Gaussian 09 GINC-KIMIK2022 CBGUSER 000290638 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2959999999998 0 1 AuxInfo=1/0/N:20,13,14,11,12,18,19,15,16,8,17,6,10,7,9,5,3,4,2,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:33SSO1O1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s5s7;s1;s6;s7;s11;s12s13;s10;s10;;s15s17;s16s17;s17;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24816.inp" -scrdir="/scratch/" chk=000290638.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 000290638 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 20 3 4 5 10 8 9 9 7 8 11 9 12 21 22 15 16 13 23 14 24 14 25 26 18 27 19 28 18 19 20 29 30 31 32 33 1.4457 1.4457 1.7256 1.7213 1.8244 1.815 1.2646 1.4135 1.4914 1.3958 1.474 1.3983 1.1083 1.1083 1.3995 1.3996 1.4006 1.0879 1.3992 1.0926 1.3986 1.0906 1.0889 1.3947 1.0964 1.3947 1.0964 1.4061 1.4061 1.4919 1.0882 1.0882 1.0989 1.1018 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 7 7 8 6 6 9 2 2 2 6 6 21 2 2 5 1 1 15 6 6 13 7 7 14 11 11 14 12 12 13 10 10 18 10 10 19 18 18 19 15 15 17 16 16 17 17 17 17 31 31 32 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 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 20 20 20 4 5 10 5 10 10 9 9 8 11 11 9 12 12 6 21 22 21 22 22 5 7 7 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 18 27 27 19 28 28 19 20 20 17 29 29 17 30 30 31 32 33 32 33 33 120.0373 107.1125 109.8867 107.1132 109.8869 101.026 96.0898 135.7674 116.1309 120.0625 123.8066 115.5675 120.3754 124.0571 105.4936 109.6767 109.6775 112.3745 112.3755 107.2323 126.7526 106.7182 126.5292 120.0454 120.0444 119.909 119.2547 120.5177 120.2276 119.2964 119.7419 120.9617 120.7446 119.4925 119.7629 120.2664 119.7627 119.9709 120.1953 120.0119 119.7904 120.195 120.0114 119.7913 119.5794 120.2115 120.2033 120.0603 119.8528 120.0866 120.0605 119.8542 120.085 112.5746 110.5715 112.5633 106.9219 106.9463 106.9219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 3 3 4 4 5 5 9 9 9 8 8 1 1 8 8 11 11 7 7 7 11 11 11 7 7 8 8 6 6 12 12 6 6 9 9 1 1 16 16 1 1 15 15 6 6 23 23 7 7 24 24 11 11 25 25 10 10 27 27 10 10 28 28 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 10 10 10 10 10 10 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 9 9 15 16 15 16 15 16 6 21 22 5 7 2 7 9 12 9 12 2 21 22 2 21 22 13 23 13 23 2 5 2 5 14 24 14 24 18 27 18 27 19 28 19 28 14 25 14 25 13 26 13 26 12 26 12 26 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 31 32 33 31 32 33 64.9978 -65.0038 179.9967 -156.9066 22.7093 -22.7265 156.8894 90.1839 -90.2001 0.0039 -121.2369 121.2464 179.9954 -0.0032 0.004 -179.9976 0.0015 -179.9996 -179.9983 0.0006 -0.0037 119.4662 -119.4753 179.9961 -60.534 60.5245 -0.0004 179.9997 179.9998 -0.0001 0.0015 -179.9971 -179.9973 0.0041 -0.0004 179.9997 179.9984 -0.0016 179.7833 0.3467 0.1668 -179.2698 -179.7832 -0.3465 -0.1667 179.27 0.0 179.9999 180.0 -0.0002 0.0 -179.9999 180.0 0.0 0.0001 -179.9999 -179.9997 0.0002 0.0255 -179.7731 179.4634 -0.3352 -0.0258 179.7726 -179.4637 0.3347 -0.2169 179.5813 -179.3403 0.4579 0.217 -179.5809 179.3405 -0.4574 -29.7887 89.7308 -150.7572 151.0934 -89.3871 30.1249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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= 11935 NPrTT= 59797 LenC2= 10015 LenP2D= 30984. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 242 RedAO= T EigKep= 6.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.00873 0.00957 0.01235 0.01412 0.01513 0.01557 0.01638 0.01780 0.01842 0.02029 0.02073 0.02086 0.02092 0.02100 0.02103 0.02106 0.02110 0.02111 0.02118 0.02125 0.02130 0.02148 0.03482 0.05554 0.07149 0.07312 0.07407 0.07709 0.10963 0.11158 0.11706 0.12996 0.15451 0.15964 0.15994 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16024 0.16154 0.18878 0.19902 0.22000 0.22001 0.22595 0.23172 0.23331 0.24063 0.24471 0.24824 0.24860 0.24988 0.24989 0.25029 0.26027 0.27259 0.32421 0.32531 0.32782 0.32924 0.33440 0.33624 0.33804 0.33939 0.34087 0.34114 0.34528 0.34731 0.34800 0.34973 0.35025 0.35042 0.35106 0.39732 0.41456 0.41817 0.41861 0.44432 0.45006 0.45080 0.45811 0.45849 0.45894 0.46263 0.47819 0.67085 0.80332 0.97890 RFO step: Lambda=-8.81832622D-06. 1 2 3 0.00279986 0.00000423 0.00000000 0.00000163 0.00000046 0.00000046 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 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 3.08540 3.08539 3.63204 3.54922 3.58653 3.48593 2.48324 2.67770 2.85887 2.66802 2.80309 2.67722 2.08403 2.08403 2.65067 2.65070 2.67048 2.07048 2.66190 2.06740 2.68134 2.07017 2.06936 2.66912 2.06846 2.66908 2.06847 2.68381 2.68385 2.86816 2.07108 2.07109 2.08591 2.09238 2.08594 2.10349 1.91195 1.89219 1.91190 1.89218 1.71108 1.61065 2.03369 2.01739 2.08994 2.17585 2.00826 2.11305 2.16188 1.86829 1.88060 1.88061 1.96185 1.96190 1.90671 2.26219 1.92019 2.10080 2.06271 2.06272 2.15730 2.08402 2.10081 2.09835 2.07516 2.08125 2.12677 2.10495 2.08867 2.08957 2.09926 2.09393 2.09000 2.05314 2.10288 2.12699 2.05314 2.10286 2.12701 2.07327 2.10482 2.10474 2.11475 2.08246 2.08598 2.11475 2.08246 2.08597 1.94820 1.93276 1.94818 1.87206 1.88719 1.87198 1.17187 -1.17138 -3.14133 -2.71143 0.39884 -0.39967 2.71060 1.58601 -1.58691 0.00019 -2.11366 2.11410 -3.14116 -0.00023 -0.00026 -3.14113 -0.00008 3.14152 3.14151 -0.00007 -0.00010 2.06149 -2.06173 3.14150 -1.08010 1.07987 0.00004 3.14159 -3.14156 -0.00001 