Gaussian 09 GINC-KIMIK2019 CBGUSER 000112609 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.26329999999984 0 1 AuxInfo=1/0/N:12,15,17,18,14,16,7,9,8,11,10,13,6,4,3,5,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:33SSO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s6s7;s6;s2s6;s8;s2s10;s10;s11;s13;s14;s16s17;s7;s7;s8;s9;s9;s12;s12;s12;s14;s15;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30862.inp" -scrdir="/scratch/" chk=000112609.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 000112609 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 4 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 3 4 5 8 11 13 29 9 10 11 8 9 19 20 12 21 22 23 13 14 15 24 25 26 16 17 27 28 30 18 31 18 32 33 1.4358 1.6913 1.4388 1.7657 1.7913 1.7509 0.9673 1.4796 1.4193 1.4191 1.5326 1.5383 1.116 1.1131 1.5232 1.1275 1.1148 1.1163 1.4189 1.4009 1.3317 1.0986 1.1013 1.1053 1.3839 1.4 1.0852 1.0807 1.0788 1.403 1.0895 1.3995 1.091 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 11 1 9 9 10 8 8 8 9 9 19 1 1 1 7 7 12 6 6 6 7 7 22 6 6 13 2 2 6 8 8 8 24 24 25 2 2 10 10 10 17 11 11 28 13 13 18 14 14 18 16 16 17 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 8 5 8 8 13 29 10 11 11 9 19 20 19 20 20 7 12 21 12 21 21 7 22 23 22 23 23 13 14 14 6 15 15 24 25 26 25 26 26 10 16 16 17 27 27 28 30 30 18 31 31 18 32 32 17 33 33 106.3368 120.4902 111.7288 104.174 98.9459 112.2925 92.9525 116.5843 122.0899 122.4298 114.4291 113.6802 109.5 110.1301 109.0589 108.444 105.7138 108.9331 107.7892 110.0636 113.6474 108.0706 108.3171 113.4441 108.7045 108.1962 110.7068 109.3914 106.1079 113.2586 126.7634 119.9526 108.6019 122.5179 128.8649 112.7898 112.3735 110.4633 108.024 107.0588 105.7497 110.5572 127.7854 121.6574 118.0759 121.5098 120.4143 124.2178 123.213 112.5685 118.2283 121.1852 120.5865 121.5693 118.9954 119.4352 120.516 119.6038 119.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 8 3 3 3 4 4 4 5 5 5 13 13 11 11 10 10 10 11 11 11 9 9 11 11 9 9 10 10 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 1 1 1 7 7 7 21 21 21 6 6 14 14 6 6 13 13 2 2 6 6 2 2 10 10 10 10 27 27 13 13 31 31 14 14 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 8 8 8 8 8 8 8 8 8 11 11 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 29 29 29 7 12 21 7 12 21 7 12 21 6 15 10 16 7 22 23 7 22 23 13 14 13 14 2 15 2 15 1 12 21 1 12 21 1 12 21 6 22 23 6 22 23 6 22 23 24 25 26 24 25 26 24 25 26 2 16 2 16 17 27 17 27 28 30 28 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -91.8354 36.4347 152.2722 -49.1705 74.568 -167.4907 62.4996 -173.7619 -55.8206 171.9168 -64.3448 53.5965 -3.0656 178.2382 0.673 -179.3634 75.2224 -161.1554 -46.3443 -92.3952 31.2269 146.038 -173.0551 8.7958 -4.5213 177.3295 173.2932 -8.1188 4.803 -176.609 -176.9836 62.8311 -57.4178 -54.7374 -174.9227 64.8285 61.0992 -59.0861 -179.3349 72.9989 -49.5218 -166.1052 -49.4908 -172.0116 71.4051 -164.1535 73.3258 -43.2576 -68.3584 54.0454 171.879 52.4712 174.8751 -67.2913 172.5807 -65.0154 52.8182 1.9684 -177.9977 -179.7428 0.291 177.8022 -2.1108 -0.2352 179.8518 -178.971 1.3666 2.6162 -177.0462 179.8597 -0.0686 -0.1804 179.8912 0.0852 179.9957 179.9991 -0.0904 0.0253 -179.9006 179.9541 0.0282 0.0211 179.9468 -179.889 0.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 10731 NPrTT= 53071 LenC2= 9526 LenP2D= 30186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.41D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00174 0.00295 0.00345 0.00615 0.00860 0.01103 0.01194 0.01690 0.01830 0.01911 0.02068 0.02074 0.02093 0.02107 0.02134 0.02166 0.02203 0.02900 0.03035 0.03122 0.03531 0.04441 0.04736 0.05317 0.05444 0.05561 0.05779 0.06329 0.07327 0.08305 0.09730 0.10746 0.12407 0.13024 0.14247 0.15404 0.15545 0.15823 0.15990 0.16000 0.16000 0.16003 0.16004 0.16044 0.16115 0.16235 0.17227 0.17542 0.18809 0.22007 0.22327 0.22694 0.23732 0.24284 0.24820 0.25030 0.25137 0.25428 0.25601 0.28315 0.28923 0.29346 0.30156 0.31123 0.31739 0.32006 0.32286 0.32592 0.33064 0.33170 0.33482 0.33703 0.33983 0.34729 0.34888 0.35119 0.35318 0.35419 0.36269 0.36419 0.38662 0.41521 0.41950 0.43832 0.45158 0.45687 0.46665 0.49029 0.53677 0.59638 0.62131 0.98783 RFO step: Lambda=-4.55556452D-08. 1 2 3 0.00141687 0.00000195 0.00000000 0.00000131 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.06512 3.53531 3.05831 3.76355 3.48652 3.44744 1.88919 2.77530 2.67211 2.67522 2.89152 2.94430 2.08785 2.09039 2.88660 2.08434 2.08443 2.08922 2.68614 2.67012 2.57878 2.08735 2.08422 2.08892 2.64845 2.67459 2.06784 2.06360 2.06112 2.68109 2.06817 2.67041 2.06947 2.06834 1.89782 2.07309 1.94671 1.91902 1.62441 1.94948 1.57402 1.88266 2.12286 2.13591 2.02420 1.96387 1.91865 1.91542 1.88852 1.89988 1.87517 1.85770 1.83444 1.73833 2.04558 1.97362 1.97556 1.98423 1.89883 1.88938 1.94385 1.88558 1.85687 1.97910 2.21638 2.08767 1.90776 2.13404 2.24138 1.94964 1.94457 1.90690 1.89951 1.88289 1.87794 1.93954 2.21856 2.12508 2.07402 2.11739 2.09176 2.14191 2.09991 2.04096 2.06835 2.11054 2.10429 2.11381 2.07839 2.09098 2.09742 2.08772 2.09804 -1.08751 1.20940 -3.07685 -0.64698 1.53438 -2.70076 1.29963 -2.80220 -0.75415 -3.01308 -0.83172 1.21633 -0.01007 3.13258 0.00104 3.13990 1.39059 -2.71563 -0.70463 -1.72792 0.44905 2.46004 -3.13727 0.01339 -0.01737 3.13329 3.13719 -0.00555 0.01746 -3.12528 -2.85616 1.38144 -0.96521 -0.75006 -2.79565 1.14089 1.30873 -0.73685 -3.08350 1.25627 -0.89632 -2.92955 -0.86705 -3.01964 1.23031 -2.89979 1.23081 -0.80242 -1.11766 1.01098 3.08362 0.94051 3.06915 -1.14140 -2.99688 -0.86823 1.20440 0.00851 -3.13053 -3.14142 0.00273 3.12683 -0.01896 -0.00519 3.13220 3.12523 0.01511 -0.01509 -3.12520 -3.13771 0.00251 0.00089 3.14111 0.00417 3.14090 -3.13329 0.00344 -0.00198 -3.14098 3.14098 0.00198 -0.00056 3.13842 -3.13726 0.00173 -0.00007 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00004 -0.00005 0.00043 0.00009 0.00013 -0.00002 0.00005 -0.00002 -0.00005 -0.00003 0.00004 0.00002 -0.00002 -0.00006 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 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-0.00057 -0.00066 -0.00064 -0.00098 -0.00107 -0.00105 -0.00048 -0.00057 -0.00056 0.00011 0.00005 0.00005 -0.00001 -0.00004 -0.00007 0.00003 0.00000 0.00016 0.00008 0.00017 0.00009 -0.00013 -0.00006 -0.00006 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00010 0.00004 0.00003 -0.00003 -0.00007 -0.00001 -0.00002 0.00004 3.06486 3.53525 3.05832 3.76416 3.48663 3.44759 1.88915 2.77536 2.67207 2.67514 2.89151 2.94426 2.08787 2.09039 2.88653 2.08433 2.08446 2.08920 2.68611 2.67013 2.57877 2.08735 2.08422 2.08890 2.64841 2.67457 2.06783 2.06357 2.06110 2.68109 2.06816 2.67040 2.06947 2.06833 1.89780 2.07287 1.94688 1.91918 1.62401 1.94975 1.57400 1.88294 2.12282 2.13591 2.02424 1.96402 1.91864 1.91539 1.88845 1.89989 1.87511 1.85732 1.83440 1.73823 2.04576 1.97371 1.97569 1.98418 1.89888 1.88927 1.94396 1.88555 1.85689 1.97916 2.21639 2.08761 1.90775 2.13394 2.24149 1.94968 1.94455 1.90695 1.89943 1.88291 1.87794 1.93948 2.21852 2.12518 2.07402 2.11741 2.09175 2.14187 2.09988 2.04103 2.06831 2.11055 2.10432 2.11384 2.07836 2.09097 2.09740 2.08774 2.09804 -1.09005 1.20669 -3.07940 -0.64444 1.53690 -2.69815 1.30199 -2.79985 -0.75172 -3.01066 -0.82931 1.21882 -0.01012 3.13254 0.00101 3.13993 1.39070 -2.71537 -0.70437 -1.72754 0.44957 2.46057 -3.13719 0.01354 -0.01753 3.13320 3.13706 -0.00568 0.01758 -3.12516 -2.85687 1.38096 -0.96621 -0.75077 -2.79613 1.13989 1.30793 -0.73743 -3.08459 1.25642 -0.89628 -2.92958 -0.86693 -3.01963 1.23025 -2.89956 1.23092 -0.80238 -1.11823 1.01032 3.08297 0.93953 3.06809 -1.14245 -2.99735 -0.86880 1.20385 0.00862 -3.13047 -3.14136 0.00273 3.12679 -0.01903 -0.00516 3.13220 3.12539 0.01519 -0.01492 -3.12512 -3.13783 0.00245 0.00084 3.14112 0.00418 3.14086 -3.13325 0.00343 -0.00188 -3.14094 3.14102 0.00196 -0.00064 3.13841 -3.13728 0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.009943 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.154748e-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 1 1 1 1 2 2 4 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 3 4 5 8 11 13 29 9 10 11 8 9 19 20 12 21 22 23 13 14 15 24 25 26 16 17 27 28 30 18 31 18 32 33 1.622 1.8708 1.6184 1.9916 1.845 1.8243 0.9997 1.4686 1.414 1.4157 1.5301 1.5581 1.1048 1.1062 1.5275 1.103 1.103 1.1056 1.4214 1.413 1.3646 1.1046 1.1029 1.1054 1.4015 1.4153 1.0943 1.092 1.0907 1.4188 1.0944 1.4131 1.0951 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 11 1 9 9 10 8 8 8 9 9 19 1 1 1 7 7 12 6 6 6 7 7 22 6 6 13 2 2 6 8 8 8 24 24 25 2 2 10 10 10 17 11 11 28 13 13 18 14 14 18 16 16 17 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 8 5 8 8 13 29 10 11 11 9 19 20 19 20 20 7 12 21 12 21 21 7 22 23 22 23 23 13 14 14 6 15 15 24 25 26 25 26 26 10 16 16 17 27 27 28 30 30 18 31 31 18 32 32 17 33 33 108.7373 118.779 111.5382 109.9516 93.0721 111.697 90.1849 107.8685 121.631 122.3785 115.9783 112.5216 109.9308 109.7454 108.2042 108.855 107.4394 106.4385 105.1057 99.5992 117.203 113.08 113.1913 113.6881 108.795 108.2536 111.3747 108.036 106.3905 113.3939 126.9892 119.6149 109.3069 122.2716 128.4215 111.7063 111.4159 109.2574 108.8339 107.8816 107.5982 111.1273 127.1143 121.7582 118.8328 121.3176 119.8492 122.7226 120.3157 116.9386 118.5079 120.925 120.5671 121.1122 119.0828 119.8045 120.1734 119.6175 120.2089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 8 3 3 3 4 4 4 5 5 5 13 13 11 11 10 10 10 11 11 11 9 9 11 11 9 9 10 10 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 1 1 1 7 7 7 21 21 21 6 6 14 14 6 6 13 13 2 2 6 6 2 2 10 10 10 10 27 27 13 13 31 31 14 14 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 8 8 8 8 8 8 8 8 8 11 11 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 29 29 29 7 12 21 7 12 21 7 12 21 6 15 10 16 7 22 23 7 22 23 13 14 13 14 2 15 2 15 1 12 21 1 12 21 1 12 21 6 22 23 6 22 23 6 22 23 24 25 26 24 25 26 24 25 26 2 16 2 16 17 27 17 27 28 30 28 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -62.3098 69.2938 -176.2906 -37.0689 87.9135 -154.742 74.4632 -160.5543 -43.2098 -172.6366 -47.6541 69.6904 -0.5768 179.4839 0.0596 179.9033 79.6748 -155.5941 -40.3725 -99.0026 25.7285 140.9501 -179.7526 0.767 -0.9951 179.5245 179.7475 -0.318 1.0002 -179.0653 -163.6461 79.1506 -55.3025 -42.9756 -160.1789 65.368 74.9848 -42.2185 -176.6716 71.9788 -51.3554 -167.8509 -49.6785 -173.0128 70.4917 -166.1456 70.5201 -45.9754 -64.0374 57.9251 176.6782 53.887 175.8496 -65.3973 -171.7084 -49.7459 69.0072 0.4875 -179.366 -179.9899 0.1566 179.154 -1.0865 -0.2975 179.462 179.0623 0.8659 -0.8645 -179.061 -179.7773 0.144 0.0513 179.9726 0.239 179.9604 -179.5241 0.1973 -0.1132 -179.9648 179.9651 0.1135 -0.0323 179.8184 -179.