Gaussian 09 GINC-KIMIK2024 CBGUSER 000273078 EM64L-G09RevD.01 13-Mar-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 419.19329999999974 0 1 AuxInfo=1/0/N:21,20,19,18,28,16,17,27,25,26,11,10,9,15,24,22,8,14,13,12,23,2,1,5,4,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:38ClClSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8;s4s8s10;s5s9s11;s12;s9;s15s16;s10;s11;s18;s19s20;s3;s6s7s15;s1s22;s22;s2s25;s24;s26s27;s16;s17;s18;s19;s20;s21;s25;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31498.inp" -scrdir="/scratch/" chk=000273078.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 000273078 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 35 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 15 15 16 16 17 18 18 19 19 20 20 21 22 22 24 25 25 26 27 27 28 24 26 12 22 13 14 23 38 23 9 12 13 14 16 11 13 18 14 19 15 17 23 17 29 30 20 31 21 32 21 33 34 24 25 27 26 35 28 28 36 37 1.7171 1.7228 1.7667 1.767 1.2102 1.2125 1.3757 0.9981 1.2042 1.4076 1.3948 1.5006 1.5034 1.3989 1.4069 1.4951 1.3982 1.4925 1.3987 1.4018 1.3968 1.4917 1.4009 1.0967 1.0926 1.4017 1.095 1.4015 1.0946 1.3955 1.0909 1.0908 1.399 1.3987 1.4042 1.3953 1.0985 1.3998 1.3947 1.0917 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 23 9 9 12 8 8 14 11 11 13 10 10 14 3 3 8 4 4 8 5 5 9 12 12 17 9 9 17 15 15 16 10 10 20 11 11 21 18 18 21 19 19 20 3 3 24 6 6 7 1 1 22 22 22 26 2 2 25 24 24 28 26 26 27 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 38 12 13 13 14 16 16 13 18 18 14 19 19 8 15 15 8 10 10 9 11 11 17 23 23 17 29 29 16 30 30 20 31 31 21 32 32 21 33 33 20 34 34 24 25 25 7 15 15 22 27 27 26 35 35 25 28 28 28 36 36 27 37 37 104.5073 112.5651 118.839 120.859 120.2997 121.1031 120.4653 118.4261 121.2611 119.9182 118.812 121.1062 119.8937 119.0 123.0765 115.9683 120.7093 121.4686 122.182 116.3493 121.1059 122.3721 116.5095 120.4042 119.3457 120.2444 120.3778 119.2939 120.3284 119.1994 120.6008 120.1998 119.987 119.418 120.5945 119.9959 119.4497 120.5542 120.1093 119.6967 120.1937 120.0925 119.7127 120.1947 121.0675 118.7995 120.0487 120.7768 109.5972 129.5815 122.2133 117.2402 120.5462 118.6875 120.9638 120.3459 119.0522 118.9357 122.0117 119.8362 119.9698 120.1926 118.8672 120.5357 120.5971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 22 22 12 12 38 38 12 12 13 13 9 9 13 13 9 9 12 12 8 8 16 16 8 8 14 14 13 13 18 18 11 11 18 18 11 11 13 13 10 10 19 19 10 10 14 14 3 3 8 8 12 12 23 23 12 12 17 17 9 9 29 29 10 10 31 31 11 11 32 32 18 18 33 33 3 3 25 25 3 3 24 24 1 1 22 22 22 22 35 35 2 2 25 25 24 24 36 36 3 3 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 22 22 23 23 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 15 15 15 15 17 17 17 17 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 8 15 24 25 7 15 14 16 14 16 3 15 3 15 4 10 4 10 5 11 5 11 17 29 17 29 14 19 14 19 4 8 4 8 20 31 20 31 5 9 5 9 21 32 21 32 17 23 17 23 16 30 16 30 6 7 6 7 15 30 15 30 21 33 21 33 20 34 20 34 19 34 19 34 1 27 1 27 26 35 26 35 28 36 28 36 2 28 2 28 27 37 27 37 26 37 26 37 -77.1526 108.5166 130.6039 -52.7341 -4.3577 177.8469 178.5934 -0.5451 -0.8536 -179.9921 -174.1561 -0.0852 5.294 179.3649 -165.6752 14.2382 14.8859 -165.2007 168.8225 -12.4332 -12.0218 166.7224 0.8266 -179.1777 -178.3346 1.6611 1.3036 -178.6346 -179.7881 0.2737 165.3903 -14.5224 -13.5297 166.5575 0.2653 -179.4754 179.2002 -0.5405 -169.061 12.2121 10.8778 -167.8492 -0.5904 179.2619 179.4701 -0.6776 174.9169 -4.219 0.4418 -178.6941 -0.1644 179.8297 178.9636 -1.0423 -79.3659 103.0918 101.4969 -76.0454 -0.4651 179.5407 179.5392 -0.4549 -0.4888 179.7229 179.2489 -0.5394 0.3687 -179.7632 -179.482 0.3861 0.1718 -179.6956 179.959 0.0916 -3.1086 176.713 -179.7293 0.0923 -177.1604 2.241 -0.4634 178.9379 -179.8476 -0.271 0.3221 179.8988 -179.7699 0.4379 0.825 -178.9672 -179.8226 0.1857 -0.0301 179.9782 -0.3504 179.6413 -179.9262 0.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 20100 NPrTT= 102090 LenC2= 16515 LenP2D= 50259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.54D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00285 0.00824 0.01121 0.01477 0.01513 0.01659 0.01711 0.01739 0.01788 0.01923 0.01990 0.02029 0.02061 0.02077 0.02082 0.02087 0.02089 0.02090 0.02101 0.02104 0.02108 0.02113 0.02117 0.02123 0.02127 0.02133 0.02145 0.02304 0.02433 0.02691 0.04116 0.04706 0.05604 0.08542 0.15570 0.15786 0.15937 0.15999 0.16000 0.16000 0.16003 0.16010 0.16016 0.16171 0.18884 0.21810 0.22007 0.22427 0.22587 0.22686 0.23607 0.23888 0.24453 0.24536 0.24654 0.24833 0.24974 0.24990 0.24997 0.25023 0.25035 0.25349 0.25446 0.26161 0.27072 0.28081 0.29006 0.30579 0.31405 0.31786 0.32875 0.32919 0.33351 0.33702 0.34053 0.34065 0.34245 0.34291 0.34510 0.34624 0.34701 0.34708 0.34727 0.37682 0.40570 0.41613 0.41869 0.42231 0.42318 0.44643 0.44814 0.45154 0.45237 0.45600 0.45671 0.45837 0.45971 0.46071 0.46189 0.47046 0.47985 0.49180 0.49646 0.71541 0.87468 0.99636 1.01694 RFO step: Lambda=-4.03156846D-08. 1 2 0.00068500 0.00000017 0.00000018 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.43179 3.44611 3.49551 3.46828 2.39760 2.40296 2.64092 1.88200 2.36188 2.70710 2.70783 2.84254 2.84378 2.67266 2.68895 2.83140 2.67813 2.80547 2.67858 2.68625 2.67794 2.84155 2.64776 2.06697 2.06780 2.66260 2.06767 2.66083 2.06817 2.68147 2.06939 2.06923 2.67101 2.67366 2.66157 2.65593 2.06447 2.66098 2.66884 2.06669 2.06555 1.79881 1.91498 2.06721 2.07486 2.14102 2.13625 2.10946 2.03681 2.12945 2.08441 2.06902 2.09919 2.09650 2.08750 2.16580 2.01289 2.08939 2.13039 2.08810 2.06461 2.10066 2.12428 2.05809 2.10710 2.14838 2.02765 2.10027 2.05889 2.12402 2.09120 2.07960 2.11230 2.09867 2.06333 2.12118 2.09545 2.06421 2.12353 2.09807 2.09275 2.09236 2.09323 2.09585 2.09410 2.09505 2.10928 2.07768 2.14433 1.94765 2.18576 2.10126 2.06560 2.11633 2.07789 2.09603 2.10899 2.07135 2.07669 2.13506 2.09287 2.09132 2.09893 2.06600 2.11174 2.10544 -1.30706 2.02161 2.59142 -0.60279 -0.11542 3.13291 3.11334 0.01219 -0.01331 -3.11446 -2.91603 0.03078 0.21001 -3.12636 -3.04940 0.07882 0.10781 -3.04716 3.11305 -0.04718 -0.06740 3.05555 -0.02185 3.12108 -3.12522 0.01771 0.02696 -3.11414 -3.14145 0.00063 3.04106 -0.08749 -0.07394 3.08069 0.00644 -3.13334 3.12215 -0.01763 -3.12035 0.04015 0.02075 -3.10194 -0.00620 3.13682 3.13589 -0.00428 2.89819 -0.25552 -0.06511 3.06436 0.05576 -3.09947 -3.07452 0.05344 -1.01612 2.23525 2.11387 -0.91795 -0.01203 -3.13972 3.12818 0.00049 -0.00799 3.13554 3.13173 -0.00792 0.00469 -3.13771 -3.13838 0.00241 0.00239 -3.13840 -3.14114 0.00126 -0.02858 3.11337 -3.11851 0.02345 -3.12621 -0.00933 -0.03672 3.08016 -3.13866 -0.00882 0.00258 3.13242 -3.13089 0.02531 0.03561 -3.09138 -3.12631 0.01158 0.00064 3.13853 -0.01462 3.13066 3.13878 0.00087 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 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 0.00001 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 