Gaussian 09 GINC-KIMIK2023 CBGUSER 000242766 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2697999999998 0 1 AuxInfo=1/0/N:23,20,21,22,17,18,16,14,15,12,13,11,19,9,8,6,10,7,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s7;;s3s5s9;s6;s8;s8;s9;s9;s11;s12;s13;s1s16;s17s18;s14;s15;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19611.inp" -scrdir="/scratch/" chk=000242766.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 000242766 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 2 3 4 4 4 5 5 6 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 6 19 7 10 5 6 7 10 24 11 8 12 13 10 14 15 16 25 17 26 18 27 21 28 22 29 19 30 20 31 20 32 33 34 23 35 23 36 37 1.7655 1.7485 1.2089 1.2109 1.4028 1.4164 1.4461 1.4158 1.025 1.3637 1.4943 1.4004 1.4006 1.497 1.4 1.4008 1.4461 1.0861 1.3977 1.0957 1.3976 1.0901 1.3981 1.0914 1.3973 1.091 1.3578 1.0836 1.3988 1.0898 1.3994 1.0891 1.0748 1.0897 1.3989 1.0896 1.3996 1.0893 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 10 1 1 4 2 2 4 7 7 12 10 10 14 3 3 5 6 6 16 8 8 17 8 8 18 9 9 21 9 9 22 11 11 19 12 12 20 13 13 20 1 1 16 17 17 18 14 14 23 15 15 23 21 21 22 1 4 4 4 5 5 5 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 23 23 23 19 6 7 7 10 24 24 4 11 11 4 8 8 12 13 13 14 15 15 5 9 9 16 25 25 17 26 26 18 27 27 21 28 28 22 29 29 19 30 30 20 31 31 20 32 32 16 33 33 18 34 34 23 35 35 23 36 36 22 37 37 91.9383 114.9223 119.4017 122.3059 122.9243 113.8974 123.1729 118.5896 110.7991 130.5112 118.6496 125.2392 115.927 119.647 119.4545 120.8395 119.3169 119.798 120.8544 122.2404 126.2108 111.5351 112.4266 124.9482 122.625 119.3694 120.1485 120.4785 119.3712 120.2925 120.3344 119.3618 120.2261 120.4108 119.3877 120.2438 120.3661 114.3597 120.7619 124.8783 120.1183 119.7184 120.1628 120.0994 119.857 120.0421 110.4763 120.588 128.9353 120.2019 119.9137 119.8838 120.0938 119.8329 120.0729 120.0696 119.9122 120.018 120.232 119.8913 119.8765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 19 19 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 24 24 1 1 4 4 2 2 4 4 7 7 13 13 7 7 12 12 14 14 15 15 10 10 15 15 10 10 14 14 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 35 35 15 15 36 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 6 6 19 19 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 11 16 33 10 24 10 24 1 11 1 11 2 8 2 8 3 9 3 9 16 25 16 25 12 13 12 13 17 26 17 26 18 27 18 27 3 5 3 5 21 28 21 28 22 29 22 29 19 30 19 30 20 31 20 31 20 32 20 32 23 35 23 35 23 36 23 36 1 33 1 33 18 34 18 34 17 34 17 34 22 37 22 37 21 37 21 37 176.6859 -0.0548 0.0544 179.8498 85.3077 -93.8738 -74.4573 106.3612 12.2543 -171.7544 171.3684 -12.6404 173.2035 -11.4679 14.9875 -169.6839 2.4516 -178.8206 -178.4424 0.2853 0.0411 -179.7668 -176.1939 3.9982 -95.5064 81.7257 89.5137 -93.2542 177.3283 -3.353 0.1353 179.454 -177.4179 2.0715 -0.2195 179.2698 -76.1778 105.1559 101.8254 -76.8409 178.2962 -1.2984 0.3147 -179.2798 -178.1867 1.2472 -0.2149 179.219 0.0001 -179.8953 179.8131 -0.0823 -0.0387 -179.7595 -179.3551 0.9241 0.2073 179.7534 -179.2818 0.2643 -0.1781 -179.9364 179.4157 -0.3426 -0.0219 179.7983 -179.455 0.3652 -0.0416 -179.8152 179.8489 0.0753 0.0285 -179.6716 179.748 0.0479 -0.1137 179.5865 -179.6589 0.0412 -0.055 -179.8744 179.7027 -0.1167 0.156 179.9754 -179.664 0.1554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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= 12683 LenP2D= 39932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.65D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00337 0.00445 0.01021 0.01204 0.01455 0.01567 0.01691 0.01774 0.01861 0.01936 0.02027 0.02063 0.02096 0.02098 0.02100 0.02100 0.02103 0.02105 0.02108 0.02110 0.02111 0.02115 0.02119 0.02139 0.02162 0.02213 0.02287 0.02333 0.02634 0.03034 0.04130 0.04624 0.05565 0.14180 0.15329 0.15892 0.15938 0.15973 0.15996 0.15998 0.15999 0.16002 0.16008 0.16015 0.16033 0.16079 0.16222 0.21125 0.21915 0.21979 0.22000 0.22027 0.22143 0.22403 0.23132 0.23501 0.23568 0.24221 0.24566 0.25017 0.25098 0.25956 0.26236 0.28811 0.29493 0.31900 0.33830 0.34349 0.34480 0.34650 0.34804 0.34814 0.34838 0.34853 0.34874 0.34898 0.34938 0.35140 0.35394 0.35598 0.36658 0.38843 0.41218 0.41649 0.41716 0.41768 0.42472 0.42804 0.43746 0.44530 0.44890 0.45432 0.45633 0.45743 0.45784 0.46016 0.46342 0.47439 0.48040 0.52555 0.55435 0.60813 0.83653 0.96176 RFO step: Lambda=-1.43589334D-07. 