0.00023 3.14123 -3.14138 -0.00038 0.00007 3.14158 -3.14151 0.00000 3.11376 -0.00837 0.00532 -3.11681 -3.11375 0.00840 -0.00530 3.11684 0.00000 3.14158 -3.14156 0.00003 -0.00003 3.14154 -3.14154 0.00003 0.00000 -3.14157 -3.14158 0.00003 -0.00123 3.14147 3.12061 -0.01987 0.00120 -3.14148 -3.12066 0.01985 -0.00253 3.13795 -3.11580 0.02468 0.00255 -3.13795 3.11582 -0.02469 -0.52499 1.55950 -2.63931 2.64545 -1.55325 0.53113 -0.00117 -0.00116 0.00090 -0.00011 0.00024 0.00083 -0.00041 0.00005 0.00013 0.00004 0.00000 0.00005 -0.00002 -0.00002 0.00016 0.00016 0.00006 0.00004 0.00005 0.00001 0.00007 0.00002 0.00003 -0.00009 0.00002 -0.00009 0.00002 0.00007 0.00007 0.00010 0.00005 0.00005 0.00000 0.00002 0.00000 -0.00013 0.00012 0.00008 0.00012 0.00008 -0.00030 -0.00010 0.00005 0.00007 -0.00004 -0.00003 0.00009 0.00007 -0.00016 0.00004 0.00001 0.00001 -0.00006 -0.00005 0.00005 -0.00004 -0.00010 0.00014 0.00010 0.00010 -0.00021 0.00000 0.00002 -0.00002 -0.00004 -0.00002 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 -0.00013 0.00006 0.00006 0.00008 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 -0.00006 0.00000 -0.00006 0.00002 0.00007 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00132 -0.00131 0.00570 -0.00306 0.00092 0.00121 -0.00023 0.00040 0.00143 0.00018 0.00110 -0.00006 0.00006 0.00006 0.00083 0.00083 0.00036 0.00030 0.00035 0.00001 0.00037 0.00010 0.00018 -0.00022 0.00003 -0.00022 0.00003 0.00030 0.00030 0.00034 0.00031 0.00031 0.00023 0.00021 0.00023 0.00027 0.00057 -0.00047 0.00057 -0.00047 -0.00069 -0.00091 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-0.00039 -0.00008 -0.00016 0.00015 0.00039 0.00008 0.00016 -0.00015 0.00006 -0.00010 -0.00028 0.00032 0.00015 -0.00002 -0.00115 -0.00114 0.00310 -0.00061 -0.00005 0.00173 -0.00052 -0.00014 -0.00068 -0.00008 -0.00039 0.00003 -0.00010 -0.00011 -0.00007 -0.00007 -0.00009 -0.00010 -0.00006 0.00002 -0.00020 -0.00003 -0.00006 -0.00017 0.00009 -0.00017 0.00009 -0.00008 -0.00008 0.00000 -0.00011 -0.00010 -0.00018 -0.00008 -0.00018 -0.00048 0.00004 0.00050 0.00011 0.00054 -0.00074 0.00049 -0.00014 0.00051 0.00002 -0.00053 0.00067 -0.00004 -0.00063 -0.00048 -0.00002 -0.00003 -0.00009 -0.00010 0.00069 -0.00030 -0.00119 0.00150 0.00018 0.00018 -0.00034 -0.00002 0.00017 -0.00014 0.00001 -0.00010 0.00009 0.00006 -0.00005 -0.00001 -0.00003 0.00011 -0.00008 0.00021 -0.00004 -0.00013 0.00021 -0.00005 -0.00012 -0.00013 0.00007 0.00007 0.00002 -0.00009 0.00006 0.00002 -0.00008 0.00006 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00018 0.00070 0.00041 -0.00034 0.00009 -0.00018 0.00026 -0.00021 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0.00011 0.00034 -0.00045 0.00031 0.00041 0.00041 -0.00061 -0.00061 0.00019 0.00029 -0.00020 -0.00009 0.00092 0.00091 -0.00180 0.00002 0.00011 -0.00013 -0.00022 -0.00007 0.00029 0.00003 -0.00011 0.00008 0.00004 -0.00008 0.00003 0.00091 -0.00081 -0.00008 0.00091 -0.00081 -0.00008 -0.00089 0.00045 0.00045 0.00043 -0.00034 -0.00009 0.00043 -0.00034 -0.00009 -0.00040 0.00004 -0.00040 0.00008 0.00065 0.00007 0.00093 0.00014 0.00050 -0.00055 0.00061 -0.00076 0.00040 -0.00061 0.00055 -0.00042 -0.00010 -0.00076 -0.00144 0.00060 0.00098 -0.00125 0.00033 0.00029 0.00028 0.00024 0.00014 0.00049 -0.00020 0.00019 0.00054 -0.00015 -0.00013 -0.00004 -0.00018 -0.00009 -0.00065 0.00117 -0.00061 0.00122 -0.00022 -0.00002 -0.00026 -0.00006 0.00177 0.00054 0.00048 -0.00075 -0.00177 -0.00054 -0.00048 0.00075 0.00000 0.00005 -0.00009 -0.00004 0.00008 0.00012 -0.00012 -0.00008 0.00002 -0.00002 -0.00003 -0.00007 -0.00061 -0.00073 0.00063 0.00051 0.00061 0.00073 -0.00063 -0.00052 0.00074 0.00086 0.00015 0.00028 -0.00074 -0.00086 -0.00016 -0.00027 0.00048 0.00034 0.00019 -0.00010 -0.00024 -0.00038 3.08293 3.08294 3.64084 3.54555 3.58740 3.48887 2.48249 2.67796 2.85962 2.66813 2.80380 2.67718 2.08399 2.08398 2.65143 2.65146 2.67075 2.07068 2.66219 2.06744 2.68150 2.07025 2.06949 2.66874 2.06858 2.66870 2.06858 2.68402 2.68406 2.86850 2.07128 2.07129 2.08595 2.09251 2.08599 2.10328 1.91255 1.89222 1.91257 1.89224 1.70964 1.61023 2.03299 2.01760 2.08973 2.17585 2.00837 2.11338 2.16143 1.86860 1.88101 1.88102 1.96124 1.96129 1.90689 2.26248 1.91999 2.10072 2.06363 2.06363 2.15550 2.08403 2.10093 2.09823 2.07494 2.08118 2.12706 2.10498 2.08856 2.08965 2.09930 2.09385 2.09004 2.05405 2.10207 2.12691 2.05405 2.10205 2.12693 2.07239 2.10527 2.10519 2.11518 2.08212 2.08589 2.11518 2.08212 2.08588 1.94780 1.93279 1.94778 1.87214 1.88784 1.87205 1.17280 -1.17124 -3.14083 -2.71198 0.39945 -0.40043 2.71100 1.58540 -1.58636 -0.00024 -2.11376 2.11334 3.14058 0.00037 0.00072 3.14081 0.00025 -3.14137 -3.14140 0.00017 0.00004 2.06198 -2.06193 -3.14150 -1.07956 1.07972 -0.00009 3.14155 3.14144 -0.00010 -0.00042 -3.14079 3.14120 0.00084 -0.00014 3.14156 3.14142 -0.00006 3.11553 -0.00783 0.00580 -3.11756 -3.11551 0.00786 -0.00579 3.11759 0.00000 -3.14155 3.14154 -0.00001 0.00005 -3.14153 3.14153 -0.00005 0.00002 -3.14159 3.14158 -0.00003 -0.00184 3.14074 3.12125 -0.01936 0.00181 -3.14076 -3.12129 0.01933 -0.00180 3.13881 -3.11564 0.02496 0.00181 -3.13881 3.11566 -0.02496 -0.52451 1.55984 -2.63911 2.64535 -1.55348 0.53075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001168 0.000169 0.009917 0.002801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.953024e-06 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 