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00006 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00003 -0.00002 0.00005 0.00000 0.00006 0.00001 0.00006 -0.00011 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00006 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00006 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00002 0.00004 -0.00005 -0.00004 0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00054 -0.00053 0.00080 0.00078 0.00003 -0.00005 -0.00037 -0.00035 -0.00053 -0.00050 0.00032 0.00032 0.00048 0.00048 0.00057 0.00066 0.00041 0.00050 0.00013 0.00005 0.00010 0.00003 0.00015 0.00012 0.00017 0.00015 -0.00014 -0.00004 -0.00019 -0.00009 -0.00025 -0.00034 -0.00019 -0.00028 0.00009 0.00007 0.00004 0.00002 0.00021 0.00029 0.00011 0.00019 0.00002 0.00000 0.00013 0.00010 -0.00011 -0.00001 -0.00009 0.00001 -0.00012 -0.00019 -0.00021 -0.00028 -0.00019 -0.00028 -0.00010 -0.00018 0.00009 0.00016 0.00012 0.00019 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00007 0.00004 -0.00005 -0.00002 -0.00005 -0.00002 -0.00007 -0.00012 -0.00006 -0.00011 0.00009 0.00015 0.00007 0.00013 0.00003 0.00004 0.00008 0.00009 0.00000 -0.00001 -0.00006 -0.00007 -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00007 0.00003 0.00010 -0.00013 -0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00008 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00006 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00013 0.00010 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00006 -0.00003 0.00003 0.00004 -0.00006 -0.00004 0.00004 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00051 -0.00029 0.00037 0.00036 0.00002 -0.00020 -0.00043 -0.00032 -0.00053 -0.00042 0.00054 0.00032 0.00065 0.00043 0.00039 0.00044 0.00028 0.00032 0.00019 0.00028 0.00008 0.00017 0.00011 0.00006 0.00022 0.00016 -0.00016 -0.00008 -0.00016 -0.00008 -0.00005 -0.00009 -0.00005 -0.00009 0.00006 0.00003 0.00006 0.00003 0.00018 0.00008 0.00010 0.00000 0.00004 0.00003 0.00012 0.00011 -0.00035 -0.00018 -0.00013 0.00004 -0.00008 -0.00019 -0.00024 -0.00035 -0.00051 -0.00074 -0.00034 -0.00057 0.00008 0.00020 0.00014 0.00025 0.00001 0.00000 0.00004 0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00005 -0.00001 -0.00013 -0.00010 -0.00012 -0.00010 0.00008 0.00014 0.00008 0.00013 0.00008 0.00007 0.00005 0.00004 -0.00001 -0.00001 -0.00007 -0.00007 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00001 3.43186 3.44614 3.49561 3.46816 2.39757 2.40295 2.64094 1.88200 2.36185 2.70709 2.70780 2.84262 2.84379 2.67265 2.68892 2.83141 2.67813 2.80548 2.67857 2.68628 2.67789 2.84162 2.64778 2.06697 2.06781 2.66260 2.06767 2.66084 2.06817 2.68147 2.06939 2.06923 2.67103 2.67365 2.66154 2.65593 2.06448 2.66098 2.66883 2.06670 2.06555 1.79884 1.91504 2.06722 2.07484 2.14103 2.13628 2.10946 2.03678 2.12948 2.08442 2.06898 2.09918 2.09650 2.08750 2.16567 2.01299 2.08939 2.13045 2.08809 2.06457 2.10066 2.12429 2.05808 2.10708 2.14839 2.02766 2.10026 2.05890 2.12403 2.09122 2.07959 2.11229 2.09867 2.06334 2.12117 2.09545 2.06421 2.12352 2.09807 2.09274 2.09237 2.09323 2.09585 2.09411 2.09502 2.10934 2.07765 2.14437 1.94769 2.18570 2.10122 2.06564 2.11633 2.07793 2.09599 2.10900 2.07133 2.07674 2.13503 2.09289 2.09131 2.09892 2.06599 2.11178 2.10541 -1.30757 2.02131 2.59178 -0.60243 -0.11540 3.13270 3.11291 0.01187 -0.01384 -3.11488 -2.91549 0.03110 0.21066 -3.12593 -3.04900 0.07925 0.10809 -3.04684 3.11323 -0.04691 -0.06732 3.05572 -0.02173 3.12114 -3.12500 0.01787 0.02679 -3.11422 3.14157 0.00055 3.04101 -0.08758 -0.07399 3.08060 0.00650 -3.13331 3.12221 -0.01760 -3.12017 0.04023 0.02085 -3.10193 -0.00616 3.13685 3.13601 -0.00417 2.89784 -0.25569 -0.06525 3.06440 0.05569 -3.09966 -3.07475 0.05308 -1.01662 2.23451 2.11353 -0.91853 -0.01194 -3.13952 3.12832 0.00074 -0.00798 3.13555 3.13177 -0.00789 0.00472 -3.13772 -3.13834 0.00241 0.00234 -3.13841 -3.14119 0.00125 -0.02871 3.11327 -3.11863 0.02335 -3.12613 -0.00919 -0.03665 3.08029 -3.13858 -0.00875 0.00263 3.13246 -3.13090 0.02530 0.03554 -3.09145 -3.12635 0.01156 0.00060 3.13851 -0.01461 3.13066 3.13880 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.003008 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.144826e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 15 15 16 16 17 18 18 19 19 20 20 21 22 22 24 25 25 26 27 27 28 24 26 12 22 13 14 23 38 23 9 12 13 14 16 11 13 18 14 19 15 17 23 17 29 30 20 31 21 32 21 33 34 24 25 27 26 35 28 28 36 37 1.816 1.8236 1.8497 1.8353 1.2688 1.2716 1.3975 0.9959 1.2499 1.4325 1.4329 1.5042 1.5049 1.4143 1.4229 1.4983 1.4172 1.4846 1.4174 1.4215 1.4171 1.5037 1.4011 1.0938 1.0942 1.409 1.0942 1.4081 1.0944 1.419 1.0951 1.095 1.4134 1.4148 1.4084 1.4055 1.0925 1.4081 1.4123 1.0936 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 23 9 9 12 8 8 14 11 11 13 10 10 14 3 3 8 4 4 8 5 5 9 12 12 17 9 9 17 15 15 16 10 10 20 11 11 21 18 18 21 19 19 20 3 3 24 6 6 7 1 1 22 22 22 26 2 2 25 24 24 28 26 26 27 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 38 12 13 13 14 16 16 13 18 18 14 19 19 8 15 15 8 10 10 9 11 11 17 23 23 17 29 29 16 30 30 20 31 31 21 32 32 21 33 33 20 34 34 24 25 25 7 15 15 22 27 27 26 35 35 25 28 28 28 36 36 27 37 37 103.0645 109.7201 118.4422 118.8808 122.6712 122.3982 120.8632 116.7005 122.0085 119.4281 118.5461 120.2746 120.1205 119.6049 124.0913 115.3302 119.7132 122.0623 119.6396 118.2937 120.359 121.7122 117.9198 120.7277 123.0934 116.1755 120.3367 117.9658 121.6974 119.8168 119.1525 121.0261 120.2448 118.2203 121.5348 120.0605 118.2704 121.669 120.2108 119.9056 119.8835 119.9332 120.0835 119.9833 120.0373 120.8529 119.0423 122.8612 111.5919 125.2346 120.3931 118.3503 121.2566 119.0542 120.0939 120.8365 118.6795 118.9855 122.3298 119.9126 119.8238 120.2601 118.3729 120.9937 120.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 12 12 38 38 12 12 13 13 9 9 13 13 9 9 12 12 8 8 16 16 8 8 14 14 13 13 18 18 11 11 18 18 11 11 13 13 10 10 19 19 10 10 14 14 3 3 8 8 12 12 23 23 12 12 17 17 9 9 29 29 10 10 31 31 11 11 32 32 18 18 33 33 3 3 25 25 3 3 24 24 1 1 22 22 22 22 35 35 2 2 25 25 24 24 36 3 3 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 22 22 23 23 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 15 15 15 15 17 17 17 17 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 8 15 24 25 7 15 14 16 14 16 3 15 3 15 4 10 4 10 5 11 5 11 17 29 17 29 14 19 14 19 4 8 4 8 20 31 20 31 5 9 5 9 21 32 21 32 17 23 17 23 16 30 16 30 6 7 6 7 15 30 15 30 21 33 21 33 20 34 20 34 19 34 19 34 1 27 1 27 26 35 26 35 28 36 28 36 2 28 2 28 27 37 27 37 26 37 26 -74.8892 115.8295 148.4773 -34.5375 -6.6129 179.5023 178.3812 0.6983 -0.7624 -178.4453 -167.0763 1.7635 12.0328 -179.1275 -174.7176 4.5159 6.1771 -174.5895 178.3645 -2.7034 -3.8618 175.0702 -1.2518 178.8247 -179.0619 1.0146 1.5445 -178.4271 180.008 0.0364 174.2399 -5.0127 -4.2366 176.5108 0.3692 -179.5272 178.886 -1.0104 -178.7828 2.3004 1.1889 -177.7279 -0.3552 179.7266 179.673 -0.2452 166.0543 -14.6401 -3.7308 175.5748 3.195 -177.5866 -176.1567 3.0617 -58.2192 128.0703 121.1157 -52.5948 -0.6892 -179.8927 179.2313 0.0278 -0.4578 179.6533 179.4351 -0.4538 0.269 -179.7773 -179.8157 0.1381 0.137 -179.8168 -179.9741 0.0721 -1.6376 178.3832 -178.6773 1.3436 -179.1189 -0.5348 -2.1041 176.48 -179.8319 -0.5053 0.1477 179.4743 -179.3866 1.4501 2.0401 -177.1231 -179.1244 0.6636 0.0364 179.8244 -0.8379 179.3734 179.8386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 419.19329999999974 AuxInfo=1/0/N:21,20,19,18,28,16,17,27,25,26,11,10,9,15,24,22,8,14,13,12,23,2,1,5,4,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:38ClClSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8;s4s8s10;s5s9s11;s12;s9;s15s16;s10;s11;s18;s19s20;s3;s6s7s15;s1s22;s22;s2s25;s24;s26s27;s16;s17;s18;s19;s20;s21;s25;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207786 0.000000 3.227745 5.412640 0.000000 2.826168 6.058175 2.746303 0.000000 8.132740 8.424005 6.395087 5.332631 0.000000 6.112332 4.585667 3.246469 5.479448 7.079639 0.000000 6.683748 6.771701 3.565099 6.010787 7.277573 2.244569 0.000000 4.824405 6.129083 2.785043 2.369118 3.625847 4.358980 4.663969 0.000000 6.212915 6.813294 4.070938 3.618007 2.369289 4.928348 5.125211 1.407560 0.000000 5.066319 7.643313 4.581298 2.372248 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97457 1.00930 1.09141 0.91935 1.80092 1.80236 1.78563 0.22736 0.22689 0.22818 0.90133 0.92421 0.71166 0.90739 0.90164 0.58258 0.74381 1.22405 0.97432 1.00991 1.08694 0.92455 1.80056 1.80286 1.78566 0.22765 0.22693 0.22819 0.89403 0.92918 0.71185 0.92146 0.93744 0.57921 0.74100 1.22739 0.97761 1.00618 1.07626 0.85800 1.80067 1.79779 1.79953 0.21026 0.21030 0.21055 0.73470 0.70190 0.71781 0.55143 0.41182 0.56866 1.13246 0.85911 0.97553 0.85481 1.23608 1.17605 0.99234 0.29026 0.28420 0.32323 1.13245 0.85920 0.97410 0.84466 1.22350 1.14662 1.03305 0.32049 0.33115 0.27934 1.13232 0.85944 0.94994 0.87840 1.01617 1.24225 1.20694 0.22970 0.47604 0.43317 1.13248 0.85918 0.97771 0.83766 1.26962 1.04937 1.08423 0.39026 0.27273 0.29380 1.17429 0.81359 0.75073 0.47071 0.91377 0.89967 0.81679 -0.19314 -0.00942 0.10444 1.17432 0.81365 0.75369 0.48067 0.90469 0.90111 0.81738 -0.13260 -0.06823 0.07994 1.17431 0.81369 0.75322 0.46201 0.91188 0.88476 0.83241 -0.22690 -0.01908 0.08413 1.17430 0.81369 0.75262 0.47368 0.93429 0.86441 0.83240 -0.14158 0.01687 0.04691 1.17430 0.81364 0.73881 0.63978 0.90531 0.89764 0.82184 0.20726 0.20502 0.17138 1.17444 0.81356 0.78474 0.36122 0.92220 0.87781 0.73728 0.08078 0.20958 0.18598 1.17448 0.81357 0.78621 0.36343 0.89751 0.84070 0.78628 0.21193 0.20606 0.13798 1.17430 0.81377 0.76173 0.38494 0.89788 0.90587 0.82406 -0.05172 -0.20326 0.06473 1.17436 0.81392 0.75469 0.57655 0.92882 0.89998 0.79383 0.13612 0.13523 0.20190 1.17436 0.81397 0.75457 0.56913 0.90937 0.91728 0.79777 0.07051 0.19960 0.19195 1.17436 0.81395 0.75460 0.56020 0.94380 0.86583 0.81420 0.10223 0.16155 0.19984 1.17436 0.81394 0.75518 0.55816 0.93734 0.86918 0.81535 0.11831 0.13996 0.18984 1.17440 0.81407 0.75808 0.52916 0.92416 0.87520 0.81580 -0.01997 0.17422 0.18425 1.17440 0.81408 0.75759 0.53121 0.95121 0.85788 0.80757 0.14210 0.06206 0.12890 1.17432 0.81387 0.74406 0.53657 0.83604 0.88116 0.90514 0.24462 -0.09089 0.02360 1.17453 0.81374 0.80372 0.25218 0.89882 0.79837 0.78634 0.15605 0.14860 0.12379 1.17434 0.81385 0.74704 0.66691 0.84653 0.93895 0.81612 0.19373 0.00938 0.02235 1.17433 0.81391 0.75258 0.51734 0.78696 0.95764 0.89151 0.12608 0.13751 -0.04284 1.17436 0.81392 0.75015 0.63982 0.84520 0.95578 0.80211 0.21705 0.01702 -0.02096 1.17436 0.81405 0.75458 0.50288 0.79355 0.93226 0.90056 0.18524 0.14104 0.00379 1.17436 0.81406 0.75354 0.51629 0.80206 0.91591 0.91174 0.21372 0.04840 0.07627 0.50832 0.19906 0.51365 0.21925 0.51069 0.19959 0.51089 0.20166 0.51675 0.23790 0.51680 0.23798 0.50179 0.16602 0.51247 0.22656 0.51277 0.22790 0.46592 0.13944 -1.7394 1.3805 -0.4360 2.2630 -162.8196 -168.7704 -188.0728 -6.6236 -13.5344 9.0381 10.4013 4.4505 -14.8519 -6.6236 -13.5344 9.0381 -210.7899 -27.3533 54.8678 -52.0044 29.2298 44.3645 -70.4429 -18.8949 -22.7759 7.0205 -8037.4375 -4364.2236 -2409.1956 -662.9943 387.6743 -36.4407 -104.4207 632.3692 -262.6758 -2084.7711 -1987.1027 -1132.3468 3.3973 19.4496 -134.7422 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 0 419.19329999999974 AuxInfo=1/0/N:21,20,19,18,28,16,17,27,25,26,11,10,9,15,24,22,8,14,13,12,23,2,1,5,4,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:38ClClSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8;s4s8s10;s5s9s11;s12;s9;s15s16;s10;s11;s18;s19s20;s3;s6s7s15;s1s22;s22;s2s25;s24;s26s27;s16;s17;s18;s19;s20;s21;s25;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423246 0.000000 3.251315 5.606933 0.000000 3.688259 5.657232 2.925487 0.000000 8.978227 8.238926 6.581248 5.501649 0.000000 5.897680 5.122057 3.169663 5.499715 7.216299 0.000000 6.976443 7.363737 3.974514 6.436145 7.166105 2.326094 0.000000 5.395686 5.863587 2.906224 2.428695 3.717252 4.360912 4.841396 0.000000 6.824595 6.600812 4.198780 3.694625 2.411609 4.997762 5.143272 1.432537 0.000000 6.031159 6.889274 4.787013 2.394767 3.684745 6.820140 7.389248 2.577615 2.908783 0.000000 7.339212 7.524213 5.668786 3.689703 2.409482 7.240774 7.589092 2.969908 2.561402 1.422929 0.000000 4.888331 5.550910 1.849743 2.956683 4.873453 3.046931 3.600725 1.432923 2.461855 3.910453 4.401232 0.000000 4.844667 5.962699 3.305376 1.268754 4.236776 5.451895 6.148520 1.504206 2.529094 1.498310 2.555339 2.577394 0.000000 7.727964 7.401247 5.468447 4.231425 1.271593 6.469097 6.609899 2.574275 1.504861 2.521648 1.484589 3.864790 2.965771 0.000000 6.008145 6.004947 2.773469 4.372260 5.048819 2.400152 2.447798 2.468432 2.820152 5.042849 5.228639 1.421503 3.866944 4.323186 0.000000 7.649396 7.019829 4.665232 4.898520 2.789126 4.637991 4.401467 2.476111 1.414310 4.319961 3.828815 2.840936 3.837497 2.485462 2.438423 0.000000 7.305137 6.757396 4.105864 5.172721 4.190186 3.464080 3.033814 2.857071 2.442382 5.208179 5.000472 2.467269 4.360318 3.788217 1.417102 1.401136 0.000000 6.097543 7.452060 5.600622 2.807936 4.860451 7.933931 8.612991 3.865147 4.325643 1.417204 2.452512 5.077064 2.506554 3.815268 6.319471 5.736421 6.594888 0.000000 8.482337 8.584166 7.047183 4.853790 2.857320 8.638480 8.946525 4.387225 3.861443 2.461327 1.417442 5.818037 3.848014 2.508441 6.608366 4.990483 6.262109 2.830558 0.000000 7.427793 8.519577 6.983590 4.215709 5.091131 9.219065 9.819928 5.027766 5.193521 2.450568 2.826130 6.335661 3.807802 4.310691 7.491865 6.560286 7.586966 1.408985 2.447458 0.000000 8.521909 9.038356 7.613585 5.064104 4.264418 9.532650 9.970031 5.239987 5.008660 2.836845 2.447699 6.649094 4.334539 3.801966 7.617509 6.248902 7.446029 2.451687 1.408052 1.418974 0.000000 2.809457 