Gaussian 09 GINC-KIMIK2032 CBGUSER 000297973 EM64L-G09RevD.01 21-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 308.2697999999998 0 1 AuxInfo=1/0/N:22,21,18,14,12,19,20,13,15,16,10,23,17,11,9,8,7,6,5,4,2,3,1/E:(6,7)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:37SO1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s7;s1;s6;s8;s7;s10s11;s8;s9;s9;;s12;s15s17;s16s17;s14s18;s17;s5s11;s4;s10;s12;s13;s14;s15;s16;s19;s20;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4842.inp" -scrdir="/scratch/" chk=000297973.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 000297973 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 22 22 22 2 3 4 9 6 24 23 7 10 8 12 11 14 15 16 13 25 13 23 18 26 27 21 28 19 29 20 30 19 20 22 21 33 31 32 34 35 36 37 1.4465 1.441 1.7451 1.7134 1.4055 1.0337 1.1576 1.4525 1.3914 1.4194 1.4299 1.4381 1.4319 1.4012 1.4015 1.4075 1.0954 1.3855 1.4268 1.3726 1.0917 1.0935 1.3721 1.0915 1.3937 1.0969 1.3929 1.0962 1.4063 1.4075 1.4902 1.4236 1.0887 1.089 1.0893 1.0904 1.0987 1.1014 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 6 4 4 7 6 6 8 7 7 11 1 1 15 6 6 13 8 8 13 7 7 18 10 10 11 8 8 21 9 9 19 9 9 20 19 19 20 12 12 21 15 15 17 16 16 17 14 14 18 17 17 17 35 35 36 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 4 9 4 9 9 6 24 24 7 10 10 8 12 12 11 14 14 15 16 16 13 25 25 13 23 23 18 26 26 11 27 27 21 28 28 19 29 29 20 30 30 20 22 22 21 33 33 17 31 31 17 32 32 18 34 34 35 36 37 36 37 37 121.5383 101.3205 110.224 108.5141 110.0774 103.278 126.8977 117.3056 115.7079 118.8996 121.1344 119.9544 118.9885 122.3667 118.6448 119.2777 119.1619 121.5603 119.8208 120.5591 119.6164 120.4503 121.4663 117.9856 120.2519 120.2776 119.4691 121.1636 119.0541 119.7822 121.0215 118.6708 120.3072 120.7073 118.8724 120.4199 120.3734 119.9828 119.6416 120.3126 120.1307 119.5557 119.4468 120.7352 119.8179 120.0239 121.0006 118.9755 120.0924 119.8413 120.0661 120.1547 119.9321 119.9131 120.2975 120.8114 118.891 113.2274 111.3665 111.4199 106.848 106.8598 106.7519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 5 5 23 23 11 11 28 28 -1 -2 180.4403 estimate D2E/DX2|estimate D2E/DX2 180.1974 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 3 3 9 9 2 2 3 3 4 4 1 1 24 24 4 4 10 10 4 4 7 7 6 6 12 12 6 6 8 8 7 7 14 14 7 7 11 11 1 1 16 16 1 1 15 15 6 6 25 25 8 8 23 23 7 7 26 26 8 8 28 28 9 9 29 29 9 9 30 30 20 20 22 22 19 19 22 22 19 19 19 20 20 20 12 12 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 6 24 6 24 6 24 15 16 15 16 15 16 7 10 7 10 8 12 8 12 13 25 13 25 11 14 11 14 18 26 18 26 13 23 13 23 21 28 21 28 19 29 19 29 20 30 20 30 11 27 11 27 10 27 10 27 21 33 21 33 18 34 18 34 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 35 36 37 35 36 37 14 34 14 34 -168.5162 7.8923 -39.4955 136.9129 77.3119 -106.2796 -15.5816 163.728 -152.3135 26.996 91.9888 -88.7016 -167.7827 10.9803 15.7592 -165.4778 176.4699 -3.5555 -2.308 177.6665 -176.4402 7.2288 2.3099 -174.0211 0.4654 -179.6279 -179.5101 0.3966 179.7449 -0.4133 -0.2804 179.5613 1.3916 -179.0558 -178.5128 1.0398 -0.2635 179.9539 179.641 -0.1416 179.9435 0.4922 0.6274 -178.8239 -179.977 -0.3558 -0.666 178.9551 -0.4293 179.8054 176.027 -3.7382 -1.4487 178.3127 178.9951 -1.2435 0.0189 179.9021 -179.8217 0.0615 0.0 -179.8783 179.7793 -0.099 -0.1566 -179.9807 179.2967 -0.5275 0.2341 -179.8399 -179.3892 0.5368 -0.277 179.5468 179.8757 -0.3005 0.2384 -179.6877 -179.9129 0.1611 -0.9159 119.52 -121.4061 179.2373 -60.3268 58.7471 0.1243 -179.9951 -179.7613 0.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74444 LenC2= 12480 LenP2D= 39193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.39D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00231 0.00685 0.00931 0.01444 0.01559 0.01607 0.01670 0.01707 0.01826 0.01850 0.01869 0.01939 0.01960 0.01987 0.02018 0.02069 0.02077 0.02082 0.02102 0.02106 0.02111 0.02124 0.02130 0.02131 0.02152 0.02177 0.02216 0.02272 0.07180 0.07309 0.07844 0.09511 0.10002 0.10156 0.12900 0.13676 0.14914 0.15059 0.15871 0.15924 0.15986 0.15998 0.15999 0.16000 0.16002 0.16009 0.16015 0.16028 0.16104 0.16140 0.17810 0.20646 0.21952 0.22007 0.22300 0.22492 0.22677 0.23119 0.24467 0.24553 0.24916 0.24951 0.25009 0.25360 0.25620 0.30980 0.32028 0.33437 0.33524 0.33613 0.33867 0.34033 0.34113 0.34312 0.34409 0.34648 0.34677 0.34782 0.34898 0.34932 0.34985 0.37228 0.38645 0.39226 0.40259 0.41098 0.41481 0.41641 0.41826 0.42011 0.42964 0.43953 0.44887 0.45020 0.45172 0.45770 0.46634 0.47325 0.48306 0.48790 0.49878 0.51052 0.96560 1.26293 RFO step: Lambda=-4.39952818D-08. 