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.26329999999984 AuxInfo=1/0/N:12,15,17,18,14,16,7,9,8,11,10,13,6,4,3,5,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:33SSO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s6s7;s6;s2s6;s8;s2s10;s10;s11;s13;s14;s16s17;s7;s7;s8;s9;s9;s12;s12;s12;s14;s15;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.266117 0.000000 1.435813 7.350982 0.000000 1.691291 5.883678 2.507618 0.000000 1.438758 6.745966 2.495578 2.474306 0.000000 4.738926 2.616223 5.458580 4.636854 5.661317 0.000000 2.687549 4.812742 3.026860 3.006149 3.947730 2.523216 0.000000 1.765732 4.900564 2.656416 2.628127 2.667435 3.196859 1.532634 0.000000 4.109782 4.050198 4.514817 4.369508 5.218504 1.479598 1.538289 2.570816 0.000000 5.371347 2.612184 6.061173 4.817079 6.345373 1.419282 3.266405 4.122963 2.536688 0.000000 5.100912 1.791312 6.065968 5.127261 5.703508 1.419150 3.421332 3.495510 2.540722 2.386281 0.000000 2.661061 5.607874 3.238087 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74095 1.22751 0.97524 1.00645 1.17421 0.33332 1.79850 1.80077 1.79958 0.20864 0.20731 0.20848 0.72676 0.75944 0.74322 0.41859 0.22977 0.44482 0.74103 1.22735 0.97785 1.00633 1.08485 0.87188 1.79531 1.79725 1.80497 0.21071 0.21035 0.20938 0.66898 0.69459 0.78981 0.44192 0.47926 0.73385 1.13253 0.85902 0.96004 1.01430 1.17908 1.01728 1.21635 0.40141 0.29951 0.45598 1.13230 0.85953 0.93386 0.93682 1.14248 1.32362 1.00298 0.46773 0.56289 0.27051 1.13252 0.85903 0.95806 1.01531 1.17341 1.08993 1.15266 0.39324 0.35719 0.42327 1.15911 0.83109 0.81154 0.74878 1.01164 0.94244 1.14091 0.20116 0.06477 0.34216 1.17424 0.81420 0.71988 0.63789 0.88845 0.88051 0.90806 0.09724 0.11185 0.12269 1.17424 0.81398 0.71966 0.69450 0.88890 0.93172 0.84941 0.11510 0.15504 0.04775 1.17430 0.81420 0.72732 0.68997 0.83503 0.89592 0.90249 0.11674 0.19659 0.12641 1.17433 0.81398 0.76579 0.24485 0.82596 0.94835 0.82426 0.00675 -0.30017 0.10545 1.17441 0.81413 0.76928 0.36311 0.89616 0.82424 0.86512 0.01067 -0.05587 0.17313 1.17417 0.81430 0.71880 0.70369 0.91172 0.93568 0.88665 0.17590 0.20093 0.15799 1.17424 0.81389 0.74068 0.66462 0.93011 0.84657 0.87902 0.13091 0.00386 0.23155 1.17428 0.81411 0.74718 0.51487 0.90448 0.91053 0.84059 0.12995 0.09868 0.21867 1.17414 0.81438 0.72699 0.56165 0.90384 0.93587 0.87545 0.14923 0.27919 0.28095 1.17432 0.81409 0.74978 0.52583 0.88443 0.93767 0.81885 0.10784 0.07742 0.18068 1.17438 0.81412 0.75415 0.52082 0.87362 0.94389 0.80435 0.04291 0.12760 0.17748 1.17436 0.81417 0.75321 0.51741 0.89826 0.90755 0.82147 0.16975 -0.02466 0.22087 0.50418 0.20910 0.50544 0.24969 0.49127 0.17633 0.50986 0.25273 0.50870 0.25133 0.50878 0.24383 0.50614 0.22685 0.51011 0.26882 0.51980 0.23213 0.51970 0.26892 0.47590 0.12174 0.51392 0.23685 0.51618 0.23649 0.51760 0.25185 0.51825 0.24673 2.4345 -0.6694 -1.7293 3.0602 -136.0336 -123.9034 -116.4956 -6.7976 14.4760 0.3598 -10.5561 1.5741 8.9819 -6.7976 14.4760 0.3598 119.9832 -71.3005 52.1675 24.4086 -8.6201 -5.9804 -23.1087 -38.8850 -2.8008 11.3123 -5569.5180 -1458.6098 -1027.8156 -215.0932 587.0727 -235.8955 238.7109 183.1114 224.6312 -1189.0504 -1088.1152 -454.9930 47.2869 132.6794 -22.7778 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 0 270.26329999999984 AuxInfo=1/0/N:12,15,17,18,14,16,7,9,8,11,10,13,6,4,3,5,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:33SSO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s6s7;s6;s2s6;s8;s2s10;s10;s11;s13;s14;s16s17;s7;s7;s8;s9;s9;s12;s12;s12;s14;s15;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398507 0.000000 1.621990 7.500939 0.000000 1.870807 5.497981 2.842582 0.000000 1.618389 7.195742 2.788830 2.861006 0.000000 4.772187 2.671179 5.506186 4.371715 5.940981 0.000000 2.834153 4.958684 3.165019 3.248046 4.234411 2.534363 0.000000 1.991584 5.051891 2.994846 2.804583 2.994792 3.179003 1.530128 0.000000 4.270231 4.098476 4.722103 4.405818 5.533316 1.468624 1.558057 2.568102 0.000000 5.364579 2.686624 5.950987 4.533291 6.653109 1.414021 3.303525 4.150695 2.516846 0.000000 5.232905 1.844985 6.274639 4.829733 6.086379 1.415665 3.483787 3.558362 2.527390 2.399425 0.000000 2.808082 6.002905 3.633193 4.130389 3.221251 4.183924 2.609902 1.527523 3.341083 5.373693 4.328248 0.000000 6.217419 1.824305 7.005503 5.113890 7.332990 2.369824 4.528955 5.085776 3.752754 1.421445 2.598804 6.304824 0.000000 5.624966 4.037120 5.843073 4.774069 7.090242 2.529848 3.539209 4.709872 3.036855 1.412965 3.752964 5.992813 2.449898 0.000000 5.360312 2.820423 6.519995 5.331225 5.933201 2.503480 3.887452 3.558375 3.054973 3.713323 1.364632 3.854851 3.939907 5.004526 0.000000 7.169766 2.894445 7.847545 5.834613 8.319496 3.687612 5.634977 6.276760 4.971066 2.466127 3.992175 7.584837 1.401497 2.857582 5.318110 0.000000 6.660219 4.610388 6.826323 5.532761 8.106953 3.780735 4.868475 5.973913 4.447119 2.434846 4.817209 7.328416 2.797958 1.415332 6.146710 2.454631 0.000000 7.362223 4.172171 7.760515 6.018993 8.670443 4.232765 5.768281 6.654329 5.244269 2.827063 4.919342 8.030800 2.423873 2.463120 6.283363 1.418772 1.413119 0.000000 2.815487 4.935830 3.011830 2.682179 4.367137 2.701817 1.104841 2.171297 2.173422 2.987238 3.793556 3.516507 4.185789 2.949232 4.481104 5.097596 4.131650 5.066386 0.000000 3.128976 5.994992 2.952531 3.932170 4.518235 3.452001 1.106187 2.169932 2.182928 4.176263 4.452050 2.757853 5.491632 4.163266 4.736668 6.544750 5.472339 6.528339 1.782380 0.000000 2.432203 4.238578 3.755694 2.624921 3.162725 2.900821 2.209319 1.102988 2.826374 3.839370 2.935319 2.208370 4.504761 4.648933 2.956070 5.710979 5.822901 6.279236 2.588723 3.111419 0.000000 4.689655 4.406458 5.227685 5.108802 5.743794 2.101756 2.212906 2.778938 1.103033 3.378139 2.633954 3.036654 4.447236 4.052516 2.670946 5.751316 5.447534 6.163794 3.100127 2.608615 3.059776 0.000000 5.000211 4.699575 5.146545 5.102908 6.383388 2.096728 2.171741 3.491484 1.105566 2.676090 3.331941 4.209072 4.027139 2.750891 3.978683 