Gaussian 09 GINC-KIMIK2028 CBGUSER 000259742 EM64L-G09RevD.01 20-Feb-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 418.01679999999976 0 1 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,25,26,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s15;s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11362.inp" -scrdir="/scratch/" chk=000259742.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 000259742 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 35 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 11 12 25 26 13 14 9 15 27 10 16 28 11 14 12 13 13 14 17 19 18 20 21 29 22 30 23 31 24 32 25 33 26 34 25 35 26 36 1.7055 1.7055 1.7222 1.7222 1.2125 1.2125 1.366 1.4404 1.0348 1.366 1.4403 1.0349 1.3694 1.5496 1.3694 1.5496 1.4477 1.4477 1.4066 1.407 1.4067 1.407 1.3955 1.0903 1.3955 1.0903 1.3957 1.0916 1.3957 1.0916 1.3981 1.0913 1.3981 1.0913 1.3981 1.0915 1.3981 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 10 10 16 7 7 11 8 8 12 1 1 9 2 2 10 5 5 10 6 6 9 7 7 17 8 8 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 3 3 21 4 4 22 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 24 24 24 25 25 25 26 26 26 15 27 27 16 28 28 11 14 14 12 13 13 9 13 13 10 14 14 10 11 11 9 12 12 17 19 19 18 20 20 21 29 29 22 30 30 23 31 31 24 32 32 25 33 33 26 34 34 25 35 35 26 36 36 21 23 23 22 24 24 126.5895 117.309 116.0956 126.5899 117.3075 116.0967 128.1732 112.4014 119.4097 128.1735 112.4014 119.4094 122.3827 113.8586 123.7196 122.3827 113.8581 123.7199 117.7714 125.7557 116.4723 117.7722 125.755 116.4721 118.2371 120.4698 121.1888 118.2362 120.4722 121.1874 119.3363 120.6985 119.9611 119.3372 120.698 119.9607 119.2757 120.5342 120.19 119.2764 120.5347 120.1888 119.0467 120.4294 120.5232 119.0467 120.4297 120.5229 119.093 120.3755 120.5314 119.0933 120.3751 120.5316 118.9535 118.988 122.0585 118.9533 118.9885 122.0581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 27 27 9 9 27 27 16 16 28 28 10 10 28 28 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 2 2 10 10 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 15 15 29 29 16 16 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 34 34 19 19 35 35 20 20 36 36 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 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 11 14 11 14 17 19 17 19 12 13 12 13 18 20 18 20 1 13 1 13 6 12 6 12 2 14 2 14 5 11 5 11 5 10 5 10 6 9 6 9 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 25 33 25 33 26 34 26 34 25 35 25 35 26 36 26 36 3 23 3 23 4 24 4 24 3 21 3 21 4 22 4 22 -8.6715 172.7985 170.4034 -8.1265 129.0983 -54.5699 -49.9864 126.3453 -8.6914 172.7766 170.3866 -8.1453 129.1227 -54.5462 -49.9651 126.366 -6.277 176.1373 172.1628 -5.4229 6.5439 -173.1719 -172.1295 8.1547 -6.286 176.1348 172.156 -5.4232 6.5467 -173.1697 -172.1285 8.155 -0.0092 179.6816 177.7615 -2.5476 -0.0022 179.688 177.7625 -2.5473 176.5586 -4.1768 0.2545 179.5191 -176.5944 3.4903 -0.3722 179.7125 176.5616 -4.1738 0.2579 179.5226 -176.5983 3.4825 -0.3768 179.704 -0.0261 179.6665 -179.2962 0.3965 -0.0263 179.6662 -179.2964 0.396 0.2583 -179.6653 -179.8261 0.2503 0.2606 -179.6634 -179.8199 0.2562 179.9988 -0.083 0.3065 -179.7754 179.9973 -0.0851 0.3052 -179.7772 179.8833 -0.0348 -0.1933 179.8886 179.8837 -0.0339 -0.1924 179.