1 2 3 0.00211539 0.00000221 0.00000000 0.00000143 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.43510 3.39883 2.38781 2.38404 2.65793 2.69618 2.69592 2.65834 1.93468 2.62436 2.84046 2.68121 2.68203 2.83913 2.68038 2.68419 2.72704 2.05598 2.66807 2.06885 2.66659 2.06970 2.66396 2.06888 2.66830 2.07228 2.61323 2.06515 2.67313 2.06997 2.67380 2.07006 2.05608 2.07062 2.67518 2.06960 2.67237 2.06969 2.07025 1.56551 2.03372 2.09357 2.14611 2.13449 2.03118 2.10733 2.06119 1.94838 2.27354 2.09738 2.12619 2.05940 2.14239 2.04646 2.08815 2.05047 2.14431 2.08790 2.13114 2.15803 1.99401 1.96760 2.14262 2.17284 2.09212 2.09795 2.09234 2.09848 2.07836 2.10625 2.09732 2.06810 2.11775 2.09497 2.10672 2.08011 1.99607 2.14235 2.14476 2.10111 2.08573 2.09631 2.09492 2.09125 2.09693 1.94719 2.06932 2.26660 2.09089 2.09610 2.09607 2.09617 2.09230 2.09471 2.09645 2.09128 2.09537 2.09330 2.09564 2.09419 3.13444 0.00498 -0.00046 3.12853 1.47230 -1.51729 -1.81469 1.47890 0.02336 -3.13302 -2.96804 0.15876 -2.90274 0.21673 0.08372 -3.08000 0.02371 -3.11603 3.00681 -0.13292 -0.00817 3.11697 -3.13573 -0.01059 -2.22644 0.79526 0.93766 -2.32383 3.04219 -0.05722 0.02325 -3.07616 -3.06585 0.06118 -0.04027 3.08677 -0.48102 2.65868 2.62588 -0.51760 3.13131 -0.00504 0.02324 -3.11311 -3.12409 -0.03951 -0.01790 3.06667 0.00808 -3.13354 -3.11672 0.02485 0.00744 -3.12573 3.10698 -0.02619 0.02651 -3.12968 -3.10029 0.02670 -0.01022 3.13371 3.12598 -0.01327 -0.00045 3.12788 -3.08589 0.04244 -0.00408 -3.13126 3.13754 0.01036 -0.02132 3.13673 3.11180 -0.01334 0.00431 3.12945 -3.12263 0.00250 -0.00825 -3.13818 3.13100 0.00106 0.01357 -3.13967 -3.11472 0.01522 0.00009 -0.00001 0.00011 -0.00016 0.00000 0.00003 -0.00006 0.00004 -0.00001 -0.00005 -0.00002 -0.00004 0.00005 0.00003 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00006 -0.00006 0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00005 -0.00002 -0.00001 0.00003 -0.00037 0.00013 0.00018 -0.00022 -0.00130 -0.00073 -0.00046 0.00011 0.00281 0.00220 0.00192 0.00131 -0.00135 -0.00118 -0.00044 -0.00028 0.00050 0.00047 -0.00013 -0.00016 -0.00040 -0.00018 0.00019 0.00040 -0.00063 -0.00040 -0.00080 -0.00056 0.00020 0.00033 -0.00004 0.00009 -0.00021 -0.00020 0.00004 0.00005 0.00040 0.00043 0.00051 0.00054 0.00001 -0.00009 -0.00011 -0.00020 -0.00004 0.00004 0.00007 0.00015 0.00055 0.00024 0.00033 0.00002 0.00007 -0.00007 -0.00006 -0.00020 -0.00006 -0.00003 -0.00007 -0.00004 0.00004 -0.00003 0.00014 0.00007 0.00003 0.00003 -0.00005 -0.00005 -0.00044 0.00001 -0.00013 0.00032 -0.00009 -0.00002 0.00005 0.00012 0.00008 0.00001 0.00005 -0.00001 0.00006 0.00006 0.00013 0.00013 -0.00010 -0.00010 -0.00009 -0.00009 3.43548 3.39882 2.38791 2.38387 2.65795 2.69625 2.69580 2.65842 1.93465 2.62423 2.84034 2.68113 2.68216 2.83923 2.68026 2.68426 2.72707 2.05599 2.66809 2.06886 2.66650 2.06970 2.66401 2.06886 2.66828 2.07226 2.61319 2.06515 2.67307 2.06996 2.67384 2.07006 2.05609 2.07063 2.67511 2.06960 2.67242 2.06969 2.07025 1.56549 2.03373 2.09370 2.14609 2.13426 2.03112 2.10753 2.06105 1.94827 2.27377 2.09728 2.12625 2.05944 2.14256 2.04637 2.08810 2.05027 2.14452 2.08788 2.13105 2.15796 1.99417 1.96769 2.14266 2.17271 2.09218 2.09791 2.09232 2.09848 2.07826 2.10636 2.09735 2.06827 2.11755 2.09496 2.10677 2.08007 1.99607 2.14226 2.14485 2.10109 2.08573 2.09633 2.09494 2.09128 2.09687 1.94721 2.06920 2.26669 2.09089 2.09616 2.09601 2.09618 2.09233 2.09467 2.09647 2.09123 2.09542 2.09328 2.09563 2.09422 3.13407 0.00511 -0.00028 3.12832 1.47100 -1.51802 -1.81515 1.47901 0.02617 -3.13083 -2.96612 0.16007 -2.90409 0.21555 0.08327 -3.08027 0.02420 -3.11556 3.00669 -0.13308 -0.00856 3.11679 -3.13554 -0.01019 -2.22707 0.79486 0.93686 -2.32439 3.04239 -0.05689 0.02320 -3.07607 -3.06606 0.06098 -0.04023 3.08682 -0.48062 2.65911 2.62639 -0.51706 3.13132 -0.00513 0.02314 -3.11331 -3.12412 -0.03947 -0.01783 3.06682 0.00863 -3.13330 -3.11639 0.02486 0.00750 -3.12580 3.10692 -0.02639 0.02645 -3.12971 -3.10035 0.02666 -0.01018 3.13369 3.12612 -0.01320 -0.00042 3.12791 -3.08594 0.04238 -0.00452 -3.13124 3.13741 0.01069 -0.02140 3.13671 3.11185 -0.01322 0.00439 3.12946 -3.12258 0.00249 -0.00819 -3.13813 3.13113 0.00119 0.01348 -3.13976 -3.11482 0.01513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000022 0.008510 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.885995e-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 