5.073050 4.121682 5.101793 2.551879 2.401927 3.869967 1.768386 0.000000 3.008294 6.928048 3.337108 4.594421 3.487699 4.855072 2.864437 2.191230 3.759544 5.975976 5.213841 1.104578 7.048773 6.387313 4.817923 8.285874 7.731932 8.582260 3.763127 2.567081 3.123965 3.478248 4.412954 0.000000 2.941657 6.396843 4.003926 4.304860 2.762380 4.942058 3.550919 2.186338 4.305437 6.117703 4.850512 1.102920 6.894998 6.832277 4.214786 8.168174 8.117631 8.712903 4.326744 3.779838 2.515580 3.987652 5.242448 1.795299 0.000000 3.821752 5.687762 4.626559 4.920331 4.256375 3.926247 2.911162 2.160800 3.098100 5.258621 3.912009 1.105409 6.151743 6.006769 3.228984 7.502368 7.385151 8.039731 3.943821 3.102592 2.602166 2.457749 3.960838 1.786574 1.782014 0.000000 5.333959 4.874578 5.289530 4.776953 6.886642 2.839250 3.092556 4.474392 2.778114 2.191158 4.222755 5.667201 3.451966 1.094254 5.320870 3.951704 2.177664 3.449320 2.537029 3.459491 4.672484 3.809885 2.240455 5.882583 6.595696 5.731997 0.000000 5.067511 3.845432 6.124342 5.414742 5.609312 2.841124 3.555145 3.154976 2.831850 4.217053 2.160049 3.082411 4.732904 5.349681 1.092008 6.133600 6.620774 6.956307 4.370536 4.218659 2.846277 2.137246 3.764528 3.973155 3.515787 2.275971 5.449213 0.000000 2.376358 6.308108 3.031299 0.999716 3.106080 5.302362 4.123040 3.722217 5.339426 5.320930 5.780782 4.958639 5.832193 5.413737 6.306996 6.387803 6.001558 6.461331 3.459900 4.686924 3.594581 6.075563 5.962165 5.321884 5.047503 5.822378 5.404756 6.404816 0.000000 6.102609 2.965535 7.384767 6.005014 6.463354 3.466500 4.923334 4.423188 4.142689 4.526079 2.134112 4.602882 4.459748 5.886794 1.090700 5.757993 6.921901 6.875993 5.477245 5.785384 3.691621 3.727257 5.048041 5.619424 4.752081 3.965991 6.305599 1.860453 6.941548 0.000000 7.954989 3.107861 8.740929 6.531622 8.987152 4.546563 6.590133 7.092115 5.912582 3.459346 4.578093 8.373245 2.176806 3.952007 5.816266 1.094426 3.448957 2.188599 6.076377 7.544133 6.413715 6.615763 6.083834 9.144852 8.870882 8.265979 5.046124 6.736030 7.036859 6.073248 0.000000 7.131374 5.704168 7.063928 6.050671 8.640736 4.687099 5.406681 6.618869 5.127619 3.424798 5.824199 7.965832 3.893070 2.170076 7.125758 3.445321 1.095118 2.175905 4.600860 5.843939 6.595868 6.151728 4.645571 8.247853 8.795622 8.085085 2.492285 7.517522 6.407028 7.947387 4.352702 0.000000 8.265063 5.067358 8.606777 6.824447 9.561273 5.326642 6.796961 7.683219 6.322772 3.921566 5.970920 9.086357 3.416922 3.452416 7.331108 2.178477 2.179750 1.094517 6.034624 7.524860 7.299196 7.250379 6.132197 9.623433 9.751964 9.123711 4.348482 8.034239 7.156859 7.873007 2.516275 2.508153 0.000000 0.5402064 0.2079110 0.1813313 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= 216 217 217 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 53071 LenC2= 9496 LenP2D= 29787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.06D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1540.73987859228 -1540.77775480846 -0.037876216181 -1541.27904930659 -0.501294498127 -1541.34868120198 -0.069631895388 -1541.44120173213 -0.092520530146 -1541.44581131130 -0.004609579169 -1541.44710803647 -0.001296725178 -1541.44730495592 -0.000196919449 -1541.44733008887 -0.000025132945 -1541.44733194555 -0.000001856683 -1541.44743447628 -0.000102530728 -1541.44743475907 -0.000000282795 -1541.44743463701 0.000000122064 -1541.44743491974 -0.000000282727 -1541.44743493270 -0.000000012967 -1541.44743493303 -0.000000000329 -1541.44743493313 -0.000000000097 -1541.44743493318 -0.000000000052 -1541.44743493320 -0.000000000021 -1541.44743493 19 1.537783257216e+03 -6.931016029475e+03 2.200997432993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.57789704e-01 -2.63373014e-01 -6.80346418e-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 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.117905045 0.023545771 -0.008876532 0.008645180 0.041501564 0.003137105 -0.088854791 -0.168527330 -0.051802745 0.060398353 -0.015629079 0.008688845 -0.110114135 0.146636408 0.077568765 -0.002925514 -0.001023731 0.004802318 0.004277951 -0.016571054 0.003639532 0.046658277 0.026839871 -0.041725283 0.005157582 0.002037290 -0.009458065 -0.006733463 -0.000298920 -0.006819046 0.012192984 -0.026391709 0.003669308 -0.009101157 0.006139715 -0.010789454 -0.006560290 -0.017812961 -0.003403139 -0.004750348 0.000544286 -0.002870215 -0.024911798 0.018525468 -0.014495611 0.008156721 0.004977465 0.005001509 0.004106169 -0.012081164 0.002896702 0.008035092 -0.003765036 0.004748677 -0.002759668 0.002963648 -0.004791428 0.000018485 0.003624254 0.000349900 -0.013086105 -0.010915769 0.005000981 0.005794345 -0.003301356 0.004136406 -0.002301730 0.005458758 0.003544303 -0.002319508 -0.004511581 0.000135352 -0.001021022 0.001178955 0.002506036 -0.002627048 -0.003419441 0.004222730 -0.003524200 -0.004369092 -0.001914161 -0.001481282 -0.005057173 -0.004636084 -0.009838969 0.002558436 0.020226416 0.005200109 0.008558932 0.003268591 0.001915801 0.002571704 0.001084246 0.000634635 -0.002846723 0.000587878 0.003814298 -0.001140407 0.002366164 0.168527330 0.033102591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1541.53788281054 -1541.53789941243 -0.000016601885 -1541.53789709201 0.000002320414 -1541.53789971765 -0.000002625632 -1541.53789972760 -0.000000009958 -1541.53789975568 -0.000000028075 -1541.53789975793 -0.000000002251 -1541.53789975834 -0.000000000409 -1541.53789975829 0.000000000045 -1541.53789975833 -0.000000000034 -1541.53789976 10 1.535825564713e+03 -6.834196669342e+03 2.154341621855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.305812 -88.118863 -18.801861 -18.783385 -18.782361 -14.065629 -9.986310 -9.982470 -9.972702 -9.968753 -9.950954 -9.936566 -9.924438 -9.923334 -9.922386 -9.918153 -9.914673 -9.894937 -7.896924 -7.720410 -5.916732 -5.916090 -5.913173 -5.743163 -5.738775 -5.729730 -0.996315 -0.922308 -0.917149 -0.895249 -0.798982 -0.778300 -0.757269 -0.712767 -0.701319 -0.679068 -0.650478 -0.640029 -0.618892 -0.570279 -0.558933 -0.548373 -0.521274 -0.487066 -0.481925 -0.469344 -0.459387 -0.450801 -0.435189 -0.422729 -0.416207 -0.411060 -0.404908 -0.395043 -0.386809 -0.379169 -0.375892 -0.371292 -0.365503 -0.358198 -0.348131 -0.335423 -0.332207 -0.328587 -0.317453 -0.311941 -0.284168 -0.275818 -0.274165 -0.256522 -0.256024 -0.249340 -0.244963 -0.219268 -0.171219 -0.122296 -0.071085 -0.050548 -0.042355 -0.029167 -0.017519 -0.011500 0.012756 0.024082 0.045476 0.050782 0.072801 0.083453 0.084197 0.090027 0.103100 0.104918 0.112247 0.117991 0.123369 0.124755 0.131613 0.141753 0.149682 0.162436 0.176035 0.180645 0.186020 0.192930 0.201604 0.208553 0.212671 0.241400 0.246206 0.248310 0.261444 0.265478 0.274985 0.280521 0.285675 0.302150 0.315571 0.324402 0.326452 0.330487 0.338023 0.342950 0.348583 0.352271 0.361446 0.370236 0.375851 0.381551 0.384568 0.394150 0.400953 0.405967 0.412045 0.418568 0.438174 0.444999 0.449764 0.455089 0.463202 0.495817 0.495937 0.503050 0.510708 0.529370 0.547705 0.551286 0.560755 0.580990 0.596902 0.598559 0.605515 0.614883 0.626816 0.630103 0.645742 0.672144 0.675048 0.701991 0.720167 0.728428 0.732628 0.750718 0.760300 0.790501 0.800048 0.829416 0.842153 0.868424 0.887489 0.893256 0.903252 0.913766 0.929528 0.944844 0.961786 0.965183 0.990848 0.997442 1.020496 1.042168 1.061334 1.082939 1.092692 1.112645 1.122868 1.131624 1.155595 1.167222 1.196000 1.223184 1.246880 1.279220 1.290074 1.299539 1.330521 1.350304 1.402204 1.459739 1.538414 1.594942 5.053246 5.068290 5.080041 5.093469 5.113804 5.219513 7.253528 7.517165 22.278426 22.388572 22.455815 22.528709 22.551356 22.565675 22.620219 22.630356 22.643573 22.664453 22.670924 22.768376 31.527050 41.359817 41.397818 41.444611 191.470218 191.792611 121.098166 121.095759 29.119491 29.118578 29.118797 22.045346 15.957680 15.956983 15.958096 15.954749 15.953157 15.956525 15.956026 15.955275 15.954933 15.956075 15.956308 15.955897 18.406853 18.392152 17.469528 17.474571 17.477377 17.453259 17.458859 17.472784 2.586233 1.824296 2.773231 2.877735 1.566598 1.512985 1.799233 1.624209 1.674865 1.730086 2.106367 1.799986 1.995222 1.601595 1.598152 1.650817 1.470125 1.574813 1.423679 1.561676 1.696585 1.289228 1.325921 1.424750 1.684537 1.669760 1.563063 1.499225 1.380621 1.238703 1.343647 1.703687 1.388916 1.668157 1.263579 1.260103 1.422341 1.594736 1.151551 1.723563 2.205771 1.610841 2.190581 2.331546 2.034376 1.276431 2.460446 1.519629 1.565360 3.302925 2.871906 1.431598 1.546637 2.019014 2.674505 1.814648 2.842111 2.325908 1.428703 1.323117 1.388931 1.552232 1.373683 1.462641 1.305363 1.465109 1.372938 1.333620 1.255961 1.296043 1.334429 1.185245 1.213518 1.424146 1.320252 1.457108 1.427734 1.559498 1.267500 1.469363 1.157373 1.550069 1.489595 1.299562 1.496160 1.385773 1.604826 1.215560 1.843165 1.582196 1.936777 1.812206 1.445452 1.558118 1.449168 1.541139 1.708624 1.972640 1.839968 1.883219 1.821726 2.112406 2.001769 1.917209 2.174521 2.017425 2.199325 2.219653 2.052510 2.203009 2.384828 2.046623 2.163072 2.295833 2.461341 2.220185 2.261389 2.248467 2.493147 2.250754 2.041128 2.211815 2.535840 2.567219 3.157547 2.118231 2.322151 2.621807 2.433408 2.254348 2.396161 2.512485 2.707948 2.641304 2.519323 2.536777 2.633285 2.523442 2.688060 2.994039 2.721243 2.870929 2.844734 2.968295 2.927523 3.002905 2.870450 2.988621 3.070113 3.063733 2.938735 2.962745 2.969383 2.874988 2.972853 2.689876 2.737538 2.884931 2.663517 2.626416 2.890471 2.877617 2.688823 2.674075 3.044848 3.147363 2.764277 3.106718 3.881180 3.886425 3.994328 2.905948 4.093592 4.667007 13.835884 13.853579 13.879813 13.838602 13.891103 13.873666 29.655549 29.839063 57.406119 57.397864 57.416991 57.406800 57.401006 57.406215 57.386289 57.382771 57.394400 57.399315 57.399023 57.383876 80.071466 105.860376 105.856778 105.853418 495.229779 495.386185 1.535825564713D+03 PT5180S Wed Oct 4 08:14:56 2017 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 S S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.196455 0.254345 -0.535513 -0.632713 -0.554605 -0.253604 -0.355012 -0.390309 -0.478986 0.590449 0.165627 -0.679831 -0.415455 -0.353336 -0.701694 -0.270913 -0.233315 -0.252380 0.286726 0.244866 0.332400 0.237418 0.239976 0.247386 0.267010 0.221066 0.248077 0.211376 0.402364 0.249227 0.247327 0.230553 0.235021 0.00000 -14.06563 -9.98631 -9.98247 -9.97270 -9.96875 -9.95095 -9.93657 -9.92444 -9.92333 -9.92239 -9.91815 -9.91467 -9.89494 -7.89692 -7.72041 -5.91673 -5.91609 -5.91317 -5.74316 -5.73877 -5.72973 -0.99631 -0.92231 -0.91715 -0.89525 -0.79898 -0.77830 -0.75727 -0.71277 -0.70132 -0.67907 -0.65048 -0.64003 -0.61889 -0.57028 -0.55893 -0.54837 -0.52127 -0.48707 -0.48193 -0.46934 -0.45939 -0.45080 -0.43519 -0.42273 -0.41621 -0.41106 -0.40491 -0.39504 -0.38681 -0.37917 -0.37589 -0.37129 -0.36550 -0.35820 -0.34813 -0.33542 -0.33221 -0.32859 -0.31745 -0.31194 -0.28417 -0.27582 -0.27416 -0.25652 -0.25602 -0.24934 -0.24496 -0.21927 -0.17122 -0.12230 -0.07108 -0.05055 -0.04236 -0.02917 -0.01752 -0.01150 0.01276 0.02408 0.04548 0.05078 0.07280 0.08345 0.08420 0.09003 0.10310 0.10492 0.11225 0.11799 0.12337 0.12476 0.13161 0.14175 