4.105347 1.835337 2.826676 7.198893 3.622944 5.234905 3.593009 4.933716 4.986378 6.025766 2.885278 3.568011 6.038979 3.886088 5.578188 5.156338 5.572464 7.333630 6.959710 7.736317 0.000000 6.188800 6.191420 3.084025 5.407090 6.494403 1.397517 1.249853 3.870510 4.320230 6.437473 6.716895 2.572137 5.147702 5.821162 1.503682 3.779518 2.479756 7.646070 8.104936 8.880839 9.084178 4.152329 0.000000 1.816027 4.607488 2.821939 3.209825 8.261332 4.881851 6.450351 4.690179 6.087221 5.559903 6.780761 4.155748 4.280527 7.044284 5.240690 6.869465 6.519107 5.814517 7.984376 7.176748 8.156743 1.413439 5.450880 0.000000 4.119799 2.785831 2.834361 3.493135 7.028577 3.356445 5.357250 3.778141 4.893117 5.252112 6.103421 3.160859 3.949960 5.975850 3.903033 5.416849 5.009082 5.948127 7.386786 7.254050 7.890130 1.414839 4.162392 2.437457 0.000000 4.599700 1.823605 4.134762 4.279378 7.932682 4.502552 6.651298 4.939941 5.992860 5.982452 6.876235 4.516377 4.861434 6.902033 5.255849 6.587541 6.275043 6.464597 8.038133 7.686101 8.398063 2.430730 5.469116 2.783920 1.405456 0.000000 2.776838 4.102666 4.144898 4.082288 9.055102 5.731709 7.560997 5.684692 7.014843 6.277659 7.502865 5.274571 5.157368 7.859829 6.320451 7.834214 7.541341 6.369016 8.609637 7.638754 8.671075 2.459148 6.506860 1.408442 2.831419 2.422283 0.000000 4.100835 2.792325 4.681061 4.556150 8.908568 5.585870 7.661533 5.797598 6.979588 6.472895 7.548411 5.432347 5.415949 7.799334 6.337603 7.718106 7.445288 6.677978 8.634944 7.883421 8.785239 2.846162 6.527263 2.441750 2.464731 1.408128 1.412289 0.000000 8.718890 7.797060 5.755608 5.828071 2.398749 5.545514 5.137113 3.450752 2.155815 4.895783 4.106142 3.934200 4.684362 2.630837 3.442523 1.093794 2.184051 6.289892 5.038220 6.926215 6.394291 6.647234 4.662027 7.934180 6.413963 7.522717 8.861858 8.685067 0.000000 8.171578 7.367645 4.927003 6.247171 4.844095 3.677223 2.819511 3.951139 3.440641 6.272733 5.969289 3.450099 5.454476 4.662458 2.171699 2.177387 1.094235 7.668536 7.165258 8.622941 8.404847 6.002648 2.643658 7.383956 5.785949 7.025671 8.393716 8.246597 2.539861 0.000000 5.276700 7.242801 5.321761 2.447295 5.810153 7.893079 8.705280 4.167558 4.926974 2.161518 3.433885 5.165849 2.673938 4.680959 6.516106 6.327139 7.008309 1.094164 3.924473 2.189763 3.453235 5.127542 7.717805 5.127677 5.652756 6.079360 5.625662 6.085548 7.005727 8.100254 0.000000 9.457282 9.199272 7.790583 5.809690 2.514073 9.105915 9.276737 4.996278 4.182496 3.440689 2.162500 6.398355 4.715377 2.689157 7.000494 5.078156 6.438708 3.924643 1.094431 3.451150 2.190546 8.157386 8.502245 8.907165 8.119459 8.797214 9.545883 9.494392 4.887102 7.231378 5.018333 0.000000 7.746006 9.116710 7.715593 4.867573 6.164650 10.096094 10.760546 5.996662 6.259471 3.441916 3.921199 7.245506 4.678909 5.405751 8.461185 7.637501 8.630192 2.173236 3.438238 1.095073 2.181989 7.580310 9.811277 7.614128 7.931319 8.245184 7.967654 8.275991 8.020094 9.677898 2.527289 4.358730 0.000000 9.533315 9.960677 8.706262 6.133828 4.930145 10.598181 11.001469 6.309450 5.986194 3.931827 3.440943 7.726009 5.429419 4.680922 8.656756 7.159671 8.409359 3.442145 2.174238 2.182996 1.094991 8.811985 10.134692 9.195814 8.940983 9.393355 9.657833 9.751094 7.195106 9.331334 4.359760 2.531570 2.511800 0.000000 4.986504 2.917022 2.971511 3.879545 6.452223 2.659774 4.676845 3.444113 4.336726 5.271393 5.893433 2.743493 3.997897 5.514254 3.169786 4.640018 4.152694 6.182037 7.209598 7.441847 7.892809 2.178373 3.447076 3.430465 1.092469 2.177814 3.923131 3.451852 5.595711 4.855310 6.071168 7.823638 8.228542 8.940505 0.000000 2.888675 4.970867 4.992160 4.757316 9.941605 6.740165 8.505582 6.596886 7.950130 6.944503 8.240193 6.239537 5.923527 8.723122 7.328820 8.830478 8.565440 6.842642 9.270525 8.051483 9.189619 3.444725 7.497315 2.170690 3.924990 3.420306 1.093645 2.178827 9.859403 9.431348 5.981868 10.252821 8.244586 10.133887 5.016630 0.000000 4.959051 2.929614 5.774102 5.470287 9.700139 6.514957 8.661381 6.767627 7.892039 7.255969 8.312433 6.473964 6.320316 8.623476 7.352173 8.643186 8.411018 7.348866 9.311051 8.461436 9.380276 3.939156 7.525735 3.436366 3.453459 2.182363 2.182301 1.093041 9.571606 9.193524 6.737262 10.165558 8.769894 10.291325 4.352308 2.520354 0.000000 6.305284 5.617944 3.835039 6.360504 8.156938 0.995910 2.417066 5.325147 5.958300 7.783954 8.225073 3.972106 6.391291 7.439215 3.268821 5.516973 4.259544 8.871769 9.625577 10.175417 10.514681 4.256505 1.970824 5.377774 4.036545 5.051785 6.174662 6.047822 6.378339 4.290471 8.782834 10.087818 11.034971 11.583418 3.451712 7.126861 6.927027 0.000000 0.1720786 0.1155657 0.0939878 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= 301 301 301 301 302 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 20100 NPrTT= 102090 LenC2= 16402 LenP2D= 49607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.38D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 304 304 304 304 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2423.16311854915 -2423.06172085149 0.101397697655 -2423.45700038441 -0.395279532918 -2423.35301581172 0.103984572694 -2423.61394397102 -0.260928159303 -2423.62926485791 -0.015320886889 -2423.63105123679 -0.001786378880 -2423.63134431591 -0.000293079125 -2423.63139073391 -0.000046418001 -2423.63139526499 -0.000004531080 -2423.63148442802 -0.000089163031 -2423.63149844970 -0.000014021673 -2423.63149442100 0.000004028696 -2423.63149894950 -0.000004528497 -2423.63149909470 -0.000000145204 -2423.63149909605 -0.000000001345 -2423.63149909634 -0.000000000297 -2423.63149909632 0.000000000022 -2423.63149909633 -0.000000000004 -2423.63149910 19 2.416711164958e+03 -1.172933138672e+04 3.880584006635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337442 IEndB= 337442 NGot= 939524096 MDV= 939308595 LenX= 939308595 LenY= 939203178 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. -6.84343049e-01 5.43122474e-01 -1.71517142e-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 38 17 17 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007582422 0.010753911 0.044229112 0.014850903 -0.009280892 -0.044136287 0.020754236 -0.011983255 0.044276390 0.042283869 0.055857126 0.021688354 -0.050974054 -0.039074377 -0.049581374 0.014865111 0.012356691 -0.022913944 0.011538299 -0.050288884 0.047985813 -0.008504620 0.010408809 0.001355462 -0.010408647 0.002979532 -0.002274061 0.010827468 -0.002614341 0.001799951 0.001896060 -0.008289033 -0.005620658 0.001416460 -0.005920103 -0.009105916 -0.053969831 -0.051201269 -0.025918578 0.046274724 0.034033995 0.045111307 -0.000162156 -0.006993974 0.002230610 -0.003614988 -0.011029095 -0.007895702 -0.004746986 -0.009133004 -0.004355386 0.002862228 0.011131533 0.007244817 -0.012555412 -0.001682789 -0.004100394 0.004382371 0.010678647 0.008468477 -0.013235144 -0.003906228 -0.004661693 0.001767069 0.007410401 -0.009779936 -0.009442775 0.031645740 -0.030247656 0.011030774 