249501 2.550670 3.889300 5.169679 3.232961 5.077611 1.026356 3.458124 3.320306 2.153895 3.583591 2.085546 4.369051 2.565229 4.989912 3.559470 3.585694 3.540681 3.493990 4.115090 3.876276 2.848690 2.274325 3.484499 4.687458 0.000000 2.549049 4.256142 5.164228 3.892395 5.074608 3.233266 3.456683 1.026457 3.320388 3.584881 2.154468 4.365967 2.085979 4.987796 2.566286 3.578460 3.564958 3.490896 3.547881 3.873235 4.116987 4.688566 3.489553 2.275230 2.849399 3.326897 0.000000 4.767380 3.326998 2.492654 7.118598 3.357418 7.192988 2.563377 5.288127 5.058589 4.015863 5.223087 2.210879 6.391439 1.102911 6.895868 3.173280 5.468352 3.196965 4.893607 6.015194 5.240826 4.385590 4.413590 4.699478 6.287186 2.227433 4.894209 0.000000 6.120083 5.050732 2.402381 8.600901 2.682749 8.120350 3.259654 6.301861 5.421681 4.530623 5.824161 2.154622 7.487529 1.102080 8.242628 3.846219 6.978383 4.434575 6.591779 6.409759 5.237667 4.565321 5.235774 5.195000 6.779929 3.452489 6.063686 1.796849 0.000000 3.316749 4.768612 7.112253 2.492699 7.190737 3.357748 5.286531 2.563851 5.057124 5.223440 4.017337 6.388820 2.211006 6.893604 1.102911 5.459139 3.174101 4.886273 3.198758 5.234649 6.015192 6.288313 4.702954 4.416421 4.389022 4.893456 2.228448 6.550840 7.975856 0.000000 5.041233 6.120985 8.595270 2.402602 8.119242 2.683481 6.302652 3.259362 5.419951 5.827206 4.530859 7.486630 2.154471 8.242025 1.102090 6.969644 3.846767 6.585012 4.435749 5.231605 6.407269 6.784682 5.202733 5.237004 4.567099 6.065940 3.452433 7.977709 9.290287 1.796857 0.000000 3.110388 5.849460 2.432164 7.768917 4.661524 7.036944 4.547585 4.756080 5.443415 5.578782 4.545497 4.170566 6.084010 3.847829 6.567222 1.101153 6.946145 2.185227 6.279164 6.471620 5.441799 6.364966 6.148676 3.510865 5.133289 4.617589 4.088990 4.208354 4.664468 5.892292 7.359945 0.000000 2.968398 4.712294 2.466464 6.482370 3.344603 5.577088 2.839731 3.331256 3.750170 3.791683 3.035052 2.724411 4.705341 2.910177 5.405407 1.100329 5.533228 2.188201 5.135647 4.795660 3.874969 4.619160 4.371331 2.086681 3.847591 3.025090 2.850425 3.270531 3.904395 4.948754 6.296335 1.792347 0.000000 5.844130 3.111050 7.776720 2.432001 7.042414 4.656866 4.762548 4.549813 5.436869 4.544433 5.577509 6.091748 4.170441 6.578103 3.848164 6.948272 1.101187 6.280294 2.185239 5.426213 6.466757 5.133189 3.507661 6.149070 6.363697 4.098985 4.623058 5.904923 7.372658 4.209085 4.664601 7.877746 6.419751 0.000000 4.707889 2.968086 6.486909 2.466795 5.580532 3.341592 3.336093 2.842228 3.744535 3.034388 3.790669 4.710436 2.725096 5.412497 2.910943 5.533805 1.100345 5.135497 2.188314 3.861534 4.791941 3.847840 2.085450 4.371365 4.618476 2.858417 3.030115 4.957253 6.304331 3.271194 3.905170 6.418593 4.853719 1.792257 0.000000 2.443669 2.894765 3.015805 5.978622 4.848310 6.519018 3.453577 4.347151 5.346687 4.715292 4.807032 3.698158 5.416016 3.060841 5.501926 2.210059 4.720197 1.099302 3.709013 6.263506 5.801633 5.543675 4.833486 4.245238 5.787428 2.815194 3.548164 2.498153 4.043144 4.834014 6.519690 3.124697 2.602786 5.476022 4.491655 0.000000 2.448548 4.577178 3.118193 7.255476 5.883238 7.680273 4.981512 5.395372 6.587990 6.233660 5.776747 4.925718 6.519629 4.096019 6.506160 2.200923 6.273090 1.098610 5.148434 7.555197 6.901346 7.077293 6.467154 5.002632 6.586667 4.523130 4.473188 3.796982 4.939252 5.644323 7.393360 2.499877 3.115442 7.108456 6.105496 1.814390 0.000000 2.888842 2.443813 5.979512 3.015275 6.520427 4.848538 4.346920 3.458189 5.345812 4.805085 4.719328 5.417051 3.700437 5.504196 3.062388 4.718391 2.210065 3.706735 1.099287 5.794224 6.266562 5.785144 