1 2 0.00064278 0.00000050 0.00000136 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.06986 3.07039 3.46403 3.55806 2.65612 1.93791 2.26318 2.74867 2.65993 2.73308 2.70798 2.73536 2.70702 2.65145 2.65295 2.67677 2.06601 2.65644 2.71259 2.64063 2.06953 2.06785 2.63905 2.07030 2.66927 2.06833 2.66625 2.06805 2.68400 2.68564 2.86668 2.69774 2.06935 2.07017 2.07107 2.06925 2.08354 2.08958 2.08959 2.12673 1.74565 1.92685 1.95521 1.88327 1.79672 2.21604 1.89266 2.13051 2.05856 2.13022 2.09420 2.07701 2.13365 2.07252 2.08353 2.07624 2.12335 2.05544 2.06626 2.16070 2.10391 2.09272 2.08483 2.08992 2.10072 2.09254 2.11277 2.09554 2.07441 2.11693 2.08115 2.08467 2.11170 2.07155 2.09994 2.05004 2.11206 2.12094 2.05034 2.10637 2.12625 2.07264 2.11053 2.09997 2.09630 2.09526 2.09159 2.11602 2.08083 2.08633 2.11635 2.08035 2.08647 2.09640 2.09555 2.09118 1.95006 1.93908 1.93874 1.88243 1.88209 1.86811 3.13893 3.14355 -3.06196 -0.23302 -0.78415 2.04480 1.23474 -2.21949 -0.51115 2.58947 -2.87408 0.22654 1.33921 -1.84336 -2.90246 0.21723 0.59065 -2.57285 -3.13035 0.01020 0.03268 -3.10996 -3.11771 0.08733 0.00154 -3.07660 -0.04267 3.11173 3.09993 -0.02885 -3.11297 0.06204 0.02758 -3.08060 0.01908 -3.12727 -3.13568 0.00116 0.00845 -3.13499 -3.12003 0.01971 3.12077 -0.00296 0.02255 -3.10118 -3.12144 -0.00240 -0.02347 3.09556 -0.02631 -3.13633 3.05212 -0.05790 0.01570 3.12566 -3.12116 -0.01120 -0.00533 -3.13655 3.10325 -0.02798 0.01410 -3.13935 -3.12561 0.00412 -0.00483 3.14096 3.11881 -0.01859 0.00668 -3.13960 -3.11208 0.02482 -0.01046 3.12693 3.13981 -0.00599 0.00950 -3.12739 -3.14071 0.00559 -0.00318 2.10000 -2.10570 -3.13597 -1.03279 1.04470 -0.01587 3.13755 3.11537 -0.01439 0.00009 0.00000 -0.00001 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 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0.00006 -0.00007 0.00001 0.00003 -0.00004 0.00009 -0.00006 -0.00004 0.00009 -0.00008 -0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00010 0.00008 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00006 0.00008 -0.00003 0.00002 -0.00007 0.00007 0.00000 0.00002 0.00004 -0.00001 0.00026 -0.00016 0.00016 -0.00026 0.00023 -0.00019 -0.00034 -0.00041 -0.00017 -0.00024 -0.00023 -0.00030 -0.00035 -0.00051 0.00007 -0.00009 -0.00007 -0.00012 0.00008 0.00003 0.00010 -0.00001 -0.00006 -0.00017 -0.00003 0.00003 0.00002 0.00008 -0.00002 -0.00011 -0.00007 -0.00015 -0.00004 0.00006 -0.00010 0.00000 -0.00003 -0.00003 0.00003 0.00004 -0.00012 -0.00007 -0.00005 0.00000 0.00006 0.00010 -0.00001 0.00003 -0.00001 -0.00003 0.00010 0.00007 0.00006 0.00008 -0.00004 -0.00001 0.00001 0.00001 0.00009 0.00010 -0.00003 -0.00002 -0.00003 -0.00002 0.00008 0.00005 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00020 -0.00017 -0.00001 0.00002 0.00014 0.00017 0.00233 0.00241 0.00240 0.00218 0.00226 0.00225 0.00004 0.00003 0.00004 0.00003 3.07020 3.07047 3.46364 3.55738 2.65623 1.93793 2.26321 2.74861 2.65993 2.73318 2.70792 2.73535 2.70697 2.65151 2.65302 2.67674 2.06602 2.65647 2.71261 2.64069 2.06954 2.06785 2.63911 2.07030 2.66923 2.06833 2.66621 2.06806 2.68402 2.68563 2.86671 2.69769 2.06935 2.07017 2.07107 2.06925 2.08353 2.08956 2.08960 2.12659 1.74573 1.92685 1.95524 1.88330 1.79676 2.21608 1.89270 2.13032 2.05841 2.13029 2.09428 2.07698 2.13371 2.07250 2.08349 2.07624 2.12338 2.05557 2.06629 2.16054 2.10386 2.09266 2.08494 2.08995 2.10073 2.09250 2.11277 2.09560 2.07434 2.11694 2.08122 2.08461 2.11171 2.07158 2.09990 2.05014 2.11200 2.12090 2.05043 2.10629 2.12624 2.07262 2.11052 2.10001 2.09632 2.09515 2.09167 2.11602 2.08082 2.08634 2.11636 2.08033 2.08649 2.09638 2.09549 2.09125 1.95003 1.93909 1.93867 1.88250 1.88209 1.86813 3.13898 3.14354 -3.06170 -0.23317 -0.78399 2.04454 1.23497 -2.21968 -0.51149 2.58907 -2.87425 0.22630 1.33897 -1.84366 -2.90282 0.21672 0.59072 -2.57294 -3.13042 0.01008 0.03276 -3.10993 -3.11761 0.08732 0.00148 -3.07677 -0.04270 3.11176 3.09995 -0.02877 -3.11299 0.06193 0.02751 -3.08075 0.01904 -3.12721 -3.13578 0.00115 0.00841 -3.13502 -3.12000 0.01975 3.12065 -0.00304 0.02250 -3.10118 -3.12138 -0.00230 -0.02348 3.09560 -0.02631 -3.13636 3.05222 -0.05783 0.01576 3.12574 -3.12120 -0.01121 -0.00532 -3.13654 3.10334 -0.02788 0.01407 -3.13937 -3.12565 0.00410 -0.00475 3.14100 3.11884 -0.01859 0.00672 -3.13959 -3.11208 0.02480 -0.01051 3.12691 3.13960 -0.00616 0.00949 -3.12737 -3.14057 0.00575 -0.00085 2.10241 -2.10330 -3.13379 -1.03053 1.04695 -0.01583 3.13758 3.11541 -0.01436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000010 0.004058 