1 1 1 1 2 2 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 20 3 4 5 10 8 9 9 7 8 11 9 12 21 22 15 16 13 23 14 24 14 25 26 18 27 19 28 18 19 20 29 30 31 32 33 1.6327 1.6327 1.922 1.8782 1.8979 1.8447 1.3141 1.417 1.5128 1.4119 1.4833 1.4167 1.1028 1.1028 1.4027 1.4027 1.4132 1.0957 1.4086 1.094 1.4189 1.0955 1.0951 1.4124 1.0946 1.4124 1.0946 1.4202 1.4202 1.5178 1.096 1.096 1.1038 1.1072 1.1038 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 1 7 7 8 6 6 9 2 2 2 6 6 21 2 2 5 1 1 15 6 6 13 7 7 14 11 11 14 12 12 13 10 10 18 10 10 19 18 18 19 15 15 17 16 16 17 17 17 17 31 31 32 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 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 20 20 20 4 5 10 5 10 10 9 9 8 11 11 9 12 12 6 21 22 21 22 22 5 7 7 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 18 27 27 19 28 28 19 20 20 17 29 29 17 30 30 31 32 33 32 33 33 120.5214 109.5466 108.4147 109.5435 108.4139 98.0376 92.2833 116.5218 115.5882 119.7446 124.6673 115.0649 121.0686 123.8665 107.0449 107.7506 107.7513 112.4058 112.4086 109.2462 129.614 110.0187 120.3672 118.1844 118.1853 123.6041 119.4054 120.3678 120.2268 118.8979 119.247 121.855 120.605 119.6718 119.7233 120.2785 119.9731 119.7484 117.6365 120.4862 121.8675 117.6365 120.4853 121.8686 118.7898 120.5973 120.5927 121.166 119.3162 119.5178 121.1663 119.3162 119.5175 111.6234 110.7388 111.6225 107.2611 108.128 107.2563 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 4 10 3 3 4 4 5 5 9 9 9 8 8 1 1 8 8 11 11 7 7 7 11 11 11 7 7 8 8 6 6 12 12 6 6 9 9 1 1 16 16 1 1 15 15 6 6 23 23 7 7 24 24 11 11 25 25 10 10 27 27 10 10 28 28 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 10 10 10 10 10 10 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 9 9 15 16 15 16 15 16 6 21 22 5 7 2 7 9 12 9 12 2 21 22 2 21 22 13 23 13 23 2 5 2 5 14 24 14 24 18 27 18 27 19 28 19 28 14 25 14 25 13 26 13 26 12 26 12 26 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 31 32 33 31 32 67.1432 -67.1149 -179.9849 -155.3535 22.8517 -22.8995 155.3057 90.8717 -90.9231 0.0108 -121.1036 121.1289 180.0246 -0.0134 -0.015 180.0264 -0.0046 -180.0039 -180.005 -0.0043 -0.0056 118.1146 -118.1283 -180.0052 -61.885 61.8721 0.0023 180.0 180.0019 -0.0005 0.0129 -180.021 180.0122 -0.0217 0.004 179.9991 180.0048 -0.0001 178.4055 -0.4796 0.3049 -178.5802 -178.4045 0.4812 -0.3039 178.5818 -0.0002 -180.0007 180.0022 0.0016 -0.0019 -180.0033 180.0032 0.0018 0.0 -179.9986 180.0005 0.0019 -0.0707 179.9929 178.798 -1.1384 0.0686 -179.9936 -178.8007 1.1371 -0.1451 179.7912 -178.522 1.4142 0.1462 -179.7914 178.5232 -1.4144 -30.0795 89.353 -151.2212 151.573 -88.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2959999999998 AuxInfo=1/0/N:20,13,14,11,12,18,19,15,16,8,17,6,10,7,9,5,3,4,2,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:33SSO1O1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s5s7;s1;s6;s7;s11;s12s13;s10;s10;;s15s17;s16s17;s17;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.595849 0.000000 1.445692 3.731789 0.000000 1.445687 3.731827 2.504479 0.000000 1.725612 2.764163 2.556538 2.556546 0.000000 5.216169 2.647020 5.599309 5.599354 3.646599 0.000000 4.137304 2.646939 4.682955 4.683012 2.447680 1.413542 0.000000 5.201091 1.824432 5.390415 5.390420 3.954878 1.491446 2.465670 0.000000 2.775665 1.815039 3.317084 3.317131 1.264640 2.443200 1.474006 2.706568 0.000000 1.721286 5.150914 2.597267 2.597267 2.660209 6.284609 4.995205 6.577785 3.921836 0.000000 6.507961 4.013308 6.914873 6.914937 4.862315 1.395797 2.433742 2.547392 3.741176 7.427469 0.000000 4.715004 4.014412 5.387523 5.387606 3.013209 2.439751 1.398323 3.767416 2.537036 5.115070 2.819841 0.000000 6.878192 5.011383 7.399588 7.399674 5.156803 2.412628 2.788379 3.811360 4.259380 7.496642 1.400624 2.426205 0.000000 6.112595 5.015073 6.743303 6.743397 4.404292 2.797764 2.414087 4.286560 3.797324 6.468835 2.433241 1.399194 1.398598 0.000000 2.708112 5.937044 3.851761 2.961051 3.453036 6.906404 5.597940 7.284285 4.657216 1.399544 7.974612 5.564780 7.939520 6.847135 0.000000 2.708108 5.937119 2.960968 3.851713 3.453200 6.906592 5.598136 7.284442 4.657362 1.399556 7.974814 5.565003 7.939739 6.847363 2.422980 0.000000 4.524244 7.835442 5.196093 5.196103 5.144127 8.500836 7.103429 9.078271 6.372142 2.802964 9.424196 6.732792 9.136335 7.869620 2.426327 2.426334 0.000000 4.005499 7.252304 4.992218 4.340022 4.644318 8.000324 6.635530 8.517134 5.851602 2.422287 8.963257 6.364417 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5.228590 5.229266 6.381248 6.012618 6.013204 7.560923 5.340201 5.340309 5.037971 0.000000 8.065307 6.172168 8.606825 8.607237 6.210096 3.431571 3.904189 4.759208 5.384066 8.920440 2.174814 3.441011 1.095489 2.180540 9.391266 9.391784 10.739909 10.301475 10.301944 11.907111 5.066510 5.066461 2.507040 4.360368 0.000000 6.950145 6.159002 7.688900 7.689336 5.034577 3.923759 3.429685 5.432623 4.725354 7.326403 3.447855 2.173617 2.180455 1.095057 7.684204 7.684766 8.702464 8.369585 8.370103 9.731139 5.967421 5.967452 4.351226 2.533168 2.505418 0.000000 2.932878 5.667314 4.407484 2.667127 3.667584 6.959322 5.788554 7.127385 4.729419 2.173354 8.108017 5.976960 8.240706 7.278177 1.094584 3.454613 3.468020 2.196717 3.929581 4.747228 7.467255 7.973020 9.036818 5.316995 9.250921 7.693943 0.000000 2.932896 5.668082 2.666765 4.407230 3.668597 6.960271 