2 3 4 4 4 5 5 6 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 6 19 7 10 5 6 7 10 24 11 8 12 13 10 14 15 16 25 17 26 18 27 21 28 22 29 19 30 20 31 20 32 33 34 23 35 23 36 37 1.8178 1.7986 1.2636 1.2616 1.4065 1.4268 1.4266 1.4067 1.0238 1.3888 1.5031 1.4188 1.4193 1.5024 1.4184 1.4204 1.4431 1.088 1.4119 1.0948 1.4111 1.0952 1.4097 1.0948 1.412 1.0966 1.3829 1.0928 1.4146 1.0954 1.4149 1.0954 1.088 1.0957 1.4156 1.0952 1.4142 1.0952 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 6 5 5 6 4 4 10 1 1 4 2 2 4 7 7 12 10 10 14 3 3 5 6 6 16 8 8 17 8 8 18 9 9 21 9 9 22 11 11 19 12 12 20 13 13 20 1 1 16 17 17 18 14 14 23 15 15 23 21 21 22 1 4 4 4 5 5 5 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 23 23 23 19 6 7 7 10 24 24 4 11 11 4 8 8 12 13 13 14 15 15 5 9 9 16 25 25 17 26 26 18 27 27 21 28 28 22 29 29 19 30 30 20 31 31 20 32 32 16 33 33 18 34 34 23 35 35 23 36 36 22 37 37 89.6973 116.5237 119.9528 122.963 122.2971 116.378 120.7411 118.0975 111.634 130.264 120.1709 121.8219 117.9947 122.7499 117.2534 119.6422 117.4831 122.8597 119.6276 122.1053 123.6461 114.2485 112.7349 122.7632 124.4946 119.8699 120.2039 119.8821 120.234 119.0814 120.6793 120.1678 118.4935 121.3381 120.0331 120.706 119.1815 114.3663 122.7479 122.8859 120.3848 119.5035 120.11 120.03 119.8197 120.145 111.5655 118.5633 129.8664 119.7994 120.098 120.0959 120.1017 119.8799 120.0183 120.118 119.8217 120.056 119.9373 120.0712 119.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 19 19 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 24 24 1 1 4 4 2 2 4 4 7 7 13 13 7 7 12 12 14 14 15 15 10 10 15 15 10 10 14 14 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 35 35 15 15 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 6 6 19 19 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 11 16 33 10 24 10 24 1 11 1 11 2 8 2 8 3 9 3 9 16 25 16 25 12 13 12 13 17 26 17 26 18 27 18 27 3 5 3 5 21 28 21 28 22 29 22 29 19 30 19 30 20 31 20 31 20 32 20 32 23 35 23 35 23 36 23 36 1 33 1 33 18 34 18 34 17 34 17 34 22 37 22 37 21 37 21 179.5899 0.2855 -0.0263 179.2518 84.3568 -86.9344 -103.9742 84.7346 1.3385 -179.5089 -170.0563 9.0963 -166.3147 12.4178 4.7966 -176.4708 1.3583 -178.5352 172.2777 -7.6159 -0.468 178.589 -179.6638 -0.6069 -127.5654 45.5649 53.7242 -133.1455 174.3045 -3.2785 1.332 -176.2511 -175.6604 3.5054 -2.3071 176.8588 -27.5605 152.3312 150.4518 -29.6565 179.4109 -0.2888 1.3317 -178.368 -178.997 -2.264 -1.0256 175.7074 0.4631 -179.5385 -178.5747 1.4237 0.4261 -179.0914 178.017 -1.5005 1.519 -179.3177 -177.6334 1.53 -0.5855 179.5486 179.1055 -0.7604 -0.0257 179.2142 -176.8084 2.4315 -0.2338 -179.4078 179.7678 0.5938 -1.2215 179.7212 178.2931 -0.7642 0.2468 179.3041 -178.9138 0.1435 -0.4726 -179.8047 179.3931 0.061 0.7777 -179.8896 -178.4604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:23,20,21,22,17,18,16,14,15,12,13,11,19,9,8,6,10,7,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s7;;s3s5s9;s6;s8;s8;s9;s9;s11;s12;s13;s1s16;s17s18;s14;s15;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558338 0.000000 3.853328 4.172797 0.000000 2.741588 2.286635 2.828843 0.000000 2.881493 3.544190 2.302217 1.402787 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7.933015 6.239526 7.396800 2.188887 3.922895 3.449022 4.409826 7.268441 4.605236 8.081218 0.000000 5.144612 5.649842 3.992716 3.943943 2.675873 5.018156 4.447169 3.951493 2.193368 2.814044 6.354719 3.786871 4.513959 3.452313 1.096602 7.267450 4.195120 4.846223 6.884105 4.699811 3.924562 2.169385 3.436200 2.177269 6.813059 3.928346 5.099517 4.346086 0.000000 3.696699 4.865810 6.268442 4.729868 5.778000 3.383734 5.322356 6.817863 7.688175 6.439856 2.232255 7.581373 7.670829 8.320855 8.495597 1.092831 8.979507 9.056735 2.178918 9.643175 9.588919 9.745032 10.238498 6.189694 2.650589 7.232972 7.377722 7.960585 8.336517 0.000000 7.590670 5.666767 4.599375 5.229109 4.846097 6.569605 4.731111 3.439904 4.870059 4.553848 7.489273 2.171761 3.919249 5.691665 4.890756 8.778586 1.095380 3.441719 8.968242 2.180703 6.436250 5.737740 6.461748 5.293579 7.399207 2.496902 5.013561 6.011819 4.582724 9.658874 0.000000 8.428825 5.019564 7.145247 5.779042 5.877321 7.057432 4.668847 3.445119 7.101251 6.613833 7.664563 3.927400 2.174509 8.410988 6.567534 9.056664 3.442035 1.095429 9.538824 2.181438 9.154493 7.497905 8.752441 5.816744 7.274081 5.021451 2.514792 