0.004329744 -0.023432399 0.000267493 -0.004345225 -0.008735409 -0.008939159 0.006264977 0.024256104 0.000547816 0.004528980 0.001534510 0.002785482 0.006199792 -0.003869047 -0.000087173 0.002306148 0.001060447 0.000955841 -0.000945904 -0.000121692 0.000945077 -0.000998181 -0.000844667 0.001202864 -0.000890395 -0.000588554 -0.001120960 0.002088932 0.001658767 -0.002849114 0.000703069 0.000376678 0.000310675 0.003541366 0.003094326 -0.000308257 0.001000865 0.001122528 0.000804997 0.001327094 -0.001282954 -0.004068118 -0.000970404 0.001972651 0.055857126 0.019174222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2423.66999662692 -2423.67001721822 -0.000020591303 -2423.67001664588 0.000000572348 -2423.67001741687 -0.000000770990 -2423.67001748160 -0.000000064730 -2423.67001750001 -0.000000018416 -2423.67001750068 -0.000000000665 -2423.67001750099 -0.000000000312 -2423.67001750094 0.000000000047 -2423.67001750 9 2.414779265843e+03 -1.158522739611e+04 3.809590540326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337442 IEndB= 337442 NGot= 939524096 MDV= 939308595 LenX= 939308595 LenY= 939203178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711511 -100.710169 -88.117452 -18.829292 -18.788220 -18.778928 -18.777396 -10.062458 -10.015071 -10.014883 -9.985294 -9.980738 -9.979361 -9.969044 -9.967193 -9.967132 -9.960556 -9.952715 -9.949309 -9.948505 -9.944844 -9.940470 -9.939992 -9.936907 -9.936434 -9.935362 -9.934211 -9.934144 -9.190453 -9.189161 -7.718373 -7.016381 -7.014995 -7.002398 -7.002025 -7.001156 -7.000816 -5.742167 -5.736731 -5.726846 -1.036662 -0.973980 -0.972144 -0.957429 -0.837973 -0.832263 -0.815289 -0.800033 -0.766986 -0.758377 -0.748583 -0.722577 -0.716292 -0.713192 -0.677060 -0.658725 -0.652285 -0.625522 -0.609382 -0.584481 -0.578815 -0.562881 -0.545066 -0.530226 -0.519073 -0.510428 -0.474950 -0.473070 -0.464922 -0.453058 -0.449670 -0.445362 -0.433788 -0.426550 -0.417771 -0.414674 -0.409399 -0.407722 -0.405368 -0.398581 -0.394447 -0.389585 -0.380243 -0.378969 -0.372177 -0.366575 -0.364451 -0.355845 -0.347353 -0.343194 -0.340805 -0.334978 -0.329811 -0.322779 -0.317093 -0.297006 -0.282922 -0.277902 -0.276368 -0.274192 -0.272166 -0.264327 -0.261705 -0.256546 -0.250037 -0.234631 -0.231912 -0.221066 -0.204249 -0.155679 -0.119008 -0.090128 -0.076256 -0.067475 -0.058139 -0.055791 -0.036060 -0.020063 -0.017886 -0.013806 0.001237 0.028754 0.036003 0.067143 0.077323 0.085772 0.093022 0.108402 0.110932 0.115366 0.120340 0.121970 0.130587 0.133817 0.141332 0.144838 0.157107 0.158492 0.167740 0.171006 0.183935 0.187946 0.191896 0.195746 0.202132 0.212744 0.214805 0.220009 0.226677 0.240051 0.244625 0.248275 0.253844 0.256257 0.264803 0.268490 0.276150 0.279471 0.279907 0.293602 0.297957 0.304795 0.308513 0.312552 0.319959 0.322670 0.324240 0.330570 0.336057 0.339806 0.345177 0.345401 0.346569 0.349347 0.350958 0.355772 0.361936 0.364470 0.368034 0.369516 0.373004 0.378909 0.382879 0.385119 0.386884 0.389907 0.392317 0.404358 0.409944 0.416879 0.422359 0.429357 0.437920 0.442375 0.453085 0.460946 0.465819 0.472802 0.479486 0.487622 0.494383 0.495579 0.498460 0.506114 0.509298 0.528456 0.532924 0.539086 0.546766 0.561645 0.565479 0.582917 0.590580 0.592775 0.597432 0.604111 0.609087 0.611728 0.629801 0.639318 0.641716 0.654330 0.662980 0.667883 0.675497 0.682776 0.700083 0.712319 0.714879 0.726663 0.744652 0.754598 0.768989 0.769538 0.771107 0.786183 0.793346 0.812247 0.817460 0.828293 0.830990 0.851834 0.856917 0.865874 0.886703 0.893787 0.917761 0.922355 0.930494 0.937047 0.942619 0.952344 0.959403 0.983016 0.990164 0.995325 1.007458 1.018609 1.025128 1.047733 1.052652 1.072490 1.091281 1.114105 1.129344 1.139889 1.154082 1.164675 1.178314 1.184390 1.201938 1.220023 1.244059 1.253996 1.262133 1.308777 1.329736 1.409721 1.437273 1.463115 1.558536 1.657976 1.683099 1.754867 5.146289 5.184563 5.265992 5.867962 5.874101 5.899902 5.901743 5.908219 5.920404 7.559056 8.802219 8.859805 22.210744 22.261176 22.408507 22.461829 22.487416 22.501735 22.548738 22.557903 22.560828 22.573370 22.595958 22.639126 22.647106 22.659067 22.682338 22.689579 22.703791 22.710652 22.763014 22.764757 22.782151 41.426086 41.516060 41.522536 41.561505 191.836986 217.703295 217.763868 137.016844 137.016885 121.095847 29.116085 29.116927 29.116950 29.116121 15.956151 15.953706 15.953983 15.954479 15.955810 15.956144 15.952882 15.955052 15.952639 15.952053 15.953630 15.951853 15.951661 15.952976 15.955347 15.955579 15.953796 15.954844 15.953768 15.953367 15.955152 21.398253 21.398135 18.393067 20.478965 20.479028 20.497759 20.497833 20.497617 20.497648 17.451983 17.460967 17.473717 2.512198 2.582149 2.620322 2.853402 1.657926 1.722574 1.539604 2.490095 1.949005 2.095457 2.056138 1.687988 1.717042 1.662282 2.132503 2.161582 1.759082 1.736579 1.619775 1.616005 1.607645 1.624005 1.720329 1.648373 1.637773 1.434392 1.528341 1.604496 1.503135 1.452400 1.454078 1.430241 2.249060 1.556017 1.310871 1.451921 1.460862 1.418995 1.528186 2.005993 1.963918 1.765246 1.643785 1.727452 1.548744 1.465849 1.249481 2.054608 1.816092 1.573017 1.669681 1.391666 1.589385 1.754977 1.878342 2.293750 2.103556 2.007545 1.784886 2.353742 1.711943 1.624563 1.418556 1.341975 2.291421 2.163184 2.090861 2.062208 2.094875 1.891986 1.673576 1.786161 1.555563 1.589393 1.836527 1.810366 2.369921 2.574661 2.237947 1.905810 2.315118 1.632956 2.450881 1.891780 1.821611 1.424344 1.447209 1.590958 1.279083 1.385257 1.746511 1.988913 1.338579 1.514168 1.578046 1.511674 2.082613 1.553779 1.692258 1.707395 1.289846 1.353283 1.466076 1.244615 1.544664 1.484016 1.346901 1.393509 1.288183 1.835600 1.795680 1.447198 1.585939 1.558171 1.514804 1.573692 1.601939 1.659609 1.851591 2.122971 1.936543 1.537081 1.714907 1.684528 1.532182 1.782659 1.763031 1.599751 1.787494 1.799727 1.749150 1.823980 1.815104 1.800723 1.760585 1.651495 1.735845 1.696442 1.744975 1.987774 2.017258 1.663354 2.324155 1.749226 1.759952 1.967623 1.993896 2.027282 1.873045 2.143669 2.174480 2.104635 1.913023 2.459121 2.012876 2.097995 2.339193 1.953248 1.833190 2.684784 3.071028 2.366363 2.338310 2.380608 2.274999 2.524388 2.439010 2.007581 2.130456 2.052131 2.060038 2.645139 3.048358 3.163804 2.611342 2.959737 2.438287 2.526123 2.674915 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0.40416 -0.09176 0.37050 -0.62671 -0.21793 -0.34583 0.08757 -0.90557 -0.11668 -0.43663 0.40967 -0.23420 -0.51173 -0.12468 0.35530 -0.06230 -0.03997 0.20737 -0.31180 -0.56482 0.67953 -0.08528 -0.23897 -0.67603 0.36196 -0.11533 0.07579 0.01156 0.00503 -0.14749 -0.12454 -0.08686 0.13927 -0.01820 -0.08629 0.02304 0.07517 -0.02441 -0.16380 0.05085 0.07675 0.01927 -0.24071 0.09562 -0.42490 0.01287 -0.01093 0.05485 -0.02967 -0.00126 -0.00591 0.00056 -0.00308 -0.00306 -0.01448 0.04434 -0.00305 0.00229 -0.03216 0.00601 -0.00536 0.05382 0.05801 0.02449 -0.01475 -0.00270 0.02468 0.03935 