5.789630 7.128244 4.730663 2.173359 8.108932 5.978007 8.241632 7.279147 3.454608 1.094587 3.468035 3.929590 2.196711 4.747185 7.973844 7.468113 9.037671 5.318129 9.251809 7.694895 4.342383 0.000000 4.996043 8.010275 6.192013 5.100969 5.597639 9.017708 7.706753 9.400600 6.825263 3.404518 10.038850 7.530152 9.903157 8.725363 2.170714 3.931359 2.179887 1.095968 3.438685 2.755541 9.825967 10.215942 11.049995 6.624553 10.834565 8.867912 2.527150 5.025514 0.000000 4.996050 8.010826 5.100798 6.191797 5.598320 9.018466 7.707589 9.401268 6.826143 3.404517 10.039620 7.531021 9.903965 8.726213 3.931356 2.170697 2.179906 3.438683 1.095971 2.755462 10.216536 9.826701 11.050723 6.625503 10.835363 8.868784 5.025508 2.527149 4.345373 0.000000 6.690301 9.795148 7.564400 7.221086 7.121374 10.552194 9.155918 11.108178 8.421142 4.838967 11.463271 8.724060 11.121868 9.806401 4.110741 4.617872 2.180999 2.717577 3.429634 1.103814 11.687509 11.824536 12.531313 7.683503 11.977208 9.738400 4.835652 5.581946 2.511525 3.753364 0.000000 6.643021 9.945406 7.213720 7.214788 7.475264 11.078539 9.719197 11.445203 8.783237 4.807289 12.119239 9.488242 11.935390 10.684116 4.343872 4.341987 2.172503 3.077239 3.074620 1.107238 12.067385 12.067013 13.157572 8.501009 12.860223 10.742530 5.188022 5.185270 3.185270 3.180760 1.780362 0.000000 6.690369 9.794680 7.222123 7.564338 7.120194 10.550423 9.154027 11.107074 8.420006 4.838988 11.461030 8.721421 11.119052 9.803341 4.617113 4.111634 2.181002 3.428587 2.718920 1.103833 11.823229 11.686804 12.529174 7.680670 11.974137 9.734868 5.580845 4.837015 3.751666 2.514077 1.787473 1.780323 0.000000 0.5510778 0.1444035 0.1233033 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= 231 231 232 232 232 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 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= 11935 NPrTT= 59797 LenC2= 9855 LenP2D= 30295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.87D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1578.67082598659 -1578.63841293135 0.032413055244 -1579.09561911340 -0.457206182055 -1579.12362305246 -0.028003939063 -1579.26154498051 -0.137921928051 -1579.28659586321 -0.025050882695 -1579.29050124640 -0.003905383194 -1579.29097142985 -0.000470183447 -1579.29102820060 -0.000056770747 -1579.29099968964 0.000028510957 -1579.29099883108 0.000000858563 -1579.29100041145 -0.000001580371 -1579.29100051719 -0.000000105737 -1579.29100057752 -0.000000060338 -1579.29100058518 -0.000000007661 -1579.29100058624 -0.000000001060 -1579.29100058634 -0.000000000099 -1579.29100058632 0.000000000019 -1579.29100059 18 1.575407605185e+03 -7.195058732847e+03 2.300765448033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31946182e-01 2.51924255e+00 -7.38632441e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028637609 0.111333706 -0.000325981 0.012811997 -0.040247450 0.000116235 0.002782799 -0.096046267 -0.164553968 0.002395040 -0.095206523 0.165058325 0.007460369 0.055672637 -0.000134942 0.000811951 0.004640273 -0.000012933 0.000074402 0.000272087 -0.000001429 -0.017353601 -0.003788292 -0.000006788 -0.028646004 -0.009359124 -0.000006807 0.045003421 0.041935911 -0.000053927 -0.005193426 0.000360149 -0.000006270 0.010610770 0.007743679 -0.000007039 -0.011929620 0.006244046 -0.000030107 0.007250369 0.008044741 -0.000011721 -0.008361244 -0.006850940 0.015291252 -0.008316238 -0.006922884 -0.015276903 0.003294004 0.005710412 -0.000000701 0.000674983 -0.000336817 -0.000432491 0.000668731 -0.000337886 0.000437247 0.010258284 0.008683754 -0.000007368 0.002403284 0.001241925 -0.001316986 0.002400735 0.001250726 0.001313749 -0.005023031 -0.001847897 -0.000000539 0.001834323 -0.001212719 0.000005419 -0.002461530 0.002515146 -0.000009196 0.000697366 0.004224680 -0.000010305 -0.000955108 -0.001012552 -0.001116270 -0.000959399 -0.001006662 0.001119684 0.001731723 0.001920067 0.003910805 0.001740648 0.001898054 -0.003920732 -0.000438542 0.000893364 0.003671756 0.003800459 -0.001304153 -0.000007402 -0.000430306 0.000894806 -0.003673667 0.165058325 0.031368146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.37673080466 -1579.37671327021 0.000017534451 -1579.37666495300 0.000048317202 -1579.37679044828 -0.000125495279 -1579.37679771070 -0.000007262412 -1579.37679785321 -0.000000142519 -1579.37679786815 -0.000000014937 -1579.37679787078 -0.000000002625 -1579.37679787078 -0.000000000001 -1579.37679787083 -0.000000000056 -1579.37679787082 0.000000000011 -1579.37679787 11 1.573362982650e+03 -7.096292569838e+03 2.253107901898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.287059 -88.114551 -18.757435 -18.757427 -14.029391 -9.995192 -9.954385 -9.953090 -9.948332 -9.944842 -9.936747 -9.931993 -9.931522 -9.930197 -9.930174 -9.928735 -9.927728 -9.923187 -9.923169 -9.905105 -7.878297 -7.715205 -5.898024 -5.896676 -5.895362 -5.738103 -5.733395 -5.724975 -0.962410 -0.868539 -0.858946 -0.809158 -0.803359 -0.760121 -0.729516 -0.708062 -0.696834 -0.685787 -0.664333 -0.638170 -0.608422 -0.577724 -0.570612 -0.556420 -0.536702 -0.514293 -0.481762 -0.460041 -0.437642 -0.434304 -0.430600 -0.428037 -0.427231 -0.418104 -0.404817 -0.397879 -0.395566 -0.389156 -0.387663 -0.386367 -0.358418 -0.353361 -0.339264 -0.335428 -0.330940 -0.325683 -0.325453 -0.318634 -0.313553 -0.289158 -0.248751 -0.246687 -0.244775 -0.243153 -0.239813 -0.233038 -0.228864 -0.220955 -0.217536 -0.098221 -0.094663 -0.068778 -0.060765 -0.056427 -0.026102 -0.019961 -0.013040 0.013226 0.022861 0.036937 0.079646 0.081333 0.085251 0.085660 0.103137 0.105685 0.118615 0.125223 0.127048 0.141988 0.142076 0.146852 0.148000 0.150066 0.166720 0.169657 0.182475 0.182959 0.191237 0.200233 0.207931 0.226281 0.227308 0.237008 0.237700 0.249014 0.253897 0.266434 0.276478 0.276835 0.283527 0.293650 0.301069 0.304810 0.316810 0.321308 0.328883 0.336613 0.342320 0.347744 0.349157 0.351404 0.355273 0.360802 0.364493 0.367595 0.379230 0.383459 0.387113 0.390924 0.393089 0.400415 0.401019 0.410213 0.411664 0.417139 0.421441 0.421768 0.435130 0.436538 0.476679 0.480510 0.481859 0.496579 0.505804 0.526082 0.541303 0.553191 0.577752 0.586861 0.596166 0.599870 0.605730 0.609231 0.612077 0.618811 0.627437 0.647377 0.656820 0.666526 0.682578 0.704810 0.706431 0.711917 0.738595 0.746979 0.748661 0.784667 0.809318 0.815850 0.841714 0.844673 0.866845 0.875706 0.884132 0.903007 0.924475 0.936783 0.958922 0.967124 0.980679 0.982644 0.995050 1.013912 1.028361 1.039170 1.068355 1.072826 1.078108 1.109644 1.150219 1.159670 1.164014 1.199136 1.204434 1.249929 1.258674 1.276104 1.325447 1.368215 1.378409 1.435318 1.442625 1.574335 5.075630 5.088528 5.115325 5.130618 5.154886 5.303372 7.385526 7.443509 22.263678 22.282093 22.492016 22.512539 22.556630 22.556894 22.580122 22.598170 22.603879 22.640605 22.661127 22.675159 22.682353 22.763561 22.765693 31.517486 41.423556 41.453345 191.627744 191.697947 121.098077 121.096008 29.118996 29.119093 22.045593 15.953743 15.955588 15.953143 15.954067 15.952894 15.956784 15.955924 15.955132 15.953474 15.955795 15.954528 15.955959 15.954242 15.955828 15.955993 18.407007 18.393209 17.469640 17.475152 17.476197 17.454026 17.460710 17.473071 2.567401 2.857016 1.913487 1.650398 1.526404 1.670003 1.694338 1.660040 1.623147 1.937972 1.967088 1.654772 2.110805 1.705721 1.463624 1.485965 1.566771 1.492126 1.381591 1.776616 1.366389 1.544592 1.568717 0.956842 1.534317 1.656313 1.363322 1.392390 1.183442 2.384966 1.279116 1.070152 1.135138 1.228423 1.322628 1.277260 1.508338 1.210112 1.424442 1.357436 1.930875 2.116918 1.360416 1.196200 1.224563 1.701851 1.763207 2.188982 2.131441 2.128135 2.059414 1.665709 3.047108 1.905417 1.408534 1.390588 2.328028 1.751540 2.567351 2.754986 2.449240 2.869540 1.320363 1.624497 1.768273 1.089512 1.251658 1.287095 1.156395 1.213346 1.126238 1.318330 1.323085 1.249756 1.233317 1.201601 0.960303 1.367872 1.109426 1.545816 0.866093 1.217364 1.208305 1.336181 1.464219 1.403156 1.147564 1.401786 1.087339 1.280211 1.383384 1.223697 1.429982 1.403010 1.790545 1.564434 2.107799 1.333940 2.273653 1.332483 1.871293 1.420402 1.583797 1.701870 2.298690 2.148097 1.756192 1.589568 1.711456 2.025784 1.902342 2.086701 2.352611 1.965536 1.739678 2.082430 1.685900 1.590327 1.650489 2.328785 2.171426 2.188665 1.809241 1.952495 2.330143 1.718414 1.982679 2.173241 2.544866 2.460313 2.459291 2.409918 2.851310 2.642059 2.556559 2.731779 3.259752 2.283978 2.249671 2.374583 2.018225 2.520422 2.359474 2.207856 2.682576 2.635231 2.169719 2.404621 2.610114 2.469726 2.724002 2.858654 2.703981 2.571691 2.935673 2.811378 3.054259 2.956387 3.076662 3.056236 2.999581 3.050746 3.119731 3.001535 2.891307 3.040340 3.010413 3.057736 2.592779 2.655767 2.667318 2.645403 2.820366 2.557963 3.131051 2.831835 2.782887 2.753846 2.634323 2.748283 2.770599 4.234765 4.825882 3.060554 2.874019 4.647757 13.870924 13.854547 13.847528 13.858288 13.866135 13.842054 29.737927 29.779661 57.411388 57.407770 57.410904 57.411249 57.407983 57.403106 57.404096 57.402298 57.399915 57.384029 57.393520 57.396085 57.395738 57.383549 57.383713 80.065961 105.857163 105.853540 495.329884 495.329333 1.573362982650D+03 PT2195.700S 2018-04-12T03:39:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.048988 0.284932 -0.532751 -0.532737 -0.298024 0.382385 0.325191 -0.833673 -0.385956 -0.062822 -0.364710 -0.361814 -0.220940 -0.222784 -0.231573 -0.231697 0.482562 -0.378449 -0.377817 -0.816005 0.285823 0.285820 0.245548 0.277995 0.236696 0.239336 0.275567 0.275573 0.248787 0.248770 0.231289 0.245175 0.231314 0.00000 -9.99519 -9.95438 -9.95309 -9.94833 -9.94484 -9.93675 -9.93199 -9.93152 -9.93020 -9.93017 -9.92874 -9.92773 -9.92319 -9.92317 -9.90510 -7.87830 -7.71521 -5.89802 -5.89668 -5.89536 -5.73810 -5.73340 -5.72498 -0.96241 -0.86854 -0.85895 -0.80916 -0.80336 -0.76012 -0.72952 -0.70806 -0.69683 -0.68579 -0.66433 -0.63817 -0.60842 -0.57772 -0.57061 -0.55642 -0.53670 -0.51429 -0.48176 -0.46004 -0.43764 -0.43430 -0.43060 -0.42804 -0.42723 -0.41810 -0.40482 -0.39788 -0.39557 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0.03598 0.71277 -0.05223 -0.74427 -1.65518 -1.36760 -0.08328 -0.01844 -0.13815 -0.03937 0.02459 0.20458 0.45842 0.59081 0.28988 0.13213 0.13648 -0.02525 0.03889 -0.01280 -0.01315 0.01370 -0.00580 -0.01857 -0.00523 0.01743 -0.03050 -0.04540 0.02354 -0.01061 -0.05126 0.00112 -0.00575 0.00564 -0.00111 -0.00310 -0.09707 0.03326 0.11150 0.00195 0.00012 0.01568 -0.00153 0.00020 0.00522 -0.00183 -0.00346 -0.00910 0.00449 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22730 0.97865 1.00419 1.14842 0.61542 1.79763 1.79601 1.79625 0.21000 0.20959 0.20785 0.69687 0.68236 0.70421 0.58339 0.46571 0.26193 0.74111 1.22724 0.97914 1.00639 1.10095 0.83435 1.78948 1.79436 