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 18528 NPrTT= 92378 LenC2= 13731 LenP2D= 41514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.32D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00794 0.01076 0.01300 0.01550 0.01636 0.01684 0.01724 0.01786 0.01824 0.01935 0.02016 0.02020 0.02054 0.02066 0.02068 0.02079 0.02079 0.02109 0.02110 0.02113 0.02114 0.02123 0.02123 0.02126 0.02131 0.02134 0.02134 0.02136 0.02554 0.04184 0.04873 0.05065 0.14125 0.15567 0.15894 0.15989 0.15997 0.15999 0.16000 0.16004 0.16009 0.16013 0.17790 0.21762 0.21996 0.21999 0.22944 0.22992 0.23043 0.23989 0.24145 0.24399 0.24770 0.24788 0.24900 0.24919 0.24997 0.24999 0.24999 0.25061 0.25444 0.26551 0.27311 0.33350 0.34048 0.34274 0.34569 0.34617 0.34643 0.34658 0.34665 0.34767 0.34774 0.35001 0.35218 0.36790 0.38438 0.39206 0.40378 0.40741 0.41324 0.41684 0.41732 0.42028 0.42039 0.42390 0.44829 0.44937 0.45034 0.45329 0.45972 0.46027 0.46360 0.47449 0.48166 0.50577 0.50947 0.55633 0.66161 0.86013 0.98798 RFO step: Lambda=-3.53761161D-08. 1 2 0.00040898 0.00000015 0.00000005 0.00000003 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 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 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 3.42582 3.42582 3.43788 3.43788 2.41768 2.41768 2.58797 2.68695 1.96392 2.58796 2.68695 1.96392 2.63158 2.91084 2.63156 2.91083 2.72829 2.72829 2.68346 2.68313 2.68345 2.68313 2.66211 2.07011 2.66211 2.07011 2.66277 2.06488 2.66277 2.06489 2.66375 2.06618 2.66375 2.06618 2.66251 2.06623 2.66251 2.06623 2.30104 1.92259 2.04502 2.30097 1.92262 2.04506 2.27168 1.91777 2.09024 2.27163 1.91782 2.09024 2.14511 2.01540 2.11924 2.14508 2.01544 2.11924 2.04185 2.17907 2.06222 2.04185 2.17907 2.06222 2.05713 2.13297 2.08997 2.05715 2.13295 2.08997 2.10171 2.09234 2.08899 2.10171 2.09234 2.08899 2.09463 2.10265 2.08563 2.09463 2.10265 2.08563 2.07480 2.10441 2.10395 2.07480 2.10441 2.10395 2.08188 2.09903 2.10221 2.08188 2.09903 2.10222 2.07993 2.08009 2.12314 2.07993 2.08009 2.12314 -0.42832 2.80515 2.90549 -0.14421 2.70364 -0.52303 -0.64093 2.41558 -0.42823 2.80537 2.90556 -0.14403 2.70370 -0.52291 -0.64085 2.41573 -0.16158 3.07299 2.88045 -0.16817 0.08512 -3.06613 -2.97560 0.15633 -0.16151 3.07297 2.88039 -0.16831 0.08447 -3.06610 -2.97615 0.15647 0.09390 -3.03795 -3.13414 0.01720 0.09322 -3.03788 -3.13474 0.01734 3.07682 -0.08311 0.01814 3.14139 -3.07806 0.03864 -0.02310 3.09359 3.07685 -0.08307 0.01810 3.14137 -3.07809 0.03865 -0.02307 3.09367 -0.00094 3.13261 -3.12423 0.00932 -0.00092 3.13262 -3.12423 0.00932 0.01083 3.14086 -3.10610 0.02393 0.01083 3.14088 -3.10615 0.02389 3.13724 -0.01162 0.00369 3.13801 3.13722 -0.01161 0.00367 3.13803 3.14100 0.00668 0.01100 -3.12333 3.14102 0.00666 0.01099 -3.12336 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 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-0.00038 -0.00005 -0.00018 -0.00037 -0.00032 -0.00059 -0.00054 0.00013 -0.00013 -0.00008 -0.00034 -0.00081 0.00018 -0.00064 0.00035 -0.00001 -0.00006 0.00013 0.00008 0.00092 0.00008 0.00079 -0.00005 -0.00095 -0.00004 -0.00073 0.00019 0.00081 -0.00027 0.00086 -0.00022 0.00016 0.00013 -0.00005 -0.00007 -0.00015 -0.00012 0.00007 0.00010 0.00010 0.00005 0.00005 0.00000 -0.00006 -0.00011 -0.00001 -0.00006 0.00000 0.00002 0.00003 0.00005 -0.00005 