8.955341 5.602064 9.786468 4.349267 0.000000 2.507994 6.176021 5.816324 4.961809 5.405956 3.608828 6.101778 7.449120 6.668307 5.802206 3.432209 7.989206 8.453731 7.011094 7.512867 2.241654 9.371188 9.765999 1.088033 10.178899 8.084293 8.527539 8.782187 5.644325 4.417829 7.493961 8.326328 6.655230 7.618678 2.674952 9.924211 10.576961 0.000000 8.909438 6.123648 6.612367 6.298328 6.059974 7.705609 5.428102 3.929756 6.512760 6.261220 8.519142 3.444409 3.440819 7.578370 6.065771 9.907964 2.180861 2.181159 10.234495 1.095728 8.185205 6.807864 7.843909 6.193458 8.257978 4.345538 4.351916 8.098434 5.374514 10.736778 2.513586 2.514481 11.247765 0.000000 6.694616 9.273916 4.980271 7.061849 5.806636 7.521069 8.086750 7.925011 3.442851 4.670393 8.802371 7.157206 8.969633 2.173706 3.924392 9.167427 7.551367 9.273030 8.282248 8.617046 1.095186 3.442400 2.180535 5.888610 9.573730 6.521664 9.701363 2.524777 5.019593 10.194864 7.243731 10.189567 8.552517 9.107986 0.000000 6.964711 8.140010 5.807055 6.341612 4.985280 7.262709 6.936941 6.359559 3.444963 4.738433 8.635402 5.983191 6.780492 3.923508 2.175184 9.371952 6.030912 6.804684 8.747721 6.439884 3.442834 1.095234 2.179641 4.440102 9.201304 6.044519 7.378186 5.017855 2.491685 10.458932 6.102655 7.400516 9.292365 6.793862 4.348002 0.000000 7.602094 9.666474 6.185141 7.581589 6.181225 8.280434 8.428828 8.008344 3.928057 5.429145 9.658013 7.370951 8.723259 3.440386 3.440955 10.179132 7.493744 8.810127 9.341891 8.222730 2.181387 2.179157 1.095530 5.893753 10.366036 7.084299 9.411626 4.357211 4.337867 11.260567 7.283341 9.541623 9.697758 8.557831 2.512483 2.510312 0.000000 0.2529109 0.2231278 0.1299819 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= 259 259 259 260 260 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 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= 12570 LenP2D= 39338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.87D-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= 258 258 259 259 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1350.42133005424 -1349.95409425461 0.467235799637 -1350.76871120788 -0.814616953274 -1350.85490673524 -0.086195527358 -1350.94337333113 -0.088466595892 -1350.95272522635 -0.009351895214 -1350.95362628524 -0.000901058893 -1350.95370070263 -0.000074417387 -1350.95373680531 -0.000036102688 -1350.95368040066 0.000056404657 -1350.95367938406 0.000001016593 -1350.95368116680 -0.000001782741 -1350.95368128386 -0.000000117059 -1350.95368140394 -0.000000120080 -1350.95368141105 -0.000000007102 -1350.95368141148 -0.000000000433 -1350.95368141158 -0.000000000097 -1350.95368141158 -0.000000000002 -1350.95368141 18 1.346454589622e+03 -7.097497630934e+03 2.434302102421e+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. -1.52924886e+00 5.69081328e-01 1.27825006e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.032836177 0.022122144 0.009269855 0.063577173 -0.032142855 -0.015541258 0.019934089 -0.010933388 -0.064354617 -0.006767734 -0.005576967 -0.014590197 -0.003444934 -0.002172071 0.010508726 -0.006299131 -0.011187223 0.004297504 -0.048028031 0.036387601 0.019636243 0.004968821 0.009311149 -0.001027628 0.008583852 -0.003002708 -0.003355226 -0.010588559 0.009099092 0.063607601 0.027520307 -0.003254696 -0.005605729 0.001703117 0.003218463 -0.011719810 0.004339345 -0.000478070 0.006802134 0.004590526 0.007036647 -0.004217283 0.001261632 -0.008910309 0.003205033 0.013524721 -0.023897010 -0.005531062 -0.005497395 -0.001269789 -0.009000036 -0.002350349 -0.005287482 0.009073300 0.004290577 0.011560035 0.000330216 -0.009884859 -0.006728374 0.000808164 -0.000741671 0.010552878 -0.002007951 -0.008164237 -0.005355539 0.003946421 -0.010552308 0.004012223 0.003212282 -0.006250572 0.001733827 -0.003841018 -0.001478314 -0.001415458 0.000931828 0.000111828 -0.001107813 0.001159528 0.002432069 0.000373574 0.002902946 0.002241384 0.001027888 -0.000985042 0.000804294 -0.003382058 0.000214860 0.006089360 0.002688932 -0.001335037 -0.002133234 -0.000341296 -0.003012351 -0.001025291 -0.002174661 0.003685202 0.000584191 0.009031153 0.000212445 -0.003409585 -0.002498410 0.000281060 -0.000687697 0.003817555 -0.000401424 -0.003028073 -0.002397471 0.001496095 -0.003389138 0.001540485 0.000944224 0.064354617 0.014669113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.97591899093 -1350.97596268392 -0.000043692991 -1350.97596258179 0.000000102127 -1350.97596291768 -0.000000335882 -1350.97596307469 -0.000000157016 -1350.97596309492 -0.000000020225 -1350.97596309611 -0.000000001189 -1350.97596309620 -0.000000000089 -1350.97596309622 -0.000000000021 -1350.97596310 9 1.345240818164e+03 -7.020763886356e+03 2.396693834591e+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 -88.121433 -18.755957 -18.754458 -14.098973 -14.081060 -10.025811 -10.020111 -9.973344 -9.940435 -9.934020 -9.931012 -9.929665 -9.929040 -9.927122 -9.926641 -9.926124 -9.918686 -9.918649 -9.917217 -9.916630 -9.916150 -9.910634 -9.903167 -7.722928 -5.745220 -5.740189 -5.733977 -0.995300 -0.964925 -0.931449 -0.817758 -0.800730 -0.789243 -0.780774 -0.707957 -0.705210 -0.697109 -0.685727 -0.674149 -0.661127 -0.615625 -0.593096 -0.570680 -0.560337 -0.557240 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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 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 0.74106 1.22732 0.97817 1.00682 1.09740 0.82849 1.79683 1.79151 1.80695 0.21027 0.21154 0.20950 0.68905 0.61590 0.80865 0.49460 0.37883 0.85657 1.13253 0.85916 0.97419 0.87146 1.08632 1.27231 1.01512 0.24061 0.40876 0.37655 1.13253 0.85914 0.97470 0.86706 1.24683 1.07389 1.05373 0.39494 0.38795 0.23281 1.15920 0.83102 0.82166 0.72511 0.87599 0.96606 1.21763 0.07050 0.04429 0.39284 1.15916 0.83112 0.81858 0.75435 0.92511 1.16754 0.99813 0.19110 0.40767 0.18962 1.17440 0.81416 0.75565 0.49093 0.89487 0.79154 0.87554 -0.00250 -0.02686 0.27820 1.17454 0.81388 0.79163 0.28823 0.90533 0.83158 0.74692 0.05939 0.10155 0.18934 1.17434 0.81392 0.75338 0.44112 0.86377 0.87310 0.87238 -0.02148 -0.01520 -0.03113 1.17434 0.81392 0.75363 0.45844 0.87060 0.86367 0.87596 -0.03839 -0.01150 -0.07640 1.17455 0.81393 0.79385 0.25920 0.87767 0.76125 0.84472 0.07146 0.17118 0.04371 1.17435 0.81418 0.75181 0.51182 0.87350 0.95277 0.80277 0.02426 0.10921 0.22429 1.17439 0.81396 0.75490 0.56388 0.85525 0.88846 0.86622 0.07241 0.17576 0.17829 1.17440 0.81401 0.75418 0.56183 0.89199 0.85163 0.86106 0.15687 0.09385 0.21894 1.17440 0.81401 0.75579 0.56480 0.88922 0.83834 0.87707 0.10757 0.14420 0.19438 1.17439 0.81402 0.75163 0.56738 0.89030 0.86739 0.85367 0.10117 0.20224 0.15129 1.17442 0.81420 0.75854 0.46875 0.93821 0.88369 0.78685 0.11516 -0.04935 0.23471 1.17441 0.81414 0.75532 0.52651 0.87845 0.85991 0.86678 0.16240 0.04665 0.15999 1.17441 0.81415 0.75553 0.52452 0.86766 0.87734 0.86059 0.04149 0.17093 0.13875 1.17442 0.81420 0.75490 0.63787 0.79288 0.96179 0.84346 0.04276 0.17338 0.30807 1.17444 0.81416 0.75751 0.53223 0.88080 0.87065 0.84562 0.14567 0.13577 0.07229 1.17442 0.81414 0.75655 0.52865 0.88223 0.85909 0.86357 0.04767 0.19176 0.10226 1.17441 0.81413 0.75589 0.52377 0.88562 0.84703 0.87197 0.07592 0.10386 0.18034 1.17444 0.81415 0.75918 0.52878 0.90123 0.84019 0.85333 0.16708 0.11202 0.07352 0.48852 0.17601 0.50340 0.18562 0.51235 0.20029 0.51309 0.22712 0.51046 0.21482 0.51559 0.24617 0.51104 0.24372 0.51516 0.24797 0.51543 0.25223 0.50686 0.22923 0.51548 0.25171 0.51486 0.24872 0.51512 0.25064 0.51499 0.24881 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 0.250567 -0.237003 -0.223578 -0.104293 -0.442388 -0.045913 0.097616 0.275799 0.315737 0.188498 -0.238949 -0.343505 -0.378764 -0.359766 -0.373462 -0.125175 -0.244559 -0.225371 -0.503744 -0.229146 -0.220316 -0.232940 -0.223932 0.335470 0.310975 0.287357 0.259785 0.274721 0.238235 0.245240 0.236870 0.232342 0.263905 0.232815 0.236416 0.234245 0.236209 0.00000 -1.79775301e+00 5.03159432e-01 1.25752882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5694 1.2789 3.1963 5.7212 -126.1344 -128.0458 -141.3203 6.1156 -1.1919 -2.4203 5.6991 3.7877 -9.4868 6.1156 -1.1919 -2.4203 -65.6218 -53.9111 -9.3876 -57.6018 52.7346 -5.0252 -34.4067 -36.1413 1.0703 2.4928 -5051.3388 -4602.5175 -659.3843 -38.6925 -196.8678 128.2432 -134.8482 -79.5928 18.1728 -1517.1391 -1065.2163 -915.4199 35.0450 55.2623 -52.9912 0 -1350.9759631 8.663E-9 4.324E-5 4.2371067,2.8160781,-7.0531848,4.5468165,-0.8861221,-1.7994339 C01 [X(C18H14N2O2S1)] -1.797753 0.5031594 1.2575288 @ -0.000023428 0.000095221 0.000011077 0.000104261 -0.000031206 -0.000004592 -0.000043137 -0.000002681 0.000152561 -0.000020030 -0.000043261 0.000032703 -0.000030228 -0.000028630 0.000016778 0.000110872 -0.000121701 -0.000046330 -0.000117577 0.000064346 0.000025698 -0.000002442 0.000073246 -0.000083998 -0.000040268 0.000023226 -0.000015603 0.000070157 0.000024171 -0.000209262 -0.000058549 0.000029314 0.000032726 0.000022608 -0.000011995 0.000039184 -0.000040427 -0.000068401 0.000038350 0.000070697 -0.000072615 0.000019184 -0.000036002 0.000005022 0.000015737 0.000004469 0.000036279 -0.000015103 -0.000007083 -0.000027820 0.000008411 0.000042216 0.000024351 0.000012274 0.000015266 -0.000040404 0.000022364 -0.000020318 0.000026043 -0.000031667 -0.000028013 0.000006545 0.000013813 0.000024529 -0.000015865 -0.000001574 0.000001731 0.000033589 -0.000036766 0.000021329 -0.000001865 -0.000002222 0.000007919 -0.000003960 0.000001592 0.000002600 0.000011266 0.000004139 0.000001665 0.000005575 0.000000701 -0.000012425 0.000020311 -0.000002184 -0.000006411 0.000002593 0.000000757 -0.000000318 -0.000016986 0.000004360 0.000001481 0.000005911 0.000000051 -0.000007675 -0.000003173 -0.000003103 -0.000010128 0.000004946 0.000009175 0.000000244 -0.000003666 0.000004586 0.000000596 0.000002053 -0.000002529 0.000003297 -0.000000765 -0.000002172 -0.000001479 0.000000985 -0.000009116 308.2697999999998 AuxInfo=1/0/N:23,20,21,22,17,18,16,14,15,12,13,11,19,9,8,6,10,7,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s7;;s3s5s9;s6;s8;s8;s9;s9;s11;s12;s13;s1s16;s17s18;s14;s15;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242766 EM64L-G09RevD.01 16-Jan-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:23,20,21,22,17,18,16,14,15,12,13,11,19,9,8,6,10,7,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s7;;s3s5s9;s6;s8;s8;s9;s9;s11;s12;s13;s1s16;s17s18;s14;s15;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6307.inp" -scrdir="/scratch/" chk=000242766-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 000242766 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| 0.000231 0.000056 0.075869 0.028452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.8532726398 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:23,20,21,22,17,18,16,14,15,12,13,11,19,9,8,6,10,7,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s7;;s3s5s9;s6;s8;s8;s9;s9;s11;s12;s13;s1s16;s17s18;s14;s15;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632811 0.000000 3.675807 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6.620565 4.270683 5.410558 2.453857 0.000000 2.641138 4.267810 5.292856 3.752812 4.720570 2.357998 4.514742 5.988862 6.608136 5.385051 1.443086 6.707308 6.912553 7.269084 7.406505 0.000000 7.046154 4.749073 4.477704 4.507688 4.262998 5.892228 3.846086 2.449865 4.771365 4.284162 6.771655 1.411882 2.824098 5.808498 4.709468 8.112882 0.000000 7.565182 4.318658 6.073868 4.872058 4.941698 6.202430 3.802963 2.454056 6.151278 5.596983 6.881117 2.831994 1.411099 7.440893 5.748085 8.283355 2.447915 0.000000 1.798582 5.092985 5.051945 3.936718 4.522115 2.550426 5.029097 6.399773 6.042952 5.031582 2.375169 6.983997 7.402361 6.547749 6.870963 1.382861 8.376170 8.724756 0.000000 7.868981 5.056502 5.724061 5.221529 5.064467 6.622073 4.332795 2.834030 5.773651 5.364041 7.424706 2.452501 2.447769 6.919610 5.429701 8.814336 1.414559 1.414914 9.157428 0.000000 6.032441 8.358690 4.308263 6.167168 4.856542 6.732652 7.149797 6.944849 2.451284 3.803150 8.060787 6.239476 7.942238 1.409710 2.829210 8.530850 6.649586 8.253910 7.713868 7.660182 0.000000 6.198682 7.664871 4.858065 5.708720 4.311180 6.569093 6.434070 5.971729 2.453358 3.850860 7.956619 5.503151 6.609564 2.828427 1.412004 8.652352 5.713685 6.769035 7.994379 6.346384 2.449906 0.000000 6.610366 8.605674 5.112856 6.505505 5.110319 7.217173 7.369087 6.998638 2.832528 4.333737 8.595008 6.378358 7.786231 2.448084 2.448981 9.154249 6.613056 7.963302 8.367907 7.412249 1.415645 1.414157 0.000000 3.194527 4.040020 3.246961 2.075080 1.023786 2.930577 2.963916 3.239944 2.597864 2.121171 4.252562 3.626521 4.069426 3.912625 2.612273 5.130465 4.651507 4.994071 4.828170 5.243160 4.878254 3.918216 4.881608 0.000000 3.713955 2.266953 5.002285 2.904882 4.268942 2.178913 2.936087 4.401887 6.533013 5.125330 1.087979 5.287926 5.182286 7.463441 7.189262 2.246000 6.627817 6.548548 3.400721 7.174602 8.797127 8.569280 9.289231 4.796607 0.000000 5.263563 3.839151 2.447425 2.986485 2.848634 4.197947 2.801551 2.185072 3.591925 2.610987 5.113214 1.094790 3.447200 4.527753 4.143812 6.342699 2.175357 3.926166 6.533264 3.442284 5.688989 5.387927 6.056425 3.626982 5.142975 0.000000 6.405443 2.756847 5.982878 