0.03030 0.01420 0.00581 -0.00036 -0.00373 0.01790 -0.00988 -0.00126 -0.00217 0.00219 -0.02554 -0.01158 -0.01118 -0.00264 -0.00165 0.00851 -0.00040 0.00059 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97486 1.00974 1.09211 0.92545 1.80264 1.80323 1.78149 0.22765 0.22712 0.22893 0.91848 0.93102 0.65305 0.97010 0.95115 0.55965 0.74383 1.22402 0.97465 1.01025 1.08849 0.92982 1.80262 1.80327 1.78160 0.22782 0.22727 0.22896 0.91636 0.92993 0.65415 0.98035 0.96942 0.56218 0.74107 1.22728 0.97891 1.00560 1.09146 0.84730 1.79992 1.79571 1.79886 0.21058 0.21088 0.21082 0.72103 0.67076 0.70555 0.59743 0.43653 0.59586 1.13256 0.85907 0.97761 0.88016 1.22923 1.15919 0.96901 0.32119 0.30685 0.33075 1.13255 0.85912 0.97772 0.86900 1.20844 1.16511 0.98463 0.33377 0.33114 0.32459 1.13237 0.85937 0.95442 0.89110 1.01967 1.21157 1.21212 0.23347 0.43279 0.45627 1.13256 0.85912 0.97915 0.86275 1.26928 1.04499 1.05299 0.41605 0.24292 0.35198 1.17435 0.81365 0.74790 0.51694 0.90017 0.89360 0.80233 -0.24065 -0.03529 0.10906 1.17437 0.81368 0.75246 0.50821 0.89967 0.90556 0.79395 -0.18150 -0.07899 0.13371 1.17435 0.81371 0.75191 0.48832 0.90067 0.90269 0.80506 -0.21596 -0.06098 0.13314 1.17433 0.81370 0.75171 0.49164 0.92616 0.88207 0.80738 -0.15373 -0.07271 0.10846 1.17443 0.81368 0.73470 0.69118 0.87932 0.87573 0.79801 0.18997 0.18367 0.18692 1.17454 0.81359 0.78207 0.40819 0.90400 0.86556 0.72228 0.13423 0.21155 0.18071 1.17455 0.81359 0.78431 0.40103 0.89216 0.86899 0.72810 0.20947 0.19579 0.16461 1.17435 0.81385 0.75866 0.43274 0.89627 0.90056 0.80601 -0.05286 -0.23301 0.11194 1.17437 0.81392 0.75595 0.58297 0.94273 0.90631 0.76558 0.12723 0.13027 0.19923 1.17440 0.81394 0.75602 0.57918 0.91364 0.92478 0.76908 0.07069 0.17543 0.20955 1.17439 0.81396 0.75564 0.56866 0.94032 0.89439 0.77447 0.10332 0.14674 0.20759 1.17439 0.81395 0.75633 0.56411 0.92722 0.90380 0.77684 0.12356 0.12306 0.20275 1.17443 0.81410 0.75833 0.54230 0.91452 0.90743 0.77519 -0.01752 0.15632 0.20003 1.17443 0.81411 0.75767 0.54466 0.94256 0.88385 0.77268 0.13833 0.02297 0.17431 1.17443 0.81391 0.74567 0.57420 0.81378 0.85098 0.90408 0.22778 -0.05628 -0.01893 1.17462 0.81380 0.80277 0.28764 0.87863 0.81983 0.74229 0.15466 0.10757 0.15753 1.17445 0.81392 0.74220 0.71283 0.85904 0.92579 0.75890 0.21326 0.00383 -0.01712 1.17435 0.81399 0.75438 0.51081 0.79507 0.93230 0.89895 0.18665 0.05427 -0.03752 1.17449 0.81393 0.74685 0.67901 0.84287 0.94209 0.75054 0.22814 0.00555 -0.04746 1.17439 0.81409 0.75580 0.51165 0.78795 0.91282 0.91323 0.21752 0.10696 -0.00459 1.17437 0.81410 0.75350 0.53049 0.79182 0.91315 0.91324 0.21761 0.09277 0.03548 0.50732 0.18998 0.51110 0.21177 0.50918 0.19568 0.50962 0.19816 0.51444 0.24191 0.51441 0.24152 0.50745 0.19805 0.51024 0.22904 0.51041 0.22812 0.46963 0.13664 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 Cl Cl S O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.024516 -0.054996 0.354444 -0.165625 -0.186077 -0.403151 -0.211776 0.317940 0.278899 0.307100 0.270981 -0.527607 -0.196716 -0.232594 0.391500 -0.398560 -0.386703 -0.379486 -0.366024 -0.225115 -0.225578 -0.029624 0.060665 -0.187104 -0.083255 -0.136012 -0.189801 -0.236536 0.302701 0.277129 0.295137 0.292224 0.243646 0.244075 0.294496 0.260719 0.261475 0.393727 0.00000 -6.53923132e-01 8.50893355e-01 -2.79684254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6621 2.1628 -0.7109 2.8188 -162.3150 -172.5436 -189.3102 -7.6423 -10.0556 7.6677 12.4080 2.1793 -14.5873 -7.6423 -10.0556 7.6677 -204.4717 25.4522 34.4538 -61.8696 59.8138 19.0874 -68.6059 -36.5797 -14.6829 10.6196 -7912.0606 -5047.9728 -2509.8266 -813.5385 78.2039 -55.6702 -12.2953 300.9857 -159.5274 -2172.5413 -1973.6270 -1258.8605 19.7355 -64.7281 -171.5776 0 -2423.6700175 7.405E-9 1.603E-5 9.2250252,1.6202826,-10.8453077,-5.681899,-7.4761173,5.7007787 C01 [X(C21H10Cl2O4S1)] -0.6539231 0.8508934 -0.2796843 @ -0.000002140 -0.000003964 0.000012996 -0.000002080 -0.000007252 -0.000009337 0.000016016 0.000039401 0.000013535 -0.000030760 -0.000016844 -0.000006165 0.000012927 0.000009720 0.000009072 0.000017703 -0.000004646 -0.000015455 -0.000016689 0.000034295 -0.000008181 0.000019049 -0.000043541 0.000004004 0.000014887 0.000013705 0.000006189 -0.000018456 -0.000024263 -0.000008650 -0.000001546 0.000015690 0.000012864 -0.000035339 -0.000006445 -0.000017425 0.000045208 0.000059419 -0.000006201 -0.000019944 -0.000009826 0.000000215 -0.000030862 -0.000018836 -0.000014766 -0.000014784 0.000004323 -0.000008289 0.000016786 0.000014404 0.000031050 0.000004090 0.000002066 -0.000002659 0.000008170 0.000000311 0.000003353 -0.000000409 -0.000000809 -0.000000328 0.000004928 0.000006226 0.000004228 -0.000011391 -0.000038674 0.000016717 0.000007205 -0.000049584 0.000007001 0.000007452 0.000021889 -0.000017142 0.000008010 0.000025862 -0.000005473 -0.000001808 -0.000006840 0.000002431 -0.000004445 -0.000021247 -0.000024972 -0.000000701 -0.000006047 0.000016529 -0.000002054 -0.000000477 0.000003692 -0.000000142 0.000003526 -0.000008275 0.000001609 0.000003383 0.000000484 -0.000001288 0.000003045 0.000003837 0.000004109 0.000003310 -0.000001456 0.000001847 0.000001569 0.000002949 -0.000008544 -0.000006478 0.000005706 0.000004913 0.000001911 -0.000002540 0.000004561 0.000002020 0.000002773 0.000003911 -0.000000300 -0.000002310 419.19329999999974 AuxInfo=1/0/N:21,20,19,18,28,16,17,27,25,26,11,10,9,15,24,22,8,14,13,12,23,2,1,5,4,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:38ClClSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8;s4s8s10;s5s9s11;s12;s9;s15s16;s10;s11;s18;s19s20;s3;s6s7s15;s1s22;s22;s2s25;s24;s26s27;s16;s17;s18;s19;s20;s21;s25;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000273078 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H10Cl2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.19329999999974 0 1 AuxInfo=1/0/N:21,20,19,18,28,16,17,27,25,26,11,10,9,15,24,22,8,14,13,12,23,2,1,5,4,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:38ClClSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8;s4s8s10;s5s9s11;s12;s9;s15s16;s10;s11;s18;s19s20;s3;s6s7s15;s1s22;s22;s2s25;s24;s26s27;s16;s17;s18;s19;s20;s21;s25;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32530.inp" -scrdir="/scratch/" chk=000273078-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 000273078 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 35 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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 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 (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| 0.000191 0.000052 0.123570 0.027965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.988843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2937.1875536988 324 748 324 109 109 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 38 38 38 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 