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00008 0.00000 -0.00004 0.00001 0.00001 0.00006 0.00003 0.00002 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00007 -0.00006 0.00000 0.00005 -0.00006 -0.00001 3.42584 3.42585 3.43796 3.43795 2.41774 2.41774 2.58791 2.68698 1.96396 2.58791 2.68699 1.96395 2.63156 2.91087 2.63158 2.91086 2.72831 2.72830 2.68345 2.68314 2.68345 2.68314 2.66215 2.07011 2.66215 2.07011 2.66280 2.06489 2.66280 2.06489 2.66376 2.06618 2.66376 2.06618 2.66253 2.06622 2.66253 2.06622 2.30095 1.92258 2.04511 2.30098 1.92256 2.04508 2.27170 1.91778 2.09020 2.27173 1.91775 2.09021 2.14501 2.01553 2.11923 2.14503 2.01550 2.11923 2.04177 2.17912 2.06225 2.04177 2.17913 2.06225 2.05715 2.13293 2.09000 2.05714 2.13294 2.08999 2.10170 2.09232 2.08902 2.10170 2.09232 2.08902 2.09462 2.10263 2.08567 2.09463 2.10263 2.08566 2.07479 2.10442 2.10395 2.07479 2.10442 2.10395 2.08187 2.09904 2.10222 2.08187 2.09904 2.10222 2.07992 2.08008 2.12316 2.07992 2.08008 2.12316 -0.42834 2.80534 2.90553 -0.14398 2.70356 -0.52290 -0.64108 2.41565 -0.42848 2.80498 2.90551 -0.14421 2.70333 -0.52323 -0.64144 2.41519 -0.16145 3.07286 2.88037 -0.16851 0.08431 -3.06595 -2.97624 0.15668 -0.16152 3.07291 2.88053 -0.16823 0.08539 -3.06602 -2.97535 0.15642 0.09294 -3.03798 -3.13487 0.01739 0.09403 -3.03815 -3.13388 0.01712 3.07698 -0.08297 0.01809 3.14132 -3.07820 0.03851 -0.02302 3.09369 3.07695 -0.08302 0.01815 3.14137 -3.07815 0.03854 -0.02308 3.09361 -0.00094 3.13263 -3.12420 0.00937 -0.00097 3.13261 -3.12422 0.00936 0.01078 3.14088 -3.10618 0.02392 0.01079 3.14089 -3.10615 0.02396 3.13727 -0.01160 0.00370 3.13801 3.13727 -0.01162 0.00368 3.13798 3.14100 0.00669 0.01092 -3.12339 3.14101 0.00671 0.01093 -3.12337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001900 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.545530e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 11 12 25 26 13 14 9 15 27 10 16 28 11 14 12 13 13 14 17 19 18 20 21 29 22 30 23 31 24 32 25 33 26 34 25 35 26 36 1.8129 1.8129 1.8192 1.8192 1.2794 1.2794 1.3695 1.4219 1.0393 1.3695 1.4219 1.0393 1.3926 1.5404 1.3926 1.5403 1.4438 1.4437 1.42 1.4199 1.42 1.4198 1.4087 1.0955 1.4087 1.0955 1.4091 1.0927 1.4091 1.0927 1.4096 1.0934 1.4096 1.0934 1.4089 1.0934 1.4089 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 15 10 10 16 7 7 11 8 8 12 1 1 9 2 2 10 5 5 10 6 6 9 7 7 17 8 8 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 3 3 21 4 4 22 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 24 24 24 25 25 25 26 26 26 15 27 27 16 28 28 11 14 14 12 13 13 9 13 13 10 14 14 10 11 11 9 12 12 17 19 19 18 20 20 21 29 29 22 30 30 23 31 31 24 32 32 25 33 33 26 34 34 25 35 35 26 36 36 21 23 23 22 24 24 131.8397 110.1563 117.1713 131.836 110.1579 117.1734 130.1577 109.8802 119.7618 130.1547 109.8828 119.7617 122.9057 115.4741 121.4237 122.9041 115.4759 121.4238 116.9894 124.8518 118.1566 116.9893 124.8515 118.1567 117.865 122.21 119.7463 117.8662 122.2089 119.7464 120.4192 119.8824 119.6901 120.419 119.8825 119.6902 120.0136 120.4733 119.4979 120.0136 120.4732 119.498 118.8772 120.5739 120.5473 118.8773 120.5739 120.5472 119.2832 120.2655 120.4479 119.2831 120.2655 120.4481 119.1711 119.1805 121.647 119.1711 119.1805 121.