3.854967 4.377259 4.909533 2.667900 2.173692 6.302134 5.460154 5.341916 3.440076 1.095238 7.678937 6.048414 6.700584 3.918709 2.183543 7.282088 3.444619 8.658203 7.254679 8.476202 4.361727 4.929389 4.344842 0.000000 4.729874 7.154442 2.607311 4.984015 3.969054 5.344056 6.054839 6.137677 2.166116 2.659980 6.538400 5.435396 7.385268 1.094802 3.436596 6.959226 6.172504 7.933015 6.239526 7.396800 2.188887 3.922895 3.449023 4.409826 7.268441 4.605235 8.081218 0.000000 5.144613 5.649843 3.992716 3.943943 2.675874 5.018156 4.447169 3.951493 2.193368 2.814044 6.354719 3.786871 4.513959 3.452313 1.096602 7.267450 4.195120 4.846223 6.884105 4.699811 3.924562 2.169384 3.436200 2.177270 6.813060 3.928347 5.099517 4.346086 0.000000 3.696698 4.865810 6.268442 4.729868 5.778000 3.383734 5.322357 6.817864 7.688176 6.439856 2.232256 7.581374 7.670829 8.320855 8.495598 1.092831 8.979507 9.056735 2.178918 9.643176 9.588919 9.745032 10.238498 6.189694 2.650589 7.232972 7.377723 7.960585 8.336518 0.000000 7.590671 5.666767 4.599374 5.229109 4.846096 6.569605 4.731111 3.439904 4.870059 4.553849 7.489272 2.171761 3.919248 5.691665 4.890756 8.778586 1.095380 3.441719 8.968241 2.180702 6.436250 5.737740 6.461747 5.293578 7.399207 2.496902 5.013561 6.011818 4.582724 9.658875 0.000000 8.428826 5.019564 7.145247 5.779042 5.877321 7.057432 4.668847 3.445120 7.101252 6.613834 7.664563 3.927400 2.174510 8.410988 6.567535 9.056664 3.442035 1.095429 9.538823 2.181439 9.154494 7.497905 8.752441 5.816745 7.274081 5.021452 2.514792 8.955341 5.602065 9.786469 4.349267 0.000000 2.507994 6.176021 5.816324 4.961809 5.405956 3.608828 6.101778 7.449120 6.668308 5.802206 3.432209 7.989206 8.453731 7.011094 7.512868 2.241653 9.371187 9.765999 1.088033 10.178899 8.084293 8.527539 8.782188 5.644325 4.417829 7.493961 8.326328 6.655230 7.618679 2.674951 9.924211 10.576961 0.000000 8.909438 6.123647 6.612367 6.298327 6.059974 7.705609 5.428101 3.929755 6.512760 6.261220 8.519141 3.444408 3.440818 7.578370 6.065771 9.907964 2.180861 2.181159 10.234494 1.095727 8.185205 6.807864 7.843909 6.193458 8.257978 4.345537 4.351916 8.098433 5.374514 10.736778 2.513586 2.514481 11.247765 0.000000 6.694616 9.273916 4.980271 7.061849 5.806635 7.521069 8.086750 7.925011 3.442850 4.670392 8.802370 7.157206 8.969632 2.173706 3.924391 9.167426 7.551367 9.273030 8.282247 8.617046 1.095186 3.442400 2.180535 5.888610 9.573730 6.521664 9.701363 2.524777 5.019593 10.194864 7.243731 10.189567 8.552517 9.107985 0.000000 6.964711 8.140009 5.807055 6.341612 4.985280 7.262708 6.936940 6.359558 3.444962 4.738433 8.635401 5.983191 6.780492 3.923508 2.175184 9.371951 6.030911 6.804684 8.747720 6.439883 3.442834 1.095234 2.179640 4.440102 9.201304 6.044519 7.378186 5.017855 2.491684 10.458932 6.102655 7.400516 9.292365 6.793862 4.348002 0.000000 7.602094 9.666474 6.185141 7.581589 6.181225 8.280434 8.428827 8.008344 3.928056 5.429144 9.658012 7.370951 8.723258 3.440386 3.440954 10.179132 7.493744 8.810127 9.341891 8.222730 2.181387 2.179157 1.095530 5.893753 10.366037 7.084299 9.411626 4.357211 4.337867 11.260568 7.283341 9.541623 9.697758 8.557831 2.512483 2.510312 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:23,20,21,22,17,18,16,14,15,12,13,11,19,9,8,6,10,7,5,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s7;;s3s5s9;s6;s8;s8;s9;s9;s11;s12;s13;s1s16;s17s18;s14;s15;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2529109 0.2231278 0.1299819 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= 12570 LenP2D= 39338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.87D-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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1350.43433656823 -1349.55590167567 0.878434892561 -1350.45033088526 -0.894429209585 -1350.92242495167 -0.472094066409 -1350.94556551788 -0.023140566209 -1350.97166762992 -0.026102112047 -1350.97498011637 -0.003312486446 -1350.97537566476 -0.000395548392 -1350.97547217885 -0.000096514091 -1350.97548353919 -0.000011360336 -1350.97588872836 -0.000405189168 -1350.97588885180 -0.000000123441 -1350.97588971576 -0.000000863962 -1350.97589021773 -0.000000501967 -1350.97589034885 -0.000000131128 -1350.97589035694 -0.000000008085 -1350.97589035767 -0.000000000728 -1350.97589035774 -0.000000000075 -1350.97589035784 -0.000000000100 -1350.97589036 19 1.345241251690e+03 -7.020764707424e+03 2.396694292736e+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=640061404. 