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138044e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 22 22 22 2 3 4 9 6 24 23 7 10 8 12 11 14 15 16 13 25 13 23 18 26 27 21 28 19 29 20 30 19 20 22 21 33 31 32 34 35 36 37 1.6245 1.6248 1.8331 1.8828 1.4056 1.0255 1.1976 1.4545 1.4076 1.4463 1.433 1.4475 1.4325 1.4031 1.4039 1.4165 1.0933 1.4057 1.4354 1.3974 1.0951 1.0943 1.3965 1.0956 1.4125 1.0945 1.4109 1.0944 1.4203 1.4212 1.517 1.4276 1.0951 1.0955 1.096 1.095 1.1026 1.1058 1.1058 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 6 4 4 7 6 6 8 7 7 11 1 1 15 6 6 13 8 8 13 7 7 18 10 10 11 8 8 21 9 9 19 9 9 20 19 19 20 12 12 21 15 15 17 16 16 17 14 14 18 17 17 17 35 35 36 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 4 9 4 9 9 6 24 24 7 10 10 8 12 12 11 14 14 15 16 16 13 25 25 13 23 23 18 26 26 11 27 27 21 28 28 19 29 29 20 30 30 20 22 22 21 33 33 17 31 31 17 32 32 18 34 34 35 36 37 36 37 37 121.8528 100.0186 110.4006 112.0256 107.9036 102.9445 126.9699 108.4414 122.069 117.947 122.0525 119.9886 119.0041 122.249 118.7468 119.3773 118.9598 121.6588 117.7679 118.3878 123.7992 120.545 119.9043 119.4518 119.7433 120.3622 119.8939 121.0526 120.0655 118.8548 121.2912 119.2413 119.4431 120.9914 118.6909 120.3177 117.4589 121.012 121.5209 117.4758 120.6862 121.8249 118.7538 120.9247 120.3197 120.109 120.0493 119.839 121.239 119.2225 119.5381 121.2581 119.1953 119.546 120.1146 120.0662 119.8157 111.7304 111.101 111.0815 107.8552 107.8357 107.0346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 5 23 11 28 -1 179.8476 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 3 3 9 9 2 2 3 3 4 4 1 1 24 24 4 4 10 10 4 4 7 7 6 6 12 12 6 6 8 8 7 7 14 14 7 7 11 11 1 1 16 16 1 1 15 15 6 6 25 25 8 8 23 23 7 7 26 26 8 8 28 28 9 9 29 29 9 9 30 30 20 20 22 22 19 19 22 22 19 19 19 20 20 20 12 12 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 6 24 6 24 6 24 15 16 15 16 15 16 7 10 7 10 8 12 8 12 13 25 13 25 11 14 11 14 18 26 18 26 13 23 13 23 21 28 21 28 19 29 19 29 20 30 20 30 11 27 11 27 10 27 10 27 21 33 21 33 18 34 18 34 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 35 36 37 35 36 37 14 34 14 -175.4375 -13.3508 -44.9284 117.1583 70.7456 -127.1677 -29.2867 148.3658 -164.6728 12.9797 76.7309 -105.6166 -166.2989 12.4461 33.8416 -147.4134 -179.3556 0.5843 1.8725 -178.1875 -178.6317 5.0039 0.0883 -176.2761 -2.445 178.2889 177.6129 -1.6532 -178.3598 3.5547 1.5803 -176.5052 1.093 -179.1793 -179.6614 0.0663 0.484 -179.6219 -178.7647 1.1294 178.8069 -0.1699 1.2922 -177.6845 -178.8452 -0.1375 -1.3449 177.3627 -1.5073 -179.6984 174.8735 -3.3176 0.8996 179.0871 -178.8294 -0.6419 -0.3053 -179.7112 177.8029 -1.603 0.8079 -179.8718 -179.0845 0.2359 -0.2766 179.9636 178.6946 -1.0652 0.383 -179.8857 -178.309 1.4223 -0.5993 179.1598 179.8976 -0.3433 0.5443 -179.1861 -179.9495 0.3201 -0.1825 120.3211 -120.6477 -179.6778 -59.1743 59.857 -0.9095 179.7684 178.4977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 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5.955476 2.070325 4.885677 0.000000 5.280576 6.810364 4.817420 4.629674 3.519043 3.435936 3.948967 3.459396 5.448660 2.172130 2.164654 5.381332 1.094257 4.674653 6.524553 4.993649 6.782181 6.201436 7.109688 5.754672 5.905037 7.828606 2.674999 5.483828 2.489194 6.018267 0.000000 7.567382 8.524379 7.992312 5.899024 2.987528 4.677531 3.467861 2.181548 7.847176 4.922560 2.731745 3.924843 4.129217 1.095556 8.241753 8.090458 9.052530 3.444041 8.833278 8.692403 2.166836 9.972420 2.559219 6.149110 5.994309 5.019037 4.833384 0.000000 2.935881 2.776564 4.441011 3.435313 9.417846 4.447633 5.166708 6.414389 2.179229 5.190518 6.935432 5.082537 6.391302 7.367864 1.094512 3.461087 3.466461 6.235810 2.193105 3.930946 7.299958 4.747445 8.277591 3.621332 5.138713 4.360864 7.109528 8.339211 0.000000 2.945715 4.381804 2.598306 3.970978 7.684918 4.097395 5.411761 6.061362 2.176378 3.460310 5.606208 6.375127 4.379374 7.438383 3.458450 1.094363 3.467983 7.667114 3.930629 2.194713 8.137841 4.742304 6.690609 4.902819 2.672739 6.276002 4.423982 8.077120 4.350496 0.000000 4.993333 5.177639 6.209559 5.502486 10.158782 6.121610 6.705466 7.661415 3.402238 6.572776 8.007425 6.735059 7.497166 8.520064 2.169372 3.932284 2.179800 7.688570 1.095485 3.438969 8.541006 2.762032 9.149676 5.901465 6.522155 6.230511 8.051015 9.345232 2.519725 5.025974 0.000000 5.001520 6.190864 5.062949 5.851550 8.573233 5.870745 6.893099 7.364779 3.402176 5.313154 6.885319 7.753539 5.875466 8.576606 3.932733 2.168033 2.181059 8.884587 3.439330 1.095961 9.262528 2.750582 7.740138 6.763446 4.826065 7.690583 5.817039 