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 27 27 9 9 27 27 16 16 28 28 10 10 28 28 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 2 2 10 10 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 15 15 29 29 16 16 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 34 34 19 19 35 35 20 20 36 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 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 11 14 11 14 17 19 17 19 12 13 12 13 18 20 18 20 1 13 1 13 6 12 6 12 2 14 2 14 5 11 5 11 5 10 5 10 6 9 6 9 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 25 33 25 33 26 34 26 34 25 35 25 35 26 36 26 36 3 23 3 23 4 24 4 24 3 21 3 21 4 22 4 -24.5412 160.7235 166.4725 -8.2628 154.9072 -29.9677 -36.7227 138.4025 -24.5359 160.7356 166.4765 -8.252 154.9106 -29.9605 -36.718 138.4109 -9.2576 176.0693 165.0377 -9.6354 4.8771 -175.6765 -170.4893 8.9571 -9.2538 176.0682 165.0343 -9.6437 4.8397 -175.6746 -170.5206 8.9651 5.3799 -174.0616 -179.573 0.9854 5.341 -174.0579 -179.6075 0.9936 176.289 -4.7618 1.0393 179.9885 -176.3596 2.2136 -1.3235 177.2497 176.2903 -4.7596 1.0371 179.9872 -176.3617 2.2143 -1.3217 177.2542 -0.0541 179.4852 -179.0053 0.534 -0.0529 179.4858 -179.005 0.5337 0.6207 179.958 -177.9665 1.3708 0.6204 179.9589 -177.9695 1.369 179.7507 -0.6658 0.2113 179.7948 179.7492 -0.6654 0.2103 179.7957 179.966 0.3826 0.63 -178.9535 179.9671 0.3818 0.6298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 418.01679999999976 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,25,26,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s15;s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.274575 0.000000 5.763483 10.899515 0.000000 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AuxInfo=1/0/N:21,23,22,24,17,19,18,20,25,26,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s15;s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.495699 0.000000 6.462668 11.095671 0.000000 11.095738 6.462065 16.207494 0.000000 3.014782 5.199963 9.237264 8.450246 0.000000 5.199932 3.014784 8.450182 9.236967 5.467048 0.000000 3.301362 5.134999 6.047029 10.889812 4.906836 2.592941 0.000000 5.135007 3.301248 10.890033 6.047033 2.592963 4.906804 5.605026 0.000000 2.822887 4.201058 7.074383 9.711970 3.663989 2.407947 1.369494 4.249420 0.000000 4.201040 2.822858 9.712111 7.074305 2.407944 3.663979 4.249411 1.369492 2.901699 0.000000 1.812866 4.716065 7.337418 9.564986 2.415020 3.658996 2.504904 3.710821 1.392570 2.560451 0.000000 4.716062 1.812865 9.564994 7.337138 3.659017 2.415014 3.710797 2.504862 2.560453 1.392561 2.920036 0.000000 2.760858 4.231923 8.680297 8.363255 1.279383 4.193360 3.789179 2.383913 2.473882 1.540347 1.443751 2.538001 0.000000 4.231956 2.760883 8.363189 8.679973 4.193394 1.279384 2.383881 3.789151 1.540352 2.473873 2.538014 1.443748 2.919781 0.000000 3.331019 6.521876 4.627715 12.064946 5.591967 3.938755 1.421871 6.699503 2.548538 5.392956 3.247531 5.033360 4.655867 3.767349 0.000000 6.521903 3.330707 12.065099 4.627712 3.938785 5.591864 6.699437 1.421874 5.392918 2.548502 5.033374 3.247391 3.767397 4.655737 7.846312 0.000000 4.397738 7.471810 4.101771 13.295695 6.866950 4.646679 2.434254 7.968470 3.732488 6.632367 4.509953 6.137488 5.936126 4.771580 1.420024 9.110044 0.000000 7.471864 4.397486 13.295939 4.101773 4.646801 6.866835 7.968444 2.434271 6.632363 3.732490 6.137534 4.509867 4.771642 5.936049 9.110096 1.420023 10.364149 