0.14968 0.16244 0.17603 0.18064 0.18602 0.19293 0.20160 0.20855 0.21267 0.24140 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0.00494 -0.00717 -0.00331 -0.08286 0.08664 0.00287 -0.19404 -0.04201 -0.01453 -0.00025 -0.11308 -0.04011 -0.08649 -0.00840 0.00199 0.04811 -0.00474 -0.03754 0.03621 -0.03723 -0.00242 0.00279 -0.00141 0.00047 -0.04165 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74113 1.22723 0.97910 1.00451 1.17326 0.54114 1.79483 1.79607 1.79780 0.20977 0.20822 0.21029 0.66449 0.69797 0.69384 0.41536 0.27289 0.55365 0.74107 1.22729 0.97867 1.00604 1.08919 0.88455 1.79518 1.79527 1.80467 0.21101 0.21098 0.20972 0.66243 0.66418 0.78154 0.48321 0.49256 0.74717 1.13288 0.85889 0.98194 1.01701 1.21021 0.84593 1.19897 0.47942 0.29507 0.50012 1.13263 0.85924 0.96158 0.96028 1.03321 1.28942 1.02049 0.44704 0.55582 0.31554 1.13289 0.85886 0.98346 1.01767 1.01276 1.07091 1.16980 0.37628 0.41247 0.48176 1.15909 0.83111 0.81171 0.73717 1.02481 0.94726 1.13223 0.20777 0.05864 0.33008 1.17426 0.81420 0.72472 0.63372 0.87976 0.88394 0.91193 0.07218 0.10686 0.14010 1.17455 0.81387 0.73275 0.72325 0.86659 0.91105 0.75903 0.09071 0.16419 0.09238 1.17429 0.81420 0.72943 0.67963 0.84084 0.90606 0.89317 0.11789 0.19727 0.13354 1.17434 0.81401 0.76631 0.24849 0.82511 0.94158 0.82677 -0.00451 -0.32220 0.11327 1.17449 0.81417 0.76718 0.39346 0.87339 0.81403 0.85319 0.03531 -0.04362 0.16732 1.17420 0.81434 0.72182 0.70654 0.89359 0.93960 0.89344 0.15823 0.20615 0.16549 1.17434 0.81391 0.73721 0.69538 0.91804 0.81736 0.86931 0.13581 0.00332 0.22416 1.17431 0.81414 0.74629 0.52724 0.90007 0.90017 0.83814 0.13719 0.08547 0.22149 1.17421 0.81443 0.72862 0.58191 0.88745 0.92420 0.86659 0.16183 0.26637 0.27630 1.17436 0.81411 0.75069 0.54231 0.87870 0.92875 0.81305 0.12150 0.06880 0.18435 1.17441 0.81414 0.75432 0.53296 0.86542 0.94013 0.79899 0.04813 0.12820 0.17673 1.17439 0.81419 0.75311 0.52926 0.89197 0.89937 0.81822 0.16419 -0.01468 0.22133 0.50721 0.21734 0.50824 0.25693 0.50387 0.15621 0.51374 0.24599 0.51231 0.23873 0.50628 0.25160 0.50414 0.22337 0.50598 0.27015 0.51606 0.24385 0.51258 0.27406 0.47468 0.14620 0.50880 0.24970 0.51372 0.24256 0.51530 0.25563 0.51491 0.25262 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 S S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.018471 0.215244 -0.520430 -0.575259 -0.516857 -0.239876 -0.341665 -0.328375 -0.486339 0.616836 0.151064 -0.673402 -0.388848 -0.344484 -0.681922 -0.276617 -0.233427 -0.251343 0.275455 0.234837 0.339914 0.240272 0.248952 0.242120 0.272491 0.223875 0.240084 0.213359 0.379124 0.241496 0.243714 0.229072 0.232467 0.00000 1.07443203e+00 -3.58731099e-01 -1.07707167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7309 -0.9118 -2.7376 3.9729 -136.3866 -124.6171 -117.0717 -7.3167 18.3762 0.3439 -10.3615 1.4080 8.9534 -7.3167 18.3762 0.3439 117.7680 -67.2706 33.6825 24.3615 -11.8674 -23.1117 -16.9776 -40.4048 -8.1083 5.3968 -5667.9947 -1558.8631 -1121.4900 -218.9060 662.4443 -269.4615 258.6937 204.2519 233.4402 -1215.6129 -1152.0386 -490.2872 75.2525 139.9203 -43.3341 0 -1541.5378998 4.249E-9 2.061E-5 -7.7034887,1.0468369,6.6566518,-5.4398154,13.6622572,0.2557033 C01 [X(C12H15N1O3S2)] 1.074432 -0.3587311 -1.0770717 @ -0.000019180 -0.000041360 0.000013723 0.000006908 0.000046121 0.000004565 0.000009016 0.000065640 0.000006861 -0.000028189 -0.000024988 -0.000006890 -0.000010197 -0.000032599 -0.000000643 0.000064011 0.000035477 0.000002053 0.000008418 0.000007486 -0.000006559 0.000025361 0.000016934 -0.000038719 -0.000042292 -0.000033972 0.000009220 -0.000029661 0.000031184 -0.000001201 -0.000059258 -0.000057873 -0.000018912 0.000012087 0.000009222 0.000008536 0.000026944 -0.000073665 0.000020331 0.000010864 -0.000006354 0.000007707 0.000011190 0.000018508 -0.000000221 -0.000004023 0.000022128 -0.000005990 -0.000003742 0.000017174 -0.000002366 -0.000005114 -0.000000933 0.000010343 0.000006136 0.000001065 0.000006218 -0.000001753 -0.000001790 0.000003624 0.000000117 -0.000000234 0.000001730 0.000004389 0.000000188 -0.000011695 0.000005738 0.000001075 0.000006335 -0.000001522 -0.000002175 -0.000003085 0.000000715 -0.000006095 -0.000005682 -0.000000616 -0.000008111 -0.000002851 0.000003996 0.000000630 0.000005167 0.000008065 -0.000005764 0.000001257 0.000010218 0.000026137 -0.000013615 0.000002110 -0.000011986 -0.000001464 -0.000005391 0.000001646 0.000001616 -0.000001041 0.000003388 0.000006180 -0.000004306 0.000003894 0.000004428 270.26329999999984 AuxInfo=1/0/N:12,15,17,18,14,16,7,9,8,11,10,13,6,4,3,5,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:33SSO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s6s7;s6;s2s6;s8;s2s10;s10;s11;s13;s14;s16s17;s7;s7;s8;s9;s9;s12;s12;s12;s14;s15;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000112609 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.26329999999984 0 1 AuxInfo=1/0/N:12,15,17,18,14,16,7,9,8,11,10,13,6,4,3,5,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:33SSO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s6s7;s6;s2s6;s8;s2s10;s10;s11;s13;s14;s16s17;s7;s7;s8;s9;s9;s12;s12;s12;s14;s15;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-378.inp" -scrdir="/scratch/" chk=000112609-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 000112609 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000282 0.000069 0.083238 0.023868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.015556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.4914954229 226 516 226 75 75 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 