1.80975 0.21208 0.21141 0.20900 0.58766 0.64796 0.84486 0.32906 0.49366 0.88360 1.13288 0.85889 0.98121 1.01514 1.22282 1.12817 0.90324 0.50009 0.44162 0.33384 1.13288 0.85889 0.98121 1.01514 1.22283 1.12989 0.90151 0.50011 0.44252 0.33290 1.16023 0.82975 0.90955 0.89817 0.90877 0.92857 0.93109 0.10700 0.27193 0.32599 1.17439 0.81387 0.75777 0.38392 0.92952 0.88793 0.76736 -0.14039 -0.13295 0.19613 1.17436 0.81381 0.75599 0.42854 0.88823 0.91615 0.80356 -0.17808 -0.16113 0.22094 1.17428 0.81414 0.71353 0.86524 0.82042 0.88244 0.96426 0.15626 0.11799 0.30169 1.17457 0.81370 0.76326 0.68833 0.90772 0.86676 0.74700 -0.01392 0.16263 0.24007 1.17444 0.81390 0.75143 0.56318 0.80079 0.82368 0.95107 0.04032 0.13030 -0.02549 1.17437 0.81408 0.75186 0.54792 0.93440 0.91626 0.76826 0.16069 0.04605 0.24008 1.17440 0.81401 0.75695 0.55184 0.95979 0.90748 0.73858 0.15252 0.06799 0.21601 1.17444 0.81415 0.75940 0.52057 0.93356 0.92146 0.74001 0.08003 0.03682 0.23803 1.17441 0.81415 0.75613 0.52900 0.90835 0.94430 0.75225 -0.05046 0.14960 0.24375 1.17439 0.81405 0.75649 0.53594 0.86464 0.80633 0.94133 0.08537 0.13911 0.12644 1.17439 0.81405 0.75648 0.53599 0.86451 0.80656 0.94124 0.08479 0.13987 0.12640 1.17446 0.81405 0.76264 0.38674 0.85169 0.79214 0.91614 -0.00930 0.08697 -0.22649 1.17440 0.81406 0.75330 0.54979 0.86325 0.81382 0.93215 0.13100 0.19555 0.13732 1.17440 0.81406 0.75329 0.54982 0.86332 0.81373 0.93220 0.13114 0.19479 0.13731 1.17419 0.81433 0.72354 0.73266 0.88874 0.90727 0.93817 0.16942 0.20189 0.25014 0.50512 0.20806 0.50512 0.20807 0.51457 0.24264 0.51040 0.21078 0.51489 0.24982 0.51464 0.24797 0.50725 0.20987 0.50725 0.20985 0.51457 0.24312 0.51457 0.24314 0.50948 0.26158 0.50562 0.25098 0.50945 0.26157 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.873133 0.297964 -0.517896 -0.517896 -0.271035 0.362455 0.337623 -0.810255 -0.350124 -0.023629 -0.353970 -0.339557 -0.218472 -0.221493 -0.244094 -0.244279 0.450939 -0.364636 -0.364054 -0.800337 0.286820 0.286810 0.242788 0.278828 0.235285 0.237384 0.282878 0.282899 0.242304 0.242293 0.228941 0.243398 0.228982 0.00000 -8.07593597e-01 2.30537334e+00 -6.89001962e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0527 5.8597 -0.0175 6.2088 -80.3808 -138.4771 -133.9022 12.7506 0.0233 0.0291 37.2059 -20.8904 -16.3155 12.7506 0.0233 0.0291 -31.5780 162.3047 -0.4462 -41.7798 69.6330 -0.3750 33.5001 47.6355 -0.3033 0.2346 -7560.0755 -2171.4791 -524.1900 102.4547 -3.6754 -181.5326 1.5231 -4.7715 2.6590 -1677.5596 -1576.8990 -505.8136 0.3976 -0.8595 6.7343 0 -1579.3767979 5.635E-9 3.276E-4 27.6616433,-15.5314699,-12.1301734,9.4797383,0.0172885,0.0216094 C01 [X(C15H13N1O2S2)] -0.8075936 2.3053733 -0.00689 @ 0.000595228 -0.001680039 0.000010813 -0.000079683 -0.000878845 0.000016071 0.000045814 0.000501531 0.001057791 0.000047869 0.000488461 -0.001057867 -0.000917042 0.000489569 0.000011911 0.000003231 0.000063831 0.000002033 -0.000185080 -0.000121446 0.000016497 -0.000235352 -0.000152216 0.000006744 0.000767148 0.001120993 -0.000062597 -0.000524536 -0.000265706 0.000000275 -0.000005630 -0.000042674 -0.000004375 0.000136373 0.000078770 0.000008674 -0.000027945 0.000029024 -0.000000088 0.000005861 0.000002016 -0.000001923 0.000334104 0.000165071 0.000063331 0.000335787 0.000164442 -0.000064225 0.000143037 0.000074621 -0.000000073 -0.000215663 -0.000095322 -0.000066561 -0.000215595 -0.000095242 0.000066272 0.000142378 0.000135750 0.000000312 0.000008885 0.000059733 0.000010185 0.000012028 0.000060786 -0.000010797 -0.000045864 0.000001248 -0.000000092 0.000023480 -0.000036740 -0.000001092 -0.000019227 0.000000913 0.000000765 -0.000002341 0.000026106 -0.000001501 -0.000040675 -0.000016749 0.000002266 -0.000041047 -0.000017384 -0.000001788 0.000004048 0.000017435 0.000054118 0.000004301 0.000016827 -0.000054358 -0.000033030 -0.000036648 0.000029849 0.000012219 -0.000021768 -0.000000433 -0.000033079 -0.000036346 -0.000030137 290.2959999999998 AuxInfo=1/0/N:20,13,14,11,12,18,19,15,16,8,17,6,10,7,9,5,3,4,2,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:33SSO1O1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s5s7;s1;s6;s7;s11;s12s13;s10;s10;;s15s17;s16s17;s17;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290638 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2959999999998 0 1 AuxInfo=1/0/N:20,13,14,11,12,18,19,15,16,8,17,6,10,7,9,5,3,4,2,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:33SSO1O1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s5s7;s1;s6;s7;s11;s12s13;s10;s10;;s15s17;s16s17;s17;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25370.inp" -scrdir="/scratch/" chk=000290638-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 000290638 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001619 0.000323 0.024457 0.008304 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.690078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.4448945713 242 556 242 79 79 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 0 290.2959999999998 AuxInfo=1/0/N:20,13,14,11,12,18,19,15,16,8,17,6,10,7,9,5,3,4,2,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:33SSO1O1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s5s7;s1;s6;s7;s11;s12s13;s10;s10;;s15s17;s16s17;s17;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361802 0.000000 1.632722 3.531311 0.000000 1.632720 3.530991 2.835355 