0 419.19329999999974 AuxInfo=1/0/N:21,20,19,18,28,16,17,27,25,26,11,10,9,15,24,22,8,14,13,12,23,2,1,5,4,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:38ClClSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8;s4s8s10;s5s9s11;s12;s9;s15s16;s10;s11;s18;s19s20;s3;s6s7s15;s1s22;s22;s2s25;s24;s26s27;s16;s17;s18;s19;s20;s21;s25;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423246 0.000000 3.251316 5.606933 0.000000 3.688259 5.657232 2.925487 0.000000 8.978227 8.238926 6.581248 5.501649 0.000000 5.897680 5.122057 3.169663 5.499716 7.216299 0.000000 6.976443 7.363737 3.974514 6.436146 7.166106 2.326094 0.000000 5.395687 5.863587 2.906223 2.428696 3.717253 4.360913 4.841396 0.000000 6.824595 6.600812 4.198780 3.694626 2.411609 4.997763 5.143272 1.432537 0.000000 6.031159 6.889274 4.787012 2.394767 3.684744 6.820141 7.389248 2.577615 2.908782 0.000000 7.339213 7.524213 5.668786 3.689703 2.409481 7.240774 7.589093 2.969908 2.561402 1.422929 0.000000 4.888332 5.550909 1.849743 2.956683 4.873453 3.046932 3.600725 1.432923 2.461855 3.910453 4.401232 0.000000 4.844668 5.962698 3.305376 1.268754 4.236776 5.451896 6.148520 1.504206 2.529094 1.498310 2.555340 2.577394 0.000000 7.727965 7.401247 5.468447 4.231426 1.271593 6.469098 6.609899 2.574276 1.504861 2.521649 1.484589 3.864791 2.965772 0.000000 6.008145 6.004947 2.773469 4.372261 5.048819 2.400153 2.447798 2.468432 2.820152 5.042849 5.228639 1.421503 3.866944 4.323186 0.000000 7.649397 7.019829 4.665232 4.898521 2.789125 4.637992 4.401468 2.476111 1.414310 4.319961 3.828814 2.840936 3.837497 2.485462 2.438423 0.000000 7.305138 6.757396 4.105864 5.172722 4.190187 3.464081 3.033814 2.857072 2.442383 5.208179 5.000473 2.467269 4.360319 3.788217 1.417102 1.401137 0.000000 6.097543 7.452060 5.600622 2.807936 4.860450 7.933932 8.612991 3.865147 4.325643 1.417205 2.452512 5.077065 2.506554 3.815268 6.319471 5.736421 6.594888 0.000000 8.482337 8.584166 7.047183 4.853790 2.857319 8.638480 8.946525 4.387225 3.861442 2.461327 1.417442 5.818037 3.848015 2.508441 6.608365 4.990482 6.262109 2.830559 0.000000 7.427794 8.519577 6.983590 4.215709 5.091131 9.219066 9.819928 5.027766 5.193521 2.450568 2.826130 6.335661 3.807802 4.310692 7.491865 6.560286 7.586966 1.408985 2.447459 0.000000 8.521909 9.038355 7.613585 5.064103 4.264417 9.532651 9.970031 5.239987 5.008659 2.836845 2.447699 6.649093 4.334539 3.801965 7.617508 6.248901 7.446029 2.451687 1.408052 1.418974 0.000000 2.809457 4.105347 1.835338 2.826677 7.198893 3.622945 5.234905 3.593009 4.933716 4.986378 6.025765 2.885278 3.568011 6.038979 3.886088 5.578188 5.156338 5.572464 7.333629 6.959710 7.736317 0.000000 6.188800 6.191419 3.084024 5.407090 6.494403 1.397517 1.249853 3.870510 4.320229 6.437473 6.716895 2.572137 5.147701 5.821162 1.503681 3.779518 2.479755 7.646069 8.104935 8.880839 9.084177 4.152329 0.000000 1.816027 4.607488 2.821939 3.209825 8.261332 4.881851 6.450351 4.690179 6.087222 5.559904 6.780762 4.155748 4.280527 7.044285 5.240691 6.869465 6.519108 5.814518 7.984377 7.176748 8.156743 1.413440 5.450880 0.000000 4.119799 2.785831 2.834361 3.493136 7.028578 3.356445 5.357250 3.778141 4.893118 5.252113 6.103421 3.160859 3.949960 5.975851 3.903033 5.416850 5.009082 5.948128 7.386787 7.254050 7.890131 1.414839 4.162392 2.437457 0.000000 4.599700 1.823605 4.134761 4.279378 7.932682 4.502552 6.651298 4.939940 5.992860 5.982452 6.876234 4.516376 4.861434 6.902034 5.255850 6.587541 6.275044 6.464597 8.038132 7.686101 8.398063 2.430730 5.469115 2.783919 1.405456 0.000000 2.776838 4.102666 4.144898 4.082288 9.055102 5.731708 7.560996 5.684691 7.014844 6.277660 7.502865 5.274570 5.157368 7.859829 6.320451 7.834214 7.541341 6.369016 8.609637 7.638754 8.671075 2.459148 6.506860 1.408442 2.831418 2.422283 0.000000 4.100836 2.792325 4.681062 4.556151 8.908568 5.585871 7.661534 5.797598 6.979589 6.472896 7.548411 5.432348 5.415949 7.799335 6.337603 7.718107 7.445289 6.677979 8.634945 7.883422 8.785239 2.846162 6.527262 2.441750 2.464731 1.408128 1.412289 0.000000 8.718891 7.797060 5.755608 5.828072 2.398750 5.545515 5.137114 3.450752 2.155815 4.895782 4.106142 3.934201 4.684362 2.630837 3.442523 1.093794 2.184051 6.289892 5.038219 6.926216 6.394290 6.647234 4.662027 7.934181 6.413964 7.522717 8.861858 8.685068 0.000000 8.171578 7.367644 4.927003 6.247172 4.844095 3.677223 2.819511 3.951139 3.440641 6.272733 5.969289 3.450099 5.454476 4.662458 2.171699 2.177387 1.094235 7.668536 7.165258 8.622941 8.404847 6.002648 2.643657 7.383957 5.785949 7.025671 8.393715 8.246598 2.539861 0.000000 5.276700 7.242801 5.321761 2.447295 5.810153 7.893079 8.705280 4.167558 4.926973 2.161518 3.433885 5.165849 2.673937 4.680959 6.516106 6.327139 7.008309 1.094164 3.924473 2.189763 3.453235 5.127542 7.717805 5.127677 5.652756 6.079360 5.625662 6.085549 7.005727 8.100253 0.000000 9.457282 9.199272 7.790583 5.809690 2.514072 9.105915 9.276737 4.996278 4.182495 3.440688 2.162500 6.398355 4.715377 2.689157 7.000493 5.078156 6.438708 3.924643 1.094430 3.451149 2.190545 8.157385 8.502244 8.907165 8.119459 8.797213 9.545882 9.494391 4.887102 7.231378 5.018332 0.000000 7.746007 9.116710 7.715593 4.867572 6.164650 10.096095 10.760547 5.996662 6.259471 3.441916 3.921200 7.245506 4.678909 5.405752 8.461185 7.637501 8.630193 2.173236 3.438239 1.095073 2.181990 7.580310 9.811276 7.614128 7.931319 8.245184 7.967654 8.275991 8.020095 9.677898 2.527289 4.358730 0.000000 9.533316 9.960677 8.706262 6.133827 4.930144 10.598181 11.001469 6.309450 5.986194 3.931827 3.440942 7.726009 5.429419 4.680922 8.656756 7.159670 8.409359 3.442145 2.174238 2.182996 1.094991 8.811985 10.134692 9.195814 8.940983 9.393355 9.657833 9.751095 7.195105 9.331334 4.359760 2.531570 2.511801 0.000000 4.986505 2.917021 2.971511 3.879546 6.452223 2.659774 4.676845 3.444113 4.336727 5.271393 5.893433 2.743492 3.997897 5.514255 3.169786 4.640018 4.152695 6.182037 7.209598 7.441847 7.892808 2.178373 3.447075 3.430465 1.092470 2.177814 3.923131 3.451852 5.595712 4.855310 6.071168 7.823638 8.228542 8.940505 0.000000 2.888675 4.970867 4.992160 4.757315 9.941605 6.740164 8.505581 6.596886 7.950130 6.944502 8.240192 6.239536 5.923526 8.723122 7.328820 8.830478 8.565440 6.842642 9.270525 8.051483 9.189619 3.444725 7.497314 2.170689 3.924989 3.420305 1.093645 2.178828 9.859402 9.431348 5.981868 10.252820 8.244586 10.133887 5.016630 0.000000 4.959052 2.929614 5.774102 5.470288 9.700139 6.514957 8.661381 6.767626 7.892040 7.255969 8.312433 6.473964 6.320316 8.623477 7.352173 8.643186 8.411018 7.348866 9.311052 8.461436 9.380276 3.939156 7.525735 3.436366 3.453459 2.182363 2.182301 1.093041 9.571606 9.193524 6.737263 10.165558 8.769895 10.291325 4.352308 2.520355 0.000000 6.305284 5.617944 3.835039 6.360505 8.156939 0.995910 2.417066 5.325148 5.958301 7.783955 8.225073 3.972106 6.391291 7.439216 3.268822 5.516974 4.259545 8.871769 9.625577 10.175418 