33 33 33 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 0 270.26329999999984 AuxInfo=1/0/N:12,15,17,18,14,16,7,9,8,11,10,13,6,4,3,5,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:33SSO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s6s7;s6;s2s6;s8;s2s10;s10;s11;s13;s14;s16s17;s7;s7;s8;s9;s9;s12;s12;s12;s14;s15;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398508 0.000000 1.621991 7.500940 0.000000 1.870807 5.497982 2.842582 0.000000 1.618389 7.195742 2.788831 2.861006 0.000000 4.772187 2.671180 5.506186 4.371715 5.940982 0.000000 2.834153 4.958684 3.165019 3.248046 4.234411 2.534363 0.000000 1.991584 5.051891 2.994846 2.804583 2.994792 3.179003 1.530128 0.000000 4.270231 4.098477 4.722103 4.405819 5.533316 1.468625 1.558057 2.568102 0.000000 5.364579 2.686624 5.950987 4.533291 6.653109 1.414020 3.303524 4.150695 2.516846 0.000000 5.232905 1.844986 6.274640 4.829733 6.086379 1.415665 3.483787 3.558362 2.527390 2.399425 0.000000 2.808082 6.002906 3.633193 4.130389 3.221250 4.183924 2.609903 1.527524 3.341083 5.373693 4.328249 0.000000 6.217419 1.824305 7.005503 5.113891 7.332991 2.369824 4.528954 5.085776 3.752754 1.421445 2.598803 6.304824 0.000000 5.624966 4.037120 5.843073 4.774070 7.090242 2.529848 3.539209 4.709873 3.036855 1.412965 3.752964 5.992814 2.449898 0.000000 5.360312 2.820423 6.519996 5.331225 5.933201 2.503480 3.887453 3.558376 3.054974 3.713323 1.364633 3.854851 3.939907 5.004527 0.000000 7.169767 2.894446 7.847545 5.834613 8.319496 3.687612 5.634976 6.276760 4.971066 2.466127 3.992175 7.584838 1.401497 2.857582 5.318110 0.000000 6.660219 4.610388 6.826323 5.532761 8.106953 3.780735 4.868474 5.973913 4.447119 2.434846 4.817209 7.328416 2.797957 1.415332 6.146710 2.454630 0.000000 7.362224 4.172171 7.760515 6.018994 8.670443 4.232765 5.768281 6.654329 5.244270 2.827064 4.919342 8.030801 2.423873 2.463121 6.283364 1.418772 1.413118 0.000000 2.815487 4.935830 3.011831 2.682179 4.367137 2.701817 1.104840 2.171297 2.173422 2.987237 3.793555 3.516507 4.185789 2.949232 4.481104 5.097596 4.131649 5.066386 0.000000 3.128977 5.994992 2.952532 3.932171 4.518235 3.452001 1.106188 2.169932 2.182928 4.176263 4.452050 2.757853 5.491633 4.163267 4.736669 6.544750 5.472339 6.528340 1.782381 0.000000 2.432203 4.238578 3.755695 2.624921 3.162725 2.900820 2.209319 1.102988 2.826374 3.839369 2.935319 2.208370 4.504761 4.648933 2.956069 5.710978 5.822900 6.279236 2.588723 3.111419 0.000000 4.689655 4.406459 5.227686 5.108803 5.743794 2.101756 2.212907 2.778938 1.103033 3.378138 2.633954 3.036654 4.447236 4.052516 2.670946 5.751316 5.447535 6.163795 3.100127 2.608615 3.059776 0.000000 5.000211 4.699575 5.146546 5.102908 6.383388 2.096728 2.171741 3.491484 1.105565 2.676090 3.331941 4.209072 4.027139 2.750891 3.978683 5.073049 4.121682 5.101794 2.551879 2.401927 3.869967 1.768386 0.000000 3.008294 6.928049 3.337109 4.594422 3.487699 4.855072 2.864438 2.191230 3.759544 5.975976 5.213841 1.104578 7.048774 6.387313 4.817924 8.285874 7.731932 8.582261 3.763128 2.567081 3.123966 3.478248 4.412954 0.000000 2.941657 6.396843 4.003927 4.304860 2.762380 4.942058 3.550919 2.186338 4.305436 6.117702 4.850512 1.102920 6.894998 6.832277 4.214786 8.168174 8.117631 8.712903 4.326745 3.779837 2.515580 3.987652 5.242448 1.795299 0.000000 3.821751 5.687763 4.626559 4.920331 4.256374 3.926247 2.911163 2.160800 3.098099 5.258621 3.912009 1.105408 6.151744 6.006769 3.228984 7.502368 7.385151 8.039732 3.943822 3.102592 2.602166 2.457749 3.960837 1.786573 1.782013 0.000000 5.333958 4.874578 5.289530 4.776953 6.886642 2.839250 3.092555 4.474392 2.778115 2.191158 4.222755 5.667201 3.451966 1.094253 5.320870 3.951704 2.177664 3.449320 2.537028 3.459491 4.672483 3.809885 2.240455 5.882582 6.595696 5.731996 0.000000 5.067510 3.845432 6.124342 5.414742 5.609311 2.841124 3.555145 3.154976 2.831851 4.217052 2.160049 3.082410 4.732904 5.349681 1.092008 6.133600 6.620774 6.956308 4.370536 4.218659 2.846276 2.137246 3.764528 3.973154 3.515786 2.275971 5.449213 0.000000 2.376359 6.308108 3.031299 0.999716 3.106080 5.302362 4.123040 3.722218 5.339426 5.320930 5.780781 4.958639 5.832193 5.413738 6.306996 6.387803 6.001557 6.461331 3.459900 4.686924 3.594581 6.075563 5.962165 5.321885 5.047504 5.822378 5.404755 6.404816 0.000000 6.102609 2.965535 7.384767 6.005014 6.463353 3.466500 4.923334 4.423188 4.142689 4.526079 2.134112 4.602882 4.459748 5.886794 1.090699 5.757993 6.921901 6.875993 5.477245 5.785383 3.691620 3.727256 5.048040 5.619424 4.752081 3.965991 6.305598 1.860453 6.941548 0.000000 7.954989 3.107861 8.740929 6.531623 8.987152 4.546563 6.590132 7.092115 5.912583 3.459347 4.578093 8.373245 2.176806 3.952008 5.816266 1.094427 3.448956 2.188599 6.076377 7.544134 6.413714 6.615763 6.083834 9.144852 8.870882 8.265979 5.046124 6.736030 7.036858 6.073248 0.000000 7.131374 5.704168 7.063928 6.050671 8.640736 4.687099 5.406680 6.618869 5.127618 3.424797 5.824198 7.965832 3.893069 2.170076 7.125757 3.445320 1.095118 2.175905 4.600859 5.843939 6.595867 6.151728 4.645571 8.247852 8.795621 8.085084 2.492284 7.517521 6.407028 7.947386 4.352702 0.000000 8.265063 5.067357 8.606776 6.824447 9.561273 5.326642 6.796960 7.683219 6.322772 3.921566 5.970920 9.086357 3.416922 3.452416 7.331108 2.178477 2.179749 1.094516 6.034624 7.524860 7.299196 7.250379 6.132196 9.623432 9.751964 9.123710 4.348481 8.034239 7.156858 7.873007 2.516275 2.508152 0.000000 C12H15NO3S2 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 0 270.26329999999984 