9.107368 5.026803 2.522853 4.346107 0.000000 6.650279 6.768607 7.764012 4.921584 7.109156 4.690117 3.455637 3.945378 7.155136 5.918817 5.392343 2.164304 6.201706 3.435311 6.985576 8.089740 8.670764 1.095051 7.801036 8.790203 2.189246 9.732919 6.251028 4.486018 6.848229 2.474380 7.278161 4.344467 6.506488 8.461243 7.968780 9.626655 0.000000 8.012734 8.540795 8.820180 6.202640 5.484889 5.401655 3.947659 3.454058 8.388374 6.209798 4.675944 3.435940 5.905169 2.163692 8.444164 8.996483 9.665913 2.188949 9.101638 9.608420 1.094998 10.603348 4.964139 6.080107 7.284825 4.330514 6.830031 2.498156 8.234063 9.206538 9.382479 10.241260 2.516925 0.000000 6.685348 7.207199 7.548172 7.271158 10.653161 7.586259 8.184932 8.846389 4.834468 7.674620 8.896032 8.466954 8.328283 9.706591 4.072613 4.647726 2.180681 9.347073 2.662202 3.471385 9.943087 1.102559 9.806002 7.872603 7.549754 8.176897 8.636730 10.348911 4.772410 5.623401 2.406216 3.822408 9.748084 10.746408 0.000000 6.670036 7.376349 7.171439 7.555776 10.760332 7.830909 8.663125 9.270338 4.823179 7.633480 9.068643 9.183537 8.272141 10.300327 4.506867 4.201754 2.175252 10.200699 3.288433 2.863976 10.731054 1.105759 9.940433 8.283008 7.287999 8.939760 8.378379 10.893652 5.417010 4.970004 3.530180 2.796564 10.732892 11.616759 1.784927 0.000000 6.675414 7.566405 7.272320 7.143585 9.466414 7.155246 7.764974 8.182022 4.819048 6.960568 7.981399 8.310937 7.377922 9.085569 4.507130 4.204132 2.175010 9.181411 3.290098 2.868209 9.551017 1.105761 8.724475 7.914143 6.838682 8.234323 7.518506 9.587625 5.425048 4.983758 3.536043 2.807902 9.752742 10.368503 1.784706 1.778143 0.000000 0.3365890 0.1416596 0.1305755 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= 253 253 253 254 254 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74444 LenC2= 12378 LenP2D= 38654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.62D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 253 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1350.12409396916 -1350.00418520157 0.119908767589 -1350.51399017717 -0.509804975605 -1350.57037838471 -0.056388207536 -1350.73746755773 -0.167089173017 -1350.75445052518 -0.016982967456 -1350.75806183634 -0.003611311161 -1350.75857548857 -0.000513652222 -1350.75863030910 -0.000054820533 -1350.75863820526 -0.000007896165 -1350.75872640253 -0.000088197261 -1350.75872459098 0.000001811543 -1350.75872726275 -0.000002671770 -1350.75872731502 -0.000000052267 -1350.75872736646 -0.000000051441 -1350.75872737342 -0.000000006956 -1350.75872737386 -0.000000000444 -1350.75872737381 0.000000000051 -1350.75872737386 -0.000000000050 -1350.75872737 19 1.347064989474e+03 -7.060217873769e+03 2.413330717102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85865976e+00 2.09648823e+00 4.67844667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053401438 0.101798084 0.015084358 0.111823335 -0.041529074 0.138653270 -0.044030391 -0.129447667 -0.130481062 -0.042394107 0.012587534 0.025932392 -0.076583509 0.019069541 -0.039867326 0.008041879 0.001989604 0.007661742 0.012706592 -0.003449257 0.003677047 -0.011670909 0.002770694 -0.004500183 0.022544906 0.054905026 -0.031024711 0.000096913 -0.006776763 -0.014227435 -0.010353705 0.005346435 0.002723081 0.014392106 -0.008935751 -0.009518468 0.006241198 -0.005218185 -0.009378699 -0.003757857 -0.004029627 -0.016042470 0.004224999 -0.006603918 0.018975803 -0.012763647 -0.012139078 -0.008158438 0.001972191 0.004886585 -0.001414883 -0.009614784 0.007137180 0.010873820 0.000651666 0.001296580 -0.000972294 0.000348142 0.001269794 -0.000607053 -0.000147746 0.005815369 0.016247158 0.004927743 0.012418778 -0.006478799 0.068807419 -0.017129391 0.036487112 0.010309678 -0.003990359 -0.010860393 -0.000966627 0.001540323 0.003526954 0.001448141 0.001766168 0.004373225 -0.001391286 0.000231136 -0.000288303 -0.002112146 0.000227605 -0.001649434 -0.000865869 -0.001514289 -0.000633987 0.001402327 -0.000314281 0.000585712 0.002521633 0.002295378 0.001566116 -0.001274794 0.000772151 -0.003558253 0.001776106 0.000631731 0.004007498 -0.002795855 0.001479730 0.000884894 0.001692693 0.000132940 0.003048240 0.000872230 -0.000728156 -0.003235633 -0.002677226 0.001437431 -0.001410599 0.138653270 0.031134691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.83470368362 -1350.83471334347 -0.000009659841 -1350.83471146823 0.000001875231 -1350.83471348622 -0.000002017981 -1350.83471354316 -0.000000056945 -1350.83471354771 -0.000000004545 -1350.83471354941 -0.000000001701 -1350.83471354960 -0.000000000191 -1350.83471354956 0.000000000040 -1350.83471355 9 1.344989475919e+03 -6.955381468584e+03 2.362557975735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.331632 -18.787946 -18.785745 -14.060948 -14.013443 -9.985187 -9.978618 -9.955852 -9.952839 -9.952075 -9.950613 -9.947218 -9.944963 -9.944223 -9.942836 -9.942035 -9.935240 -9.929476 -9.926508 -9.925235 -9.924244 -9.923067 -9.918462 -7.921755 -5.941406 -5.940576 -5.938686 -1.002697 -0.905273 -0.875655 -0.836827 -0.824979 -0.810156 -0.769094 -0.750557 -0.725782 -0.717937 -0.697528 -0.684556 -0.677204 -0.634536 -0.602274 -0.591314 -0.583601 -0.574990 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74104 1.22736 0.97807 1.00474 1.14186 0.58500 1.79539 1.79790 1.79692 0.20989 0.20882 0.20798 0.67344 0.71270 0.71071 0.44368 0.46728 0.30757 1.13287 0.85887 0.98125 1.01509 1.08643 1.22693 0.94755 0.42546 0.49314 0.36077 1.13286 0.85887 0.98124 1.01574 1.19654 1.05426 1.01109 0.47679 0.39556 0.37954 1.15930 0.83096 0.81015 0.87165 0.92827 1.17198 0.94925 0.22574 0.50893 0.28594 1.16043 0.82963 0.95012 0.77331 1.00589 0.84557 0.85408 0.17625 0.23070 0.20847 1.17440 0.81390 0.76585 0.33581 0.81210 0.81484 0.93377 -0.08902 0.08815 -0.02538 1.17431 0.81380 0.74879 0.48294 0.89182 0.81656 0.90906 -0.11999 0.14680 -0.07267 1.17435 0.81374 0.75349 0.49183 0.89805 0.80332 0.89988 -0.17459 0.15185 -0.07073 1.17445 0.81389 0.75138 0.56878 0.85918 0.80046 0.91329 0.22191 -0.00669 -0.07845 1.17429 0.81407 0.74688 0.54698 0.91140 0.83225 0.90048 0.16111 0.22476 0.08299 1.17424 0.81395 0.74876 0.40848 0.87157 0.86430 0.90927 0.00092 0.16161 -0.23133 1.17436 0.81402 0.75051 0.54398 0.92356 0.79639 0.89840 0.17906 0.22230 0.06911 1.17440 0.81397 0.75457 0.58034 0.88959 0.77627 0.93816 0.13118 0.19580 0.18343 1.17437 0.81398 0.75315 0.56375 0.91729 0.78298 0.91550 0.17003 0.20242 0.08013 1.17439 0.81405 0.75690 0.53577 0.77998 0.87526 0.95702 0.16027 -0.01131 0.19293 1.17439 0.81403 0.75663 0.54064 0.78900 0.91962 0.90527 0.20274 0.12212 0.02211 1.17447 0.81404 0.76404 0.38811 0.76634 0.87982 0.91052 0.12417 -0.08835 -0.18626 1.17441 0.81413 0.75511 0.53667 0.89314 0.78396 0.92804 0.01159 0.19448 0.15871 1.17441 0.81405 0.75471 0.55289 0.79878 0.89441 0.91350 0.23527 0.17933 0.07466 1.17439 0.81405 0.75287 0.56057 0.79200 0.88009 0.93916 0.18712 0.03779 0.19747 1.17441 0.81412 0.75603 0.53354 0.90458 0.78394 0.91561 0.08556 0.22365 0.04872 1.17418 0.81433 0.72324 0.73583 0.92454 0.88459 0.92769 0.21832 0.16516 0.22833 1.17458 0.81358 0.78471 0.33407 0.91673 0.79876 0.81588 0.17190 0.22129 0.24770 0.48131 0.16178 0.50889 0.21866 0.51757 0.26189 0.51350 0.22768 0.51253 0.22474 0.50783 0.21140 0.50696 0.21039 0.51408 0.23790 0.51347 0.23902 0.51540 0.24968 0.51492 0.24813 0.51051 0.25893 0.50610 0.25316 0.50603 0.25247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.989647 -0.528368 -0.502494 -0.742156 -0.034459 0.375574 0.208598 0.258800 -0.018208 -0.395203 0.278232 -0.371689 -0.437715 -0.373598 -0.235234 -0.246545 0.453101 -0.250233 -0.392012 -0.335506 -0.240173 -0.796207 -0.279206 0.356905 0.272443 0.220544 0.258817 0.262729 0.280772 0.282646 0.248015 0.247515 0.234928 0.236941 0.230553 0.240746 0.241501 0.00000 1.71260616e+00 2.03466821e+00 3.87091765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3530 5.1716 0.9839 6.8310 -164.9448 -147.3096 -124.0239 21.6819 -23.4764 1.3883 -19.5187 -1.8835 21.4022 21.6819 -23.4764 1.3883 145.0730 67.2865 -25.5907 -3.9268 78.3042 43.9879 7.7928 27.0476 -25.2510 -30.7891 -8714.7940 -2040.8181 -2325.7278 145.3961 78.8739 51.5257 155.1173 508.1298 257.7395 -1548.3412 -1720.0843 -736.9324 170.1080 171.3180 0.6982 0 -1350.8347135 7.558E-9 2.126E-5 -14.5116827,-1.4003467,15.9120294,16.1199689,-17.4541662,1.0321848 C01 [X(C18H14N2O2S1)] 1.7126062 2.0346682 0.3870918 @ -0.000052412 0.000079425 -0.000099509 0.000059003 -0.000035203 0.000062781 -0.000002493 -0.000008382 0.000001492 0.000034639 -0.000011831 0.000002114 -0.000000236 0.000009222 -0.000000238 -0.000028727 -0.000001413 -0.000022373 0.000044602 0.000000457 0.000032421 -0.000039394 0.000016031 -0.000008338 -0.000025158 -0.000055046 0.000047285 -0.000017201 -0.000001485 -0.000012854 0.000000167 0.000000451 0.000014565 0.000010524 -0.000011757 -0.000034194 0.000012174 0.000005012 -0.000000431 0.000011584 -0.000008285 -0.000028152 0.000000866 0.000003648 -0.000010567 0.000006183 0.000005333 -0.000009450 -0.000001063 -0.000013090 0.000000510 -0.000037924 0.000013039 0.000004307 -0.000007207 0.000007271 0.000011415 0.000009574 -0.000003983 -0.000001028 0.000021511 -0.000000518 0.000031836 