0.000000 1.921993 2.867197 2.908552 2.908496 0.000000 5.196615 2.752094 5.610947 5.611057 3.659871 0.000000 4.187672 2.734317 4.799399 4.799489 2.428554 1.416976 0.000000 5.069305 1.897909 5.265592 5.265514 4.008495 1.512848 2.479562 0.000000 2.770641 1.844674 3.417270 3.416963 1.314076 2.447235 1.483331 2.698859 0.000000 1.878164 5.138357 2.851433 2.851416 2.868977 6.523261 5.282267 6.693617 4.110337 0.000000 6.531138 4.135806 6.957560 6.957801 4.866047 1.411857 2.446683 2.590738 3.760576 7.727593 0.000000 4.857826 4.111035 5.601977 5.602255 2.937442 2.467163 1.416726 3.807137 2.559202 5.500070 2.848594 0.000000 6.974618 5.139480 7.528496 7.528853 5.131158 2.439171 2.808707 3.863405 4.288823 7.875003 1.413156 2.452139 0.000000 6.258319 5.130908 6.943463 6.943841 4.341184 2.828758 2.433123 4.337725 3.824353 6.881333 2.460078 1.408617 1.418903 0.000000 2.825520 5.915306 4.092883 3.121110 3.621431 7.169654 5.908724 7.407115 4.841987 1.402676 8.315762 5.999235 8.377925 7.327046 0.000000 2.825543 5.915741 3.120956 4.092726 3.622033 7.170197 5.909343 7.407603 4.842697 1.402689 8.316289 5.999848 8.378463 7.327613 2.472426 0.000000 4.676016 7.884572 5.409841 5.409793 5.323446 8.908888 7.546772 9.314207 6.635803 2.798205 9.948494 7.342597 9.793865 8.572594 2.467433 2.467436 0.000000 4.137664 7.274699 5.221349 4.508919 4.810622 8.358277 7.032179 8.712964 6.084437 2.408416 9.425441 6.914328 9.336664 8.170015 1.412437 2.835393 1.420212 0.000000 4.137660 7.275033 4.508814 5.221187 4.811061 8.358730 7.032689 8.713362 6.084986 2.408409 9.425897 6.914855 9.337141 8.170521 2.835387 1.412415 1.420233 2.444761 0.000000 6.193206 9.390969 6.872582 6.872548 6.776019 10.302565 8.916229 10.781203 8.089951 4.315741 11.276494 8.579356 11.012369 9.726783 3.856479 3.856438 1.517767 2.552444 2.552405 0.000000 5.661242 2.468706 5.994741 5.553063 4.709378 2.185588 3.221626 1.102821 3.438880 7.317929 2.959616 4.476686 4.275624 4.890177 7.888826 8.166249 9.953213 9.225401 9.461078 11.422632 0.000000 5.661142 2.468715 5.553010 5.994471 4.709440 2.185622 3.221739 1.102820 3.439098 7.317913 2.959579 4.476756 4.275604 4.890202 8.165786 7.889318 9.953276 9.460735 9.225844 11.422714 1.798394 0.000000 7.373673 4.643319 7.704010 7.704247 5.816073 2.181254 3.443200 2.842052 4.628205 8.684914 1.095653 3.944230 2.180917 3.452616 9.288902 9.289394 10.985170 10.439993 10.440421 12.333859 2.963348 2.963235 0.000000 4.508462 4.571855 5.370886 5.371136 2.646181 3.449222 2.172214 4.651728 2.791626 4.796781 3.942318 1.094022 3.455427 2.192657 5.228590 5.229266 6.381248 6.012618 6.013203 7.560923 5.340201 5.340308 5.037971 0.000000 8.065308 6.172169 8.606825 8.607237 6.210096 3.431571 3.904189 4.759208 5.384066 8.920440 2.174814 3.441011 1.095489 2.180539 9.391267 9.391784 10.739909 10.301475 10.301943 11.907111 5.066510 5.066461 2.507041 4.360368 0.000000 6.950145 6.159002 7.688900 7.689336 5.034577 3.923760 3.429685 5.432623 4.725354 7.326403 3.447856 2.173617 2.180455 1.095057 7.684205 7.684766 8.702464 8.369585 8.370102 9.731139 5.967422 5.967452 4.351226 2.533168 2.505418 0.000000 2.932878 5.667313 4.407483 2.667127 3.667584 6.959322 5.788553 7.127384 4.729419 2.173354 8.108016 5.976960 8.240706 7.278178 1.094584 3.454614 3.468021 2.196718 3.929581 4.747228 7.467255 7.973019 9.036817 5.316995 9.250921 7.693943 0.000000 2.932896 5.668082 2.666764 4.407230 3.668597 6.960271 5.789630 7.128243 4.730663 2.173359 8.108931 5.978007 8.241632 7.279147 3.454608 1.094586 3.468035 3.929590 2.196710 4.747185 7.973845 7.468113 9.037671 5.318129 9.251808 7.694895 4.342383 0.000000 4.996043 8.010275 6.192012 5.100970 5.597639 9.017708 7.706754 9.400600 6.825263 3.404518 10.038850 7.530153 9.903157 8.725364 2.170714 3.931359 2.179887 1.095968 3.438685 2.755541 9.825968 10.215942 11.049995 6.624553 10.834565 8.867912 2.527151 5.025513 0.000000 4.996050 8.010826 5.100798 6.191798 5.598321 9.018466 7.707589 9.401268 6.826143 3.404517 10.039620 7.531020 9.903965 8.726213 3.931356 2.170698 2.179905 3.438683 1.095971 2.755462 10.216536 9.826702 11.050723 6.625503 10.835363 8.868784 5.025508 2.527149 4.345372 0.000000 6.690301 9.795148 7.564399 7.221086 7.121375 10.552195 9.155918 11.108178 8.421143 4.838967 11.463271 8.724061 11.121868 9.806401 4.110742 4.617872 2.180999 2.717577 3.429634 1.103813 11.687509 11.824536 12.531313 7.683503 11.977209 9.738400 4.835652 5.581946 2.511524 3.753363 0.000000 6.643021 9.945406 7.213719 7.214788 7.475264 11.078539 9.719197 11.445203 8.783237 4.807288 12.119239 9.488242 11.935390 10.684116 4.343872 4.341987 2.172503 3.077239 3.074620 1.107238 12.067385 12.067013 13.157571 8.501009 12.860223 10.742530 5.188022 5.185270 3.185269 3.180759 1.780362 0.000000 6.690368 9.794680 7.222123 7.564338 7.120194 10.550423 9.154027 11.107074 8.420006 4.838988 11.461030 8.721420 11.119051 9.803341 4.617113 4.111635 2.181002 3.428587 2.718920 1.103834 11.823229 11.686804 12.529173 7.680670 11.974136 9.734867 5.580845 4.837015 3.751665 2.514076 1.787472 1.780323 0.000000 C15H13NO2S2 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 0 290.2959999999998 AuxInfo=1/0/N:20,13,14,11,12,18,19,15,16,8,17,6,10,7,9,5,3,4,2,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:33SSO1O1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s5s7;s1;s6;s7;s11;s12s13;s10;s10;;s15s17;s16s17;s17;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5510778 