0.000000 3.138524 7.172626 4.104728 12.155070 5.438664 4.902077 2.487947 6.815060 3.149961 5.633387 3.403282 5.549694 4.706462 4.494796 1.419851 7.965208 2.456254 9.215638 0.000000 7.172645 3.137907 12.155063 4.104727 4.902040 5.438460 6.814865 2.487935 5.633249 3.149850 5.549660 3.402970 4.494836 4.706145 7.965074 1.419850 9.215438 2.456254 8.080406 0.000000 5.118498 8.823540 2.792223 14.490697 7.819964 6.007213 3.732493 9.136145 4.968981 7.833945 5.570860 7.437296 7.007350 6.102000 2.454935 10.300578 1.408727 11.554790 2.837912 10.398081 0.000000 8.823605 5.118121 14.490880 2.792223 6.007325 7.819785 9.136060 3.732506 7.833899 4.968956 7.437328 5.570708 6.102067 7.007194 10.300572 2.454932 11.554720 1.408729 10.398228 2.837910 12.754873 0.000000 4.078934 8.570771 2.791818 13.450045 6.594814 6.206761 3.764978 8.145803 4.544039 7.004709 4.714076 6.957944 5.995940 5.886352 2.450097 9.300267 2.829408 10.533429 1.409077 9.404651 2.460927 11.714496 0.000000 8.570807 4.078254 13.449995 2.791817 6.206752 6.594550 8.145568 3.764974 7.004549 4.543934 6.957912 4.713751 5.886402 5.995583 9.300093 2.450097 10.533175 2.829411 9.404618 1.409077 11.714295 2.460928 10.709159 0.000000 4.962876 9.290955 1.819250 14.544220 7.681322 6.656681 4.228015 9.193937 5.274715 7.973932 5.632821 7.770244 7.011672 6.550981 2.808476 10.365863 2.426814 11.611562 2.431614 10.464153 1.409595 12.808554 1.408942 11.776148 0.000000 9.291010 4.962325 14.544267 1.819249 6.656735 7.681080 9.193760 4.228019 7.973819 5.274646 7.770241 5.632572 6.551043 7.011398 10.365755 2.808475 11.611378 2.426816 10.464196 2.431613 12.808431 1.409595 11.776234 1.408942 12.865308 0.000000 4.290551 4.865906 6.543353 10.898307 5.642970 1.977682 1.039262 5.955362 1.984047 4.590282 3.316287 3.748738 4.441594 2.306914 2.109826 6.919369 2.669182 8.209221 3.316494 6.907322 4.035138 9.301431 4.488966 8.170514 4.755555 9.264167 0.000000 4.865958 4.290471 10.898671 6.543419 1.977762 5.642961 5.955423 1.039261 4.590338 1.984063 3.748807 3.316282 2.306982 4.441615 6.919520 2.109853 8.209338 2.669220 6.907625 3.316535 9.301626 4.035189 8.170876 4.489023 9.264468 4.755612 6.447642 0.000000 4.961364 7.299945 4.963124 13.396249 7.265644 4.397974 2.649804 8.162799 3.950384 6.802646 4.884753 6.146851 6.260970 4.738622 2.183237 9.267616 1.095454 10.501223 3.448767 9.372481 2.171001 11.675230 3.924819 10.667373 3.421372 11.730369 2.526778 8.477002 0.000000 7.300007 4.961268 13.396604 4.963125 4.398160 7.265584 8.162853 2.649830 6.802705 3.950433 6.146928 4.884762 4.738687 6.261000 9.267755 2.183237 10.501320 1.095453 9.372768 3.448766 11.675404 2.171003 10.667722 3.924822 11.730656 3.421374 8.476978 2.526799 10.635757 0.000000 2.838066 6.752480 4.958623 11.315762 4.683937 4.864467 2.744660 6.051802 2.932206 4.973090 2.919317 5.070729 4.028517 4.239254 2.187130 7.170240 3.449798 8.406987 1.092687 7.286371 3.930136 9.567222 2.166960 8.597363 3.420605 9.633655 3.640559 6.104396 4.356707 8.586292 0.000000 6.752484 2.837322 11.315667 4.958627 4.864373 4.683688 6.051533 2.744639 4.972889 2.932045 5.070660 2.918890 4.239280 4.028078 7.170031 2.187132 8.406709 3.449801 7.286294 1.092691 9.566994 3.930139 8.597314 2.166963 9.633529 3.420608 6.104012 3.640601 8.585931 4.356710 6.521348 0.000000 6.067839 9.615155 2.924486 15.440114 8.812700 6.717273 