0.000013670 0.000003907 -0.000000103 -0.000001892 0.000008195 -0.000005395 -0.000017601 0.000002148 -0.000000775 0.000006474 0.000004638 0.000001528 -0.000000069 -0.000007146 0.000005157 -0.000007015 0.000008697 -0.000003163 -0.000001390 0.000005269 0.000005516 -0.000000947 -0.000003834 0.000000927 -0.000004827 0.000002155 -0.000002100 0.000003855 -0.000007042 0.000002501 0.000001334 0.000000866 0.000001212 0.000009967 -0.000006463 -0.000000102 -0.000003289 0.000001589 -0.000004015 0.000011188 -0.000006475 0.000005092 -0.000006566 -0.000001161 -0.000001486 -0.000001906 0.000005761 0.000013614 308.2697999999998 AuxInfo=1/0/N:22,21,18,14,12,19,20,13,15,16,10,23,17,11,9,8,7,6,5,4,2,3,1/E:(6,7)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:37SO1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s7;s1;s6;s8;s7;s10s11;s8;s9;s9;;s12;s15s17;s16s17;s14s18;s17;s5s11;s4;s10;s12;s13;s14;s15;s16;s19;s20;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000297973 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2697999999998 0 1 AuxInfo=1/0/N:22,21,18,14,12,19,20,13,15,16,10,23,17,11,9,8,7,6,5,4,2,3,1/E:(6,7)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:37SO1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s7;s1;s6;s8;s7;s10s11;s8;s9;s9;;s12;s15s17;s16s17;s14s18;s17;s5s11;s4;s10;s12;s13;s14;s15;s16;s19;s20;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5777.inp" -scrdir="/scratch/" chk=000297973-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 000297973 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000057 0.099094 0.028325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.9992990218 266 620 266 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:22,21,18,14,12,19,20,13,15,16,10,23,17,11,9,8,7,6,5,4,2,3,1/E:(6,7)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:37SO1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s7;s1;s6;s8;s7;s10s11;s8;s9;s9;;s12;s15s17;s16s17;s14s18;s17;s5s11;s4;s10;s12;s13;s14;s15;s16;s19;s20;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624502 0.000000 1.624780 2.839858 0.000000 1.833086 2.652417 2.869495 0.000000 8.146715 9.481255 8.049401 6.900377 0.000000 2.904273 4.021097 3.455966 1.405559 5.494939 0.000000 4.198360 5.057288 4.892570 2.451027 4.963223 1.454535 0.000000 5.394141 6.416991 5.835569 3.768828 3.587931 2.499485 1.446282 0.000000 1.882843 2.883835 2.840054 2.907161 8.257978 3.588895 4.738538 5.772933 0.000000 3.278817 4.720736 3.218489 2.461048 4.913008 1.407575 2.478629 2.859996 3.756393 0.000000 5.580730 6.860746 5.664645 4.267435 2.633066 2.862153 2.498179 1.447489 5.849324 2.459860 0.000000 4.675654 5.105446 5.677634 2.878088 6.046236 2.528556 1.433004 2.477650 5.257744 3.801451 3.799136 0.000000 4.687470 6.128709 4.511177 3.750929 3.550555 2.452401 2.854752 2.467846 4.959563 1.416487 1.405729 4.287082 0.000000 6.656511 7.521707 7.209042 4.930688 3.681670 3.804153 2.479935 1.432495 7.003895 4.292286 2.514733 2.829312 3.787350 0.000000 2.824060 3.192118 4.105068 3.521433 8.993963 4.318579 5.180142 6.289510 1.403085 4.786693 6.597920 5.374011 5.925970 7.347139 0.000000 2.833621 4.093768 3.081477 3.830403 7.999854 4.117338 5.320516 6.086200 1.403880 3.794465 5.833858 6.108068 4.772841 7.386378 2.476091 0.000000 4.678847 5.449934 5.404230 5.411100 9.216121 5.736236 6.570878 7.302260 2.796258 5.705549 7.246718 7.054036 6.488941 8.363329 2.468477 2.468076 0.000000 6.070391 6.428920 7.056943 4.275003 6.082316 3.804594 2.464125 2.850457 6.565643 4.942645 4.297563 1.397359 5.132541 2.447213 6.567053 7.378654 8.127615 0.000000 4.137195 4.572870 5.230657 4.774754 9.437712 5.348811 6.095735 7.034398 2.406573 5.659617 7.249687 6.320616 6.613103 8.022992 1.412518 2.836830 1.420314 7.391091 0.000000 4.142392 5.233375 4.481556 5.002571 8.506529 5.188006 6.212275 6.853791 2.406101 4.858619 6.569280 6.946307 5.615240 8.056817 2.836798 1.410920 1.421181 8.110467 2.445210 0.000000 6.940955 7.531333 7.729345 5.134149 5.038738 4.306734 2.852699 2.462214 7.344883 5.141091 3.791608 2.447862 4.929997 1.396527 7.472967 7.949348 8.736849 1.427585 8.187163 8.617239 0.000000 6.195811 6.919342 6.870019 6.863737 10.021154 7.090336 7.805110 8.405085 4.313218 7.003001 8.300330 8.263169 7.619880 9.367437 3.859353 3.853497 1.516982 9.221009 2.555985 2.549058 9.745167 0.000000 6.973087 8.288195 6.941705 5.702778 1.197626 4.297373 3.814849 2.501245 7.142745 3.766632 1.435444 4.978353 2.459256 2.924978 7.885699 6.974663 8.274965 5.182893 8.411347 7.573424 4.321323 9.185368 0.000000 2.366674 2.535980 3.493985 1.025495 7.490744 2.134906 