4.242049 4.839527 5.549073 3.547846 2.822798 4.837344 6.522423 2.500065 4.044494 5.472496 4.490112 3.124705 2.603304 3.175733 4.392760 0.000000 4.572191 2.448609 7.260419 3.118342 7.683189 5.881664 5.397094 4.985592 6.584507 5.773653 6.236005 6.523288 4.927430 6.512475 4.098013 6.273926 2.200892 5.148740 1.098600 6.889886 7.555305 6.583186 4.996991 6.471744 7.080739 4.476134 4.530571 5.652035 7.400768 3.799758 4.941122 7.107443 6.105788 2.499513 3.115435 4.395529 5.684944 1.814500 0.000000 C11H20Cl2N2O2S2 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 0 0 327.16589999999985 AuxInfo=1/0/N:9,18,19,10,11,16,17,14,15,12,13,1,2,7,8,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:10.3,11.3,16.1,17.1/rA:39ClClSSO1O1NNCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s5s7;s6s8;s3s12;s4s13;s3;s4;s1s16;s2s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3090738 0.1751231 0.1560118 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= 14535 NPrTT= 69090 LenC2= 12668 LenP2D= 37860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.35D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2405.76564082001 -2404.41988416098 1.345756659037 -2405.51183729158 -1.091953130605 -2406.14229842299 -0.630461131412 -2406.17422347980 -0.031925056805 -2406.17786752803 -0.003644048227 -2406.18325793154 -0.005390403519 -2406.18447997332 -0.001222041776 -2406.18464427734 -0.000164304021 -2406.18468420033 -0.000039922985 -2406.18468815349 -0.000003953163 -2406.18492581789 -0.000237664403 -2406.18492597120 -0.000000153312 -2406.18492601217 -0.000000040964 -2406.18492677815 -0.000000765977 -2406.18492684095 -0.000000062802 -2406.18492684193 -0.000000000979 -2406.18492684232 -0.000000000397 -2406.18492684246 -0.000000000132 -2406.18492684237 0.000000000086 -2406.18492684 20 2.398016852575e+03 -9.990532101800e+03 3.034308773435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629011. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.06D+02 6.35D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.20D+02 2.55D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 7.60D-01 8.08D-02. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.03D-03 3.05D-03. 71 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 8.53D-08 2.12D-05. 6 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.29D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 8.98D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.164 0.032 176.819 16.330 0.013 167.373 449.897 0.092 299.854 41.745 0.052 299.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4040S 2018-01-30T08:54:18.000+01:00 -100.71891 -100.71874 -88.10673 -88.10664 -18.74105 -18.74097 -14.03864 -14.03858 -10.01292 -10.01285 -9.98572 -9.98557 -9.95787 -9.95776 -9.95069 -9.95060 -9.94477 -9.94473 -9.90053 -9.19733 -9.19716 -7.70685 -7.70676 -7.02214 -7.02196 -7.01026 -7.01009 -7.00969 -7.00952 -5.73044 -5.73035 -5.72579 -5.72569 -5.71542 -5.71533 -0.95475 -0.95418 -0.85644 -0.84960 -0.80027 -0.79848 -0.75361 -0.75251 -0.72086 -0.70048 -0.68833 -0.65157 -0.62345 -0.61454 -0.58086 -0.56645 -0.55738 -0.53841 -0.52206 -0.48158 -0.46833 -0.46375 -0.46212 -0.44271 -0.43928 -0.42237 -0.41417 -0.41121 -0.41010 -0.40741 -0.40315 -0.39376 -0.38223 -0.37974 -0.37615 -0.36676 -0.35961 -0.35527 -0.35137 -0.34313 -0.32594 -0.32027 -0.31922 -0.30839 -0.30100 -0.29948 -0.29121 -0.28608 -0.28373 -0.28087 -0.23576 -0.22702 -0.22217 -0.21918 -0.20808 -0.20579 -0.07636 -0.07049 -0.05945 -0.05611 -0.00431 -0.00009 0.01418 0.01782 0.02771 0.04869 0.05108 0.07191 0.08755 0.08897 0.09684 0.10047 0.10503 0.10852 0.11614 0.11793 0.12977 