4.610972 10.105345 5.893700 8.784472 6.547837 8.315573 7.990159 6.940907 3.448803 11.266537 2.178739 12.515679 3.931259 11.358629 1.093378 13.716112 3.449452 12.666033 2.179239 13.765836 4.762228 10.288101 2.507498 12.625304 5.023426 10.522563 0.000000 9.615234 6.067518 15.440356 2.924484 6.717425 8.812527 10.105289 4.610990 8.784449 5.893694 8.315621 6.547718 6.940981 7.990040 11.266565 3.448800 12.515646 2.178740 11.358818 3.931256 13.716155 1.093378 12.666283 3.449451 13.766009 2.179238 10.287934 4.762279 12.625162 2.507499 10.522831 5.023429 14.674438 0.000000 4.472208 9.202067 2.922300 13.674709 6.822038 7.029248 4.658036 8.480731 5.254787 7.447202 5.229841 7.547764 6.376597 6.603890 3.443317 9.608302 3.922732 10.808887 2.175788 9.708133 3.448838 11.966059 1.093400 10.980803 2.177611 12.027367 5.431815 8.426374 5.018164 10.940675 2.498301 8.920413 4.348425 12.901642 0.000000 9.202100 4.471424 13.674553 2.922301 7.029210 6.821716 8.480423 4.658027 7.446991 5.254657 7.547708 5.229455 6.603936 6.376150 9.608048 3.443317 10.808540 3.922736 9.708018 2.175789 11.965758 3.448840 10.980713 1.093400 12.027183 2.177613 8.425923 5.431876 10.940233 5.018167 8.920382 2.498304 12.901286 4.348425 11.244926 0.000000 0.4218594 0.0511434 0.0491757 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= 267 267 267 267 267 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 18528 NPrTT= 92378 LenC2= 13574 LenP2D= 40876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 267 267 267 267 267 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2790.08317972457 -2789.98632569003 0.096854034542 -2790.30660022269 -0.320274532667 -2790.33457370090 -0.027973478203 -2790.47152756785 -0.136953866950 -2790.48506322862 -0.013535660773 -2790.48968379754 -0.004620568922 -2790.48990090966 -0.000217112119 -2790.48991496669 -0.000014057026 -2790.48991411474 0.000000851946 -2790.48993046125 -0.000016346504 -2790.48993652932 -0.000006068075 -2790.48993015161 0.000006377706 -2790.48993661706 -0.000006465442 -2790.48993692953 -0.000000312471 -2790.48993693044 -0.000000000911 -2790.48993693092 -0.000000000480 -2790.48993693098 -0.000000000062 -2790.48993693102 -0.000000000039 -2790.48993693 19 2.782446776461e+03 -1.200307620675e+04 3.722405284766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 939524096 MDV= 939323995 LenX= 939323995 LenY= 939226210 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.22827258e-05 -1.80864063e-01 -1.11668292e-04 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 17 17 17 17 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 -0.032155153 0.009748951 0.048536368 0.032160796 0.009814726 -0.048511474 -0.040687003 -0.008847917 0.021057649 0.040683571 -0.008832454 -0.021069736 0.023613151 0.005784663 0.082841431 -0.023614966 0.005899458 -0.082836356 -0.010460780 0.002700709 0.002242166 0.010458214 0.002704630 -0.002227618 0.009369227 -0.003428246 -0.020966160 -0.009370891 -0.003459078 0.020969329 0.024875015 -0.001360111 -0.012767068 -0.024873778 -0.001377229 0.012756450 -0.005653873 -0.007566876 -0.086637307 0.005661059 -0.007693158 0.086628273 0.009305175 0.001708295 -0.014359546 -0.009297919 0.001701430 0.014363689 0.002543024 0.000433556 -0.004690066 -0.002548717 0.000426741 0.004689523 0.002866346 -0.005093773 -0.002747575 -0.002874190 -0.005097069 