AuxInfo=1/0/N:12,15,17,18,14,16,7,9,8,11,10,13,6,4,3,5,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:33SSO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s6s7;s6;s2s6;s8;s2s10;s10;s11;s13;s14;s16s17;s7;s7;s8;s9;s9;s12;s12;s12;s14;s15;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5402063 0.2079109 0.1813313 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= 10731 NPrTT= 53071 LenC2= 9496 LenP2D= 29787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.06D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 219 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1540.78765953996 -1540.57064365980 0.217015880160 -1540.78827801840 -0.217634358597 -1540.16095970458 0.627318313816 -1541.49727246745 -1.336312762870 -1541.39610580276 0.101166664696 -1541.45700821770 -0.060902414938 -1541.53073589279 -0.073727675094 -1541.53749588869 -0.006759995898 -1541.53761499093 -0.000119102241 -1541.53767073418 -0.000055743251 -1541.53767439715 -0.000003662966 -1541.53780605021 -0.000131653063 -1541.53780625200 -0.000000201794 -1541.53780598454 0.000000267461 -1541.53780655985 -0.000000575305 -1541.53780671667 -0.000000156825 -1541.53780672341 -0.000000006738 -1541.53780672536 -0.000000001951 -1541.53780672555 -0.000000000189 -1541.53780672558 -0.000000000033 -1541.53780672556 0.000000000022 -1541.53780673 22 1.535826067327e+03 -6.834197363194e+03 2.154341993719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858015. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.82D+02 1.31D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.14D+02 4.79D+00. 99 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.30D+00 1.88D-01. 99 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 7.16D-04 3.16D-03. 76 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.25D-07 3.17D-05. 11 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.19D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.87D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.843 35.282 220.099 20.307 -11.161 146.744 420.514 94.396 489.389 64.939 -63.004 322.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2588.300S Wed Oct 4 08:25:55 2017 -88.30580 -88.11886 -18.80186 -18.78338 -18.78236 -14.06562 -9.98630 -9.98245 -9.97270 -9.96874 -9.95095 -9.93657 -9.92443 -9.92333 -9.92238 -9.91815 -9.91467 -9.89494 -7.89691 -7.72041 -5.91672 -5.91608 -5.91316 -5.74316 -5.73877 -5.72973 -0.99631 -0.92230 -0.91714 -0.89524 -0.79898 -0.77829 -0.75727 -0.71277 -0.70132 -0.67907 -0.65047 -0.64003 -0.61889 -0.57028 -0.55893 -0.54837 -0.52127 -0.48706 -0.48192 -0.46934 -0.45938 -0.45080 -0.43519 -0.42273 -0.41621 -0.41106 -0.40490 -0.39504 -0.38681 -0.37917 -0.37590 -0.37129 -0.36550 -0.35820 -0.34813 -0.33542 -0.33221 -0.32859 -0.31746 -0.31194 -0.28416 -0.27582 -0.27416 -0.25652 -0.25602 -0.24934 -0.24496 -0.21927 -0.17122 -0.12229 -0.07107 -0.05054 -0.04236 -0.02917 -0.01751 -0.01149 0.01276 0.02408 0.04547 0.05078 0.07280 0.08346 0.08420 0.09002 0.10310 0.10493 0.11224 0.11799 0.12337 0.12475 0.13162 0.14176 0.14969 0.16244 0.17603 0.18066 0.18602 0.19293 0.20162 0.20856 0.21268 0.24140 0.24623 0.24832 0.26145 0.26550 0.27499 0.28054 0.28567 0.30220 0.31559 0.32443 0.32648 0.33048 0.33804 0.34299 0.34857 0.35227 0.36147 0.37024 0.37587 0.38154 0.38455 0.39417 0.40094 0.40597 0.41200 0.41855 0.43815 0.44502 0.44977 0.45511 0.46325 0.49585 0.49593 0.50309 0.51074 0.52944 0.54772 0.55130 0.56074 0.58098 0.59690 0.59855 0.60550 0.61489 0.62685 0.63011 0.64578 0.67216 0.67502 0.70202 0.72015 0.72845 0.73263 0.75074 0.76030 0.79050 0.80006 0.82941 0.84217 0.86843 0.88750 0.89325 0.90327 0.91377 0.92955 0.94485 0.96179 0.96519 0.99088 0.99742 1.02049 1.04217 1.06134 1.08293 1.09268 1.11267 1.12288 1.13164 1.15563 1.16722 1.19598 1.22319 1.24691 1.27923 1.29007 1.29954 1.33052 1.35030 1.40222 1.45972 1.53842 1.59493 5.05327 5.06829 5.08005 5.09348 5.11379 5.21949 7.25354 7.51717 22.27843 22.38858 22.45582 22.52872 22.55136 22.56568 22.62023 22.63035 22.64358 22.66446 22.67093 22.76838 31.52706 41.35982 41.39782 41.44461 191.47023 191.79262 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 S S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.018503 0.215229 -0.520462 -0.575285 -0.516884 -0.239842 -0.341923 -0.327779 -0.486656 0.616924 0.151131 -0.673490 -0.388893 -0.344461 -0.681982 -0.276628 -0.233475 -0.251340 0.275492 0.234880 0.339811 0.240289 0.249043 0.242086 0.272484 0.223861 0.240090 0.213350 0.379125 0.241510 0.243717 0.229097 0.232478 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 S S O O O N C C C C C C C C C C C C 1.018503 0.215229 -0.520462 -0.196160 -0.516884 -0.239842 0.168449 0.012032 0.002676 0.616924 0.151131 0.064941 -0.388893 -0.104371 -0.227122 -0.032911 -0.004379 -0.018862 0.00000 -1.16560311e+00 1.45816123e-01 1.03131050e+00 2.24842599e+02 3.52815553e+01 2.20099083e+02 2.03073937e+01 -1.11611307e+01 1.46744292e+02 -12.4321 -8.1592 -7.6919 -0.0016 -0.0008 -0.0005 19.9451 22.0499 30.5422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7199 21.9378 30.2767 56.2859 80.6786 104.5323 114.7720 134.4075 161.5975 173.0973 181.4181 191.1098 228.4053 259.4060 272.8827 276.8032 299.7614 333.2056 356.9945 375.0007 403.2710 410.7468 427.9960 436.3933 468.9846 487.3428 499.8780 530.4654 538.5490 552.5742 573.7942 616.8027 657.4807 678.4878 718.1757 744.8602 747.2756 766.5040 806.6704 837.6651 838.5203 879.7270 918.5937 921.1087 952.1650 968.7394 976.3308 989.1584 1011.6369 1025.0808 1035.3658 1053.1158 1083.6895 1116.5699 1130.6483 1137.0233 1172.7037 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