0.1444035 0.1233033 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= 11935 NPrTT= 59797 LenC2= 9855 LenP2D= 30295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.87D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1578.72094922078 -1578.16740220918 0.553547011605 -1578.57963358089 -0.412231371707 -1577.89787050572 0.681763075161 -1579.36413298468 -1.466262478953 -1579.34432717275 0.019805811929 -1579.34044288826 0.003884284486 -1579.37599117653 -0.035548288268 -1579.37668623366 -0.000695057127 -1579.37675669326 -0.000070459602 -1579.37675931238 -0.000002619122 -1579.37680493841 -0.000045626022 -1579.37679932190 0.000005616510 -1579.37680558384 -0.000006261942 -1579.37680556799 0.000000015848 -1579.37680565925 -0.000000091257 -1579.37680566689 -0.000000007642 -1579.37680566893 -0.000000002042 -1579.37680566903 -0.000000000097 -1579.37680566899 0.000000000034 -1579.37680566902 -0.000000000026 -1579.37680567 21 1.573362918775e+03 -7.096292271896e+03 2.253107652881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467278. 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= 29403 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= 1.29D-14 1.00D-09 XBig12= 7.00D+02 1.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.76D+02 5.27D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.40D+00 2.18D-01. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.04D-03 4.46D-03. 84 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.30D-07 7.72D-05. 18 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.30D-11 8.40D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 7.96D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.400 -12.544 210.191 -0.010 0.001 145.419 569.709 -43.028 459.638 -0.028 0.001 351.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407S 2018-04-12T03:49:18.000+02:00 -88.28706 -88.11455 -18.75743 -18.75743 -14.02939 -9.99519 -9.95439 -9.95310 -9.94833 -9.94484 -9.93675 -9.93200 -9.93153 -9.93021 -9.93018 -9.92874 -9.92773 -9.92319 -9.92318 -9.90511 -7.87830 -7.71520 -5.89803 -5.89668 -5.89536 -5.73810 -5.73339 -5.72497 -0.96241 -0.86854 -0.85895 -0.80916 -0.80336 -0.76012 -0.72952 -0.70806 -0.69684 -0.68579 -0.66434 -0.63817 -0.60842 -0.57772 -0.57062 -0.55642 -0.53671 -0.51429 -0.48176 -0.46004 -0.43765 -0.43430 -0.43060 -0.42804 -0.42723 -0.41811 -0.40482 -0.39788 -0.39557 -0.38916 -0.38766 -0.38637 -0.35842 -0.35336 -0.33927 -0.33543 -0.33094 -0.32569 -0.32545 -0.31864 -0.31355 -0.28916 -0.24875 -0.24669 -0.24478 -0.24316 -0.23982 -0.23304 -0.22887 -0.22096 -0.21754 -0.09822 -0.09466 -0.06878 -0.06077 -0.05643 -0.02609 -0.01996 -0.01304 0.01322 0.02286 0.03694 0.07964 0.08133 0.08525 0.08566 0.10313 0.10568 0.11861 0.12522 0.12704 0.14199 0.14208 0.14685 0.14799 0.15007 0.16672 0.16965 0.18247 0.18295 0.19123 0.20023 0.20792 0.22627 0.22731 0.23700 0.23765 0.24900 0.25389 0.26643 0.27646 0.27678 0.28352 0.29364 0.30107 0.30480 0.31680 0.32128 0.32888 0.33661 0.34232 0.34775 0.34916 0.35140 0.35527 0.36079 0.36448 0.36758 0.37920 0.38347 0.38708 0.39092 0.39309 0.40039 0.40101 0.41020 0.41166 0.41708 0.42142 0.42177 0.43512 0.43653 0.47668 0.48051 0.48186 0.49658 0.50581 0.52609 0.54130 0.55320 0.57776 0.58686 0.59617 0.59988 0.60574 0.60923 0.61207 0.61881 0.62745 0.64738 0.65680 0.66655 0.68257 0.70485 0.70644 0.71192 0.73862 0.74701 0.74866 0.78465 0.80932 0.81586 0.84171 0.84468 0.86684 0.87570 0.88412 0.90300 0.92447 0.93678 0.95892 0.96712 0.98069 0.98264 0.99505 1.01390 1.02837 1.03917 1.06834 1.07282 1.07811 1.10961 1.15022 1.15967 1.16400 1.19914 1.20444 1.24993 1.25868 1.27610 1.32544 1.36823 1.37841 1.43530 1.44263 1.57433 5.07562 5.08854 5.11534 5.13063 5.15490 5.30339 7.38553 7.44352 22.26368 22.28209 22.49202 22.51254 22.55662 22.55689 22.58012 22.59817 22.60388 22.64060 22.66112 22.67516 22.68235 22.76356 22.76569 31.51749 41.42356 41.45335 191.62774 191.69795 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.873138 0.297933 -0.517889 -0.517889 -0.271051 0.362274 0.337727 -0.810344 -0.350004 -0.023721 -0.353982 -0.339548 -0.218458 -0.221476 -0.244065 -0.244241 0.450959 -0.364636 -0.364056 -0.800352 0.286850 0.286840 0.242809 0.278834 0.235284 0.237381 0.282872 0.282891 0.242302 0.242292 0.228942 0.243400 0.228982 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 S S O O N C C C C C C C C C C C C C C C 0.873138 0.297933 -0.517889 -0.517889 -0.271051 0.362274 0.337727 -0.236654 -0.350004 -0.023721 -0.111173 -0.060714 0.016826 0.015905 0.038807 0.038649 0.450959 -0.122334 -0.121763 -0.099028 0.00000 6.88612739e-01 2.34360241e+00 6.86418513e-05 3.40400380e+02 -1.25444912e+01 2.10191020e+02 -1.02713222e-02 1.46483660e-03 1.45419036e+02 -23.1151 -6.8629 -5.0995 -0.0013 -0.0007 -0.0005 5.2802 23.2579 28.6483 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 -22.9964 22.7811 28.6166 34.6587 55.0377 82.9467 92.5475 124.8228 133.2702 144.1427 150.4223 206.5124 224.0532 267.4457 292.7272 324.8131 340.8147 386.1484 387.0676 407.5136 413.0665 426.0618 435.1327 469.3423 494.2089 524.5641 564.4887 575.9888 595.4371 604.1492 622.4668 676.2815 697.2269 710.1926 712.3860 776.9696 777.4719 800.7502 818.8813 829.0130 849.8915 873.2022 893.2735 910.3973 930.1919 962.6507 969.1435 981.3759 990.6934 996.3904 1000.6406 1026.5872 1049.3545 1057.8966 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