0.13639 0.14149 0.14362 0.14492 0.14618 0.15979 0.16481 0.16800 0.17349 0.18653 0.18693 0.19327 0.20138 0.20920 0.21653 0.22366 0.22946 0.24058 0.24584 0.25643 0.25954 0.26003 0.27011 0.27171 0.27747 0.28897 0.30151 0.30187 0.30662 0.30935 0.32252 0.33382 0.33577 0.34323 0.34995 0.35693 0.36308 0.38435 0.38607 0.39453 0.39873 0.40054 0.41024 0.42907 0.43980 0.45376 0.47401 0.47895 0.48799 0.49277 0.49616 0.51125 0.52431 0.55538 0.56274 0.57826 0.60068 0.60557 0.61225 0.61326 0.62370 0.62654 0.64887 0.65935 0.66688 0.68564 0.69848 0.71192 0.71820 0.71987 0.74063 0.76540 0.77139 0.80317 0.80689 0.81957 0.82601 0.86023 0.86114 0.87965 0.88492 0.89780 0.90120 0.93907 0.95960 0.96401 0.98126 1.00561 1.01959 1.02179 1.03360 1.04462 1.05744 1.06937 1.07443 1.09917 1.10327 1.12100 1.12209 1.13977 1.14850 1.16359 1.17169 1.20625 1.24087 1.26367 1.27247 1.31343 1.33501 1.38275 1.39437 1.43051 1.53394 1.68841 1.69057 5.12540 5.12609 5.13178 5.13334 5.20102 5.20379 5.88147 5.89904 5.90411 5.91711 5.95182 5.96658 7.38279 7.39770 8.66503 8.70091 22.39602 22.40848 22.45106 22.45874 22.49800 22.56932 22.57241 22.59018 22.60582 22.61082 22.64729 31.46452 31.48979 41.55094 41.55115 191.62026 191.63657 217.53613 217.57070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S S O O N N 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 H H -0.112149 -0.112456 0.226566 0.226503 -0.244324 -0.244415 -0.366584 -0.366954 -0.384849 -0.366378 -0.366228 0.281029 0.281373 -0.811308 -0.811194 -0.638539 -0.638537 -0.511152 -0.511214 0.253818 0.253401 0.253475 0.209254 0.209288 0.253472 0.311266 0.311275 0.259785 0.296210 0.259769 0.296067 0.288903 0.282715 0.288848 0.282882 0.287819 0.292340 0.287975 0.292250 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 S O O N N C C C C C C C C C C C -0.112149 -0.112456 0.226566 0.226503 -0.244324 -0.244415 -0.055319 -0.055679 0.122370 0.096351 0.096532 0.281029 0.281373 -0.255313 -0.255358 -0.066922 -0.066807 0.069008 0.069011 0.00000 3.03239233e-03 -1.77609404e+00 5.96465150e-05 2.46163654e+02 3.20994308e-02 1.76818888e+02 1.63304129e+01 1.30364137e-02 1.67373359e+02 -12.4044 -7.3192 -0.0023 -0.0019 0.0005 5.8531 21.4826 34.5234 35.1481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8915 34.4170 35.1017 44.2142 53.1921 64.9356 65.2307 87.2622 97.0600 98.1016 107.1890 125.1764 126.0601 138.4711 147.7249 178.6056 198.9069 204.0711 208.5347 247.4695 254.9861 261.2986 265.8058 309.1159 309.8350 330.1040 371.4587 424.2646 502.3433 555.5600 573.4330 579.1564 595.6643 628.7201 657.9042 664.8661 678.0357 683.7522 712.3260 713.7340 747.2871 757.3214 766.5920 767.4118 811.1602 864.2714 867.1380 884.8989 892.3388 963.1604 965.9899 991.1082 993.1453 1065.9616 1066.3641 1080.0651 1088.8569 1107.8551 1112.6809 1119.7860 1153.6530 1164.7140 1222.4959 1223.3442 1231.9082 1239.3396 1241.6496 1257.5701 1263.6077 1264.9535 1274.3722 1275.5507 1280.9901 1281.4040 1303.9098 1339.6455 1369.7128 1373.5261 1433.9594 1434.5445 1447.3578 1448.8207 1452.3364 1453.8608 1456.9684 1457.9611 1461.1139 1499.5050 1500.0236 1621.6578 1621.8857 2998.1014 2999.0310 3014.8902 3029.2121 3029.5194 3051.8941 3052.1032 3057.9161 3068.5446 3073.7261 3074.2254 3085.5605 3111.6720 3111.8951 3123.1593 3123.4203 3167.9717 3168.6455 3460.3154 3461.5913 7.2316 7.7963 13.7037 8.2004 9.4086 9.2852 9.3567 6.1403 5.1903 5.7449 3.7979 2.1633 2.2022 3.2929 4.9497 3.7591 5.5062 4.9235 4.9721 3.4295 6.7312 4.7468 2.8784 4.9789 4.9473 3.1752 2.5224 2.7265 3.4350 5.1734 8.0278 7.7235 4.6856 1.2033 1.2593 3.6025 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