2.734450 4.146805 3.622590 3.346565 4.882710 2.682257 4.552670 5.115664 3.992153 4.708726 6.126619 4.016448 5.307563 5.857438 5.068925 7.571267 6.302023 0.000000 2.866227 4.421979 2.371628 2.711119 5.711894 2.170477 3.471125 3.951211 3.393448 1.093287 3.439779 4.693474 2.173616 5.383105 4.633531 3.242879 5.456365 5.920483 5.521340 4.433281 6.209062 6.794292 4.630423 3.642719 0.000000 4.200456 4.327156 5.403635 2.550879 7.060998 2.773028 2.196658 3.474627 4.865953 4.170107 4.688281 1.095147 4.940465 3.923627 4.833988 5.913258 6.785700 2.151510 5.881375 6.784144 3.434057 8.045117 5.955476 2.070325 4.885676 0.000000 5.280576 6.810364 4.817421 4.629674 3.519043 3.435936 3.948967 3.459396 5.448660 2.172131 2.164654 5.381332 1.094257 4.674654 6.524553 4.993649 6.782181 6.201436 7.109689 5.754672 5.905038 7.828606 2.674999 5.483828 2.489194 6.018268 0.000000 7.567382 8.524379 7.992313 5.899024 2.987528 4.677532 3.467862 2.181548 7.847176 4.922560 2.731746 3.924843 4.129217 1.095557 8.241753 8.090458 9.052530 3.444041 8.833279 8.692403 2.166836 9.972420 2.559219 6.149110 5.994309 5.019037 4.833384 0.000000 2.935881 2.776565 4.441011 3.435314 9.417847 4.447633 5.166708 6.414389 2.179229 5.190518 6.935431 5.082537 6.391301 7.367864 1.094512 3.461087 3.466462 6.235810 2.193105 3.930947 7.299959 4.747445 8.277591 3.621332 5.138713 4.360864 7.109528 8.339211 0.000000 2.945716 4.381804 2.598307 3.970978 7.684918 4.097394 5.411761 6.061363 2.176378 3.460310 5.606208 6.375127 4.379373 7.438384 3.458451 1.094363 3.467983 7.667114 3.930630 2.194713 8.137842 4.742304 6.690610 4.902819 2.672739 6.276002 4.423982 8.077120 4.350496 0.000000 4.993333 5.177639 6.209559 5.502487 10.158783 6.121610 6.705465 7.661416 3.402238 6.572776 8.007425 6.735059 7.497166 8.520064 2.169372 3.932284 2.179801 7.688570 1.095484 3.438969 8.541006 2.762032 9.149677 5.901465 6.522155 6.230511 8.051016 9.345232 2.519724 5.025975 0.000000 5.001520 6.190863 5.062949 5.851550 8.573234 5.870744 6.893098 7.364779 3.402175 5.313153 6.885318 7.753538 5.875465 8.576607 3.932733 2.168033 2.181059 8.884587 3.439330 1.095960 9.262528 2.750582 7.740138 6.763445 4.826065 7.690583 5.817039 9.107368 5.026803 2.522852 4.346107 0.000000 6.650279 6.768607 7.764012 4.921584 7.109157 4.690117 3.455637 3.945378 7.155136 5.918817 5.392343 2.164305 6.201706 3.435311 6.985576 8.089740 8.670764 1.095052 7.801036 8.790203 2.189246 9.732919 6.251029 4.486018 6.848229 2.474380 7.278162 4.344467 6.506488 8.461243 7.968780 9.626655 0.000000 8.012734 8.540794 8.820179 6.202640 5.484889 5.401655 3.947659 3.454057 8.388373 6.209798 4.675944 3.435940 5.905169 2.163691 8.444163 8.996483 9.665913 2.188949 9.101638 9.608420 1.094997 10.603347 4.964139 6.080107 7.284825 4.330514 6.830031 2.498156 8.234063 9.206537 9.382479 10.241259 2.516925 0.000000 6.685348 7.207200 7.548172 7.271159 10.653161 7.586259 8.184932 8.846390 4.834468 7.674620 8.896032 8.466954 8.328283 9.706592 4.072613 4.647726 2.180681 9.347073 2.662202 3.471385 9.943088 1.102559 9.806003 7.872603 7.549754 8.176897 8.636730 10.348911 4.772410 5.623401 2.406216 3.822407 9.748084 10.746408 0.000000 6.670036 7.376349 7.171439 7.555776 10.760332 7.830909 8.663124 9.270338 4.823179 7.633480 9.068643 9.183537 8.272141 10.300328 4.506867 4.201755 2.175252 10.200698 3.288433 2.863976 10.731053 1.105759 9.940433 8.283008 7.287999 8.939760 8.378380 10.893651 5.417009 4.970004 3.530180 2.796564 10.732891 11.616758 1.784926 0.000000 6.675414 7.566405 7.272320 7.143585 9.466414 7.155245 7.764973 8.182022 4.819048 6.960567 7.981398 8.310936 7.377921 9.085570 4.507130 4.204132 2.175009 9.181410 3.290098 2.868209 9.551017 1.105761 8.724475 7.914143 6.838681 8.234323 7.518506 9.587625 5.425047 4.983757 3.536044 2.807902 9.752741 10.368502 1.784706 1.778143 0.000000 C18H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:22,21,18,14,12,19,20,13,15,16,10,23,17,11,9,8,7,6,5,4,2,3,1/E:(6,7)(9,10)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:37SO1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s7;s1;s6;s8;s7;s10s11;s8;s9;s9;;s12;s15s17;s16s17;s14s18;s17;s5s11;s4;s10;s12;s13;s14;s15;s16;s19;s20;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3365890 0.1416596 0.1305755 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74444 LenC2= 12378 LenP2D= 38654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.62D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1350.15622445769 -1349.59778963155 0.558434826148 -1350.26302017317 -0.665230541623 -1350.41061432350 -0.147594150329 -1350.74494297099 -0.334328647493 -1350.77111749471 -0.026174523718 -1350.82452829928 -0.053410804570 -1350.83279995991 -0.008271660634 -1350.83399363745 -0.001193677532 -1350.83435931783 -0.000365680387 -1350.83438861546 -0.000029297626 -1350.83439538674 -0.000006771281 -1350.83472189895 -0.000326512212 -1350.83472145594 0.000000443013 -1350.83472198011 -0.000000524169 -1350.83472295910 -0.000000978988 -1350.83472326973 -0.000000310635 -1350.83472328036 -0.000000010625 -1350.83472328223 -0.000000001871 -1350.83472328248 -0.000000000251 -1350.83472328251 -0.000000000029 -1350.83472328253 -0.000000000021 -1350.83472328 22 1.344989569652e+03 -6.955382045213e+03 2.362558453257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061432. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.92D+02 1.60D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.40D+02 4.12D+00. 111 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.57D+00 1.01D-01. 111 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.27D-03 3.73D-03. 94 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.49D-07 4.81D-05. 17 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 4.09D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.48D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 558 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.055 -21.474 240.447 -9.051 -36.287 217.265 517.141 -106.922 542.922 -33.886 -139.211 507.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3847.100S 2018-04-21T03:57:58.000+02:00 -88.33163 -18.78795 -18.78573 -14.06093 -14.01344 -9.98517 -9.97860 -9.95585 -9.95283 -9.95207 -9.95061 -9.94721 -9.94496 -9.94422 -9.94284 -9.94203 -9.93524 -9.92948 -9.92651 -9.92524 -9.92423 -9.92307 -9.91846 -7.92175 -5.94140 -5.94057 -5.93868 -1.00270 -0.90527 -0.87565 -0.83682 -0.82498 -0.81017 -0.76911 -0.75055 -0.72578 -0.71793 -0.69752 -0.68455 -0.67720 -0.63453 -0.60227 -0.59131 -0.58360 -0.57500 -0.55569 -0.52076 -0.51473 -0.50081 -0.48152 -0.46656 -0.46220 -0.45735 -0.44452 -0.42414 -0.42094 -0.41678 -0.41435 -0.40442 -0.40209 -0.39952 -0.38587 -0.38013 -0.37451 -0.36924 -0.35694 -0.35202 -0.33802 -0.33748 -0.32847 -0.32605 -0.32414 -0.29986 -0.29465 -0.28391 -0.27731 -0.27019 -0.26773 -0.26259 -0.26066 -0.25832 -0.24751 -0.24461 -0.20132 -0.10772 -0.09909 -0.09466 -0.07647 -0.06255 -0.04652 -0.03865 -0.01679 -0.01483 -0.00607 0.02250 0.04988 0.05430 0.06082 0.06885 0.08613 0.08851 0.09958 0.10356 0.11261 0.11788 0.12352 0.12843 0.13434 0.13561 0.13758 0.14731 0.15686 0.15816 0.16160 0.17445 0.18114 0.19216 0.19646 0.20413 0.21321 0.22179 0.22635 0.22955 0.23833 0.24705 0.24886 0.25702 0.25765 0.26306 0.26850 0.27528 0.28588 0.29122 0.29805 0.30734 0.31201 0.31623 0.32350 0.32596 0.32679 0.33174 0.33858 0.33905 0.34220 0.35366 0.35604 0.36231 0.36343 0.36640 0.37242 0.37647 0.38307 0.38490 0.38612 0.38919 0.39066 0.39778 0.40223 0.40599 0.42137 0.42971 0.43552 0.43809 0.45620 0.45838 0.46350 0.47903 0.48735 0.48992 0.50092 0.51198 0.51345 0.53587 0.55982 0.56204 0.57167 0.57870 0.58458 0.58865 0.59509 0.60030 0.60948 0.61448 0.62566 0.62761 0.62964 0.63941 0.64616 0.67612 0.69774 0.70342 0.71752 0.72815 0.74226 0.74364 0.76297 0.76622 0.78327 0.80723 0.82029 0.85580 0.86108 0.86794 0.87732 0.90006 0.90752 0.93240 0.94577 0.95403 0.96213 0.97249 0.97693 0.98652 0.99019 1.00668 1.01836 1.02799 1.04237 1.05912 1.07335 1.08167 1.13225 1.14570 1.15869 1.17102 1.17891 1.19887 1.23238 1.24782 1.26630 1.29818 1.33502 1.36315 1.39823 1.41887 1.42611 1.45298 1.47519 1.56929 5.04377 5.05930 5.13893 7.38171 22.23115 22.26038 22.46050 22.49751 22.53641 22.55386 22.56851 22.58255 22.58429 22.62278 22.62853 22.65398 22.66885 22.69650 22.70349 22.74436 22.74898 22.78188 31.48772 31.50166 41.42150 41.43011 191.62553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.989717 -0.528425 -0.502483 -0.742411 -0.034478 0.376407 0.208446 0.258861 -0.018106 -0.395568 0.278297 -0.371864 -0.437846 -0.373740 -0.235223 -0.246544 0.453175 -0.250193 -0.392031 -0.335689 -0.240259 -0.796200 -0.279157 0.356924 0.272476 0.220615 0.258848 0.262761 0.280783 0.282634 0.248017 0.247572 0.234917 0.236996 0.230544 0.240735 0.241491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N N C C C C C C C C C C C C C C C C C C 0.989717 -0.528425 -0.502483 -0.385487 -0.034478 0.376407 0.208446 0.258861 -0.018106 -0.123093 0.278297 -0.151249 -0.178997 -0.110978 0.045561 0.036091 0.453175 -0.015276 -0.144015 -0.088117 -0.003263 -0.083430 -0.279157 0.00000 1.67520488e+00 4.68387935e-01 2.04885480e+00 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