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= 5.84D+02 1.29D+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= 1.83D+02 3.22D+00. 111 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.31D+00 9.25D-02. 111 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 9.11D-04 2.20D-03. 98 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.80D-07 3.24D-05. 20 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.87D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.45D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 565 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.524 -14.232 261.212 6.532 -19.526 148.110 526.387 -0.472 493.403 23.339 -62.647 320.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3959.300S 2018-01-16T18:10:40.000+01:00 -88.12144 -18.75596 -18.75446 -14.09897 -14.08106 -10.02581 -10.02012 -9.97334 -9.94043 -9.93401 -9.93100 -9.92966 -9.92903 -9.92712 -9.92663 -9.92612 -9.91867 -9.91863 -9.91720 -9.91661 -9.91613 -9.91063 -9.90317 -7.72293 -5.74522 -5.74019 -5.73398 -0.99530 -0.96493 -0.93145 -0.81776 -0.80072 -0.78923 -0.78077 -0.70796 -0.70521 -0.69711 -0.68572 -0.67415 -0.66113 -0.61562 -0.59309 -0.57068 -0.56033 -0.55724 -0.55003 -0.54180 -0.50617 -0.49467 -0.48924 -0.46684 -0.45073 -0.44222 -0.42493 -0.41869 -0.40928 -0.40704 -0.39912 -0.39570 -0.38834 -0.38227 -0.37852 -0.37443 -0.36957 -0.35479 -0.34912 -0.34144 -0.33871 -0.33313 -0.32722 -0.32277 -0.32122 -0.31224 -0.30806 -0.27606 -0.26001 -0.25075 -0.24820 -0.24355 -0.23612 -0.22738 -0.22566 -0.21384 -0.18939 -0.09038 -0.08017 -0.05964 -0.04728 -0.04330 -0.01554 -0.01510 -0.00940 0.02865 0.03568 0.04873 0.07125 0.08523 0.08824 0.09243 0.09658 0.11558 0.12101 0.12339 0.12514 0.13297 0.13448 0.13802 0.14358 0.14618 0.15480 0.16150 0.17406 0.18209 0.19041 0.19457 0.19792 0.20707 0.20997 0.23346 0.23632 0.24577 0.24942 0.25149 0.26039 0.26247 0.26973 0.27195 0.27903 0.28113 0.28770 0.29368 0.29898 0.30123 0.30376 0.31464 0.32424 0.32824 0.33290 0.33928 0.34440 0.34569 0.35143 0.35541 0.35902 0.36158 0.36623 0.36676 0.37255 0.37704 0.38292 0.38549 0.39201 0.39703 0.40015 0.40515 0.40574 0.41416 0.41592 0.42091 0.42374 0.43163 0.43751 0.44691 0.45442 0.46130 0.46284 0.47356 0.48135 0.48586 0.48618 0.50970 0.51799 0.52423 0.53362 0.55946 0.56866 0.58258 0.58935 0.59725 0.60483 0.60714 0.61229 0.61681 0.62094 0.62907 0.64177 0.65177 0.66857 0.67973 0.68683 0.70468 0.71786 0.72763 0.73589 0.75302 0.76901 0.79049 0.80362 0.84114 0.85357 0.86035 0.86993 0.88498 0.88966 0.89937 0.90226 0.91182 0.92624 0.93265 0.94541 0.95223 0.96700 0.97334 0.99427 1.00229 1.02263 1.03219 1.05547 1.08056 1.10292 1.11055 1.12313 1.14009 1.15306 1.16232 1.17550 1.18906 1.24913 1.27031 1.27196 1.30077 1.37224 1.39528 1.41903 1.46109 1.47287 1.51140 1.69679 1.74027 5.10482 5.12834 5.25809 7.44567 22.26576 22.30578 22.35370 22.47623 22.48659 22.50109 22.53420 22.54925 22.57201 22.58350 22.60649 22.64245 22.64745 22.66050 22.67255 22.72707 22.75389 22.77099 31.45631 31.49144 41.54568 41.56823 191.70956 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 0.250513 -0.236973 -0.223582 -0.104316 -0.442423 -0.045871 0.097564 0.275851 0.315799 0.188489 -0.238878 -0.343452 -0.378758 -0.359828 -0.373396 -0.125163 -0.244507 -0.225403 -0.503777 -0.229177 -0.220334 -0.232924 -0.223950 0.335479 0.310964 0.287339 0.259778 0.274746 0.238208 0.245231 0.236825 0.232352 0.263907 0.232817 0.236417 0.234225 0.236209 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 0.250513 -0.236973 -0.223582 -0.104316 -0.106944 -0.045871 0.097564 0.275851 0.315799 0.188489 0.072086 -0.056113 -0.118980 -0.085082 -0.135188 0.120069 -0.007682 0.006949 -0.239870 0.003639 0.016083 0.001301 0.012259 0.00000 -1.72362307e+00 -5.96528929e-01 -1.31875498e+00 2.86523860e+02 -1.42323227e+01 2.61211678e+02 6.53180845e+00 -1.95260266e+01 1.48110426e+02 -12.8088 -2.3151 0.0011 0.0017 0.0019 4.3945 15.5698 26.4569 29.6694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3332 25.8924 29.6605 39.0391 46.0803 65.4729 79.7385 101.0571 125.2800 157.4002 184.6539 198.7648 224.0892 243.1329 265.4016 307.6137 349.1501 374.7139 395.0658 401.9828 406.2860 425.9626 475.0143 479.3493 501.5148 518.2938 556.4765 600.6757 612.6219 612.9113 621.2872 648.3375 671.6049 683.4546 690.8405 693.8330 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