10.514681 4.256505 1.970825 5.377774 4.036545 5.051785 6.174661 6.047822 6.378340 4.290471 8.782834 10.087819 11.034971 11.583418 3.451712 7.126860 6.927027 0.000000 C21H10Cl2O4S 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 0 419.19329999999974 AuxInfo=1/0/N:21,20,19,18,28,16,17,27,25,26,11,10,9,15,24,22,8,14,13,12,23,2,1,5,4,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:38ClClSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8;s4s8s10;s5s9s11;s12;s9;s15s16;s10;s11;s18;s19s20;s3;s6s7s15;s1s22;s22;s2s25;s24;s26s27;s16;s17;s18;s19;s20;s21;s25;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1720786 0.1155657 0.0939878 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= 20100 NPrTT= 102090 LenC2= 16402 LenP2D= 49607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.38D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 301 303 304 304 304 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2423.19697177274 -2422.90062469562 0.296347077128 -2423.44000565851 -0.539380962889 -2423.40612177616 0.033883882346 -2423.61147579277 -0.205354016609 -2423.66692018923 -0.055444396458 -2423.66909325690 -0.002173067677 -2423.66966219171 -0.000568934804 -2423.66985423614 -0.000192044435 -2423.66987076816 -0.000016532021 -2423.66998741597 -0.000116647812 -2423.67000278731 -0.000015371339 -2423.66998654523 0.000016242082 -2423.67000635850 -0.000019813272 -2423.67000725021 -0.000000891710 -2423.67000725944 -0.000000009225 -2423.67000726017 -0.000000000729 -2423.67000726030 -0.000000000127 -2423.67000726045 -0.000000000150 -2423.67000726030 0.000000000146 -2423.67000726 20 2.414779131592e+03 -1.158522663880e+04 3.809589946248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337966 IEndB= 337966 NGot= 939524096 MDV= 939308071 LenX= 939308071 LenY= 939202654 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523388 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= 710000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 1.04D+03 1.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 4.55D+02 4.94D+00. 114 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.39D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.94D-03 3.18D-03. 111 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 5.92D-07 6.31D-05. 29 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 8.32D-11 1.24D-06. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 2.73D-14 2.65D-08. 1 vectors produced by pass 7 Test12= 2.34D-14 1.00D-09 XBig12= 2.28D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 600 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.457 3.228 329.902 -20.356 15.802 212.976 655.930 -60.773 713.956 -102.805 70.427 451.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7336.100S 2018-03-13T19:50:10.000+01:00 -100.71152 -100.71018 -88.11744 -18.82929 -18.78822 -18.77893 -18.77739 -10.06246 -10.01507 -10.01488 -9.98528 -9.98075 -9.97937 -9.96905 -9.96721 -9.96713 -9.96056 -9.95272 -9.94932 -9.94851 -9.94484 -9.94047 -9.94000 -9.93691 -9.93644 -9.93537 -9.93423 -9.93415 -9.19046 -9.18917 -7.71836 -7.01639 -7.01501 -7.00241 -7.00204 -7.00117 -7.00083 -5.74216 -5.73672 -5.72683 -1.03666 -0.97398 -0.97214 -0.95743 -0.83798 -0.83227 -0.81529 -0.80004 -0.76699 -0.75838 -0.74859 -0.72258 -0.71630 -0.71319 -0.67707 -0.65873 -0.65228 -0.62552 -0.60938 -0.58448 -0.57882 -0.56288 -0.54507 -0.53023 -0.51907 -0.51043 -0.47496 -0.47307 -0.46492 -0.45306 -0.44967 -0.44536 -0.43379 -0.42656 -0.41777 -0.41468 -0.40940 -0.40772 -0.40537 -0.39859 -0.39445 -0.38958 -0.38024 -0.37897 -0.37218 -0.36658 -0.36446 -0.35585 -0.34736 -0.34320 -0.34081 -0.33498 -0.32981 -0.32279 -0.31709 -0.29700 -0.28293 -0.27790 -0.27637 -0.27420 -0.27217 -0.26433 -0.26171 -0.25654 -0.25004 -0.23463 -0.23191 -0.22107 -0.20424 -0.15568 -0.11901 -0.09013 -0.07625 -0.06748 -0.05814 -0.05580 -0.03607 -0.02007 -0.01789 -0.01381 0.00124 0.02875 0.03599 0.06714 0.07732 0.08576 0.09302 0.10840 0.11092 0.11536 0.12034 0.12197 0.13059 0.13381 0.14133 0.14483 0.15713 0.15848 0.16771 0.17100 0.18392 0.18794 0.19190 0.19574 0.20214 0.21275 0.21484 0.21999 0.22658 0.24003 0.24461 0.24826 0.25382 0.25626 0.26478 0.26849 0.27612 0.27946 0.27990 0.29361 0.29796 0.30475 0.30850 0.31253 0.31994 0.32267 0.32422 0.33057 0.33604 0.33977 0.34519 0.34541 0.34658 0.34934 0.35095 0.35576 0.36191 0.36445 0.36804 0.36951 0.37299 0.37889 0.38287 0.38511 0.38685 0.38992 0.39231 0.40434 0.40994 0.41687 0.42232 0.42938 0.43794 0.44237 0.45309 0.46093 0.46581 0.47278 0.47948 0.48763 0.49439 0.49558 0.49844 0.50612 0.50931 0.52848 0.53291 0.53907 0.54677 0.56164 0.56551 0.58291 0.59059 0.59278 0.59743 0.60412 0.60909 0.61172 0.62979 0.63933 0.64169 0.65435 0.66300 0.66790 0.67551 0.68277 0.70006 0.71232 0.71490 0.72666 0.74466 0.75461 0.76901 0.76957 0.77111 0.78618 0.79336 0.81226 0.81744 0.82831 0.83099 0.85184 0.85690 0.86585 0.88674 0.89380 0.91779 0.92234 0.93050 0.93705 0.94262 0.95233 0.95941 0.98300 0.99008 0.99532 1.00747 1.01863 1.02512 1.04777 1.05266 1.07246 1.09126 1.11409 1.12930 1.13986 1.15409 1.16468 1.17831 1.18436 1.20193 1.22003 1.24407 1.25395 1.26212 1.30879 1.32972 1.40972 1.43729 1.46312 1.55853 1.65798 1.68309 1.75489 5.14630 5.18458 5.26601 5.86796 5.87409 5.89992 5.90174 5.90821 5.92042 7.55908 8.80221 8.85979 22.21074 22.26116 22.40850 22.46183 22.48741 22.50172 22.54874 22.55790 22.56082 22.57337 22.59596 22.63912 22.64709 22.65905 22.68233 22.68958 22.70379 22.71065 22.76301 22.76474 22.78215 41.42609 41.51606 41.52254 41.56151 191.83700 217.70328 217.76386 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 Cl Cl S O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.024531 -0.055002 0.354507 -0.165724 -0.186035 -0.403133 -0.211736 0.317358 0.278870 0.306988 0.271014 -0.527407 -0.196298 -0.232715 0.391308 -0.398408 -0.386653 -0.379210 -0.365953 -0.225151 -0.225560 -0.029652 0.060583 -0.187086 -0.083187 -0.135978 -0.189818 -0.236531 0.302700 0.277118 0.295071 0.292192 0.243677 0.244065 0.294362 0.260716 0.261492 0.393748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S O O O O C C C C C C C C C C C C C C C C C C C C C -0.024531 -0.055002 0.354507 -0.165724 -0.186035 -0.009385 -0.211736 0.317358 0.278870 0.306988 0.271014 -0.527407 -0.196298 -0.232715 0.391308 -0.095708 -0.109535 -0.084140 -0.073761 0.018525 0.018505 -0.029652 0.060583 -0.187086 0.211175 -0.135978 0.070898 0.024961 0.00000 -4.91144338e-01 -8.74168081e-01 4.74465531e-01 3.43457153e+02 3.22799249e+00 3.29901781e+02 -2.03563774e+01 1.58018165e+01 2.12975578e+02 -7.3813 -5.1412 -2.0337 -0.0022 -0.0020 -0.0011 10.5176 19.7857 25.8296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7949 19.7496 25.8114 43.1972 45.2484 66.0234 75.5981 89.8448 114.1161 121.3181 139.6667 159.6150 164.1444 184.4229 214.5140 219.7983 244.2643 258.1381 278.5109 296.7552 309.7764 317.9405 356.4905 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