0.002735485 -0.005819332 0.005823467 -0.002562315 0.005823490 0.005814769 0.002570321 0.002652540 -0.006609950 0.003767973 -0.002656689 -0.006603799 -0.003776653 0.020432765 0.004933901 -0.010549055 -0.020428808 0.004928602 0.010555542 0.008654694 0.001250424 0.004321784 -0.008653942 0.001247842 -0.004332928 0.001640642 0.002138643 -0.001665580 -0.001639694 0.002140150 0.001668359 0.000276105 -0.001206247 -0.001541458 -0.000279676 -0.001205426 0.001535414 -0.001771753 0.000676066 0.000332636 0.001771521 0.000676130 -0.000331306 -0.000697418 -0.001086040 0.000901249 0.000697245 -0.001085781 -0.000901441 0.086637307 0.020785152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2790.53535264395 -2790.53536819057 -0.000015546622 -2790.53536744332 0.000000747249 -2790.53536821679 -0.000000773468 -2790.53536830475 -0.000000087960 -2790.53536832497 -0.000000020224 -2790.53536832755 -0.000000002573 -2790.53536832777 -0.000000000226 -2790.53536832775 0.000000000020 -2790.53536832778 -0.000000000031 -2790.53536833 10 2.780807104462e+03 -1.185791726768e+04 3.650440854147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 939524096 MDV= 939323995 LenX= 939323995 LenY= 939226210 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.81397 0.72161 0.73811 0.85128 0.91134 0.82671 0.21213 0.29024 0.00701 1.17431 0.81397 0.72161 0.73809 0.85128 0.91129 0.82677 0.21210 0.29021 0.00708 1.17451 0.81378 0.78257 0.32703 0.91667 0.73405 0.85366 -0.01070 0.18249 0.09514 1.17451 0.81378 0.78257 0.32705 0.91667 0.73408 0.85363 -0.01082 0.18248 0.09517 1.17437 0.81416 0.76436 0.31685 0.84218 0.86168 0.87397 -0.11287 -0.01110 0.02541 1.17437 0.81416 0.76436 0.31685 0.84221 0.86154 0.87409 -0.11292 -0.01051 0.02485 1.17436 0.81409 0.75159 0.55751 0.90354 0.85508 0.86201 0.05317 0.21465 0.22723 1.17436 0.81409 0.75159 0.55751 0.90354 0.85485 0.86225 0.05315 0.21473 0.22717 1.17438 0.81406 0.75708 0.52525 0.94498 0.83162 0.83837 0.15152 0.13923 0.14732 1.17438 0.81406 0.75708 0.52525 0.94500 0.83141 0.83856 0.15157 0.13948 0.14703 1.17438 0.81411 0.75492 0.51740 0.94549 0.83443 0.83619 0.12505 0.09278 0.08518 1.17438 0.81411 0.75492 0.51740 0.94550 0.83423 0.83638 0.12509 0.09314 0.08478 1.17438 0.81409 0.75450 0.52747 0.89513 0.86204 0.85986 -0.07880 0.18932 0.19684 1.17438 0.81409 0.75449 0.52748 0.89512 0.86178 0.86013 -0.07881 0.18943 0.19676 1.17450 0.81400 0.75107 0.64864 0.80382 0.86697 0.86265 -0.03231 0.12073 0.11147 1.17450 0.81400 0.75107 0.64864 0.80386 0.86683 0.86275 -0.03230 0.12111 0.11108 0.46975 0.17181 0.46975 0.17181 0.51236 0.23365 0.51236 0.23365 0.51296 0.20759 0.51296 0.20756 0.51057 0.22783 0.51057 0.22783 0.51046 0.22761 0.51046 0.22761 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 Cl Cl Cl Cl 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 0.035764 0.035775 -0.040322 -0.040321 -0.230639 -0.230647 -0.468982 -0.468963 0.487020 0.486901 -0.546706 -0.546700 0.130795 0.130877 0.451006 0.451026 -0.413232 -0.413234 -0.323814 -0.323816 -0.179935 -0.179938 -0.194820 -0.194852 -0.121539 -0.121539 0.358434 0.358435 0.253986 0.253984 0.279451 0.279480 0.261606 0.261606 0.261925 0.261926 0.00000 1.21554913e-04 -2.07550174e-01 -1.79193260e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -0.5275 -0.0005 0.5275 -175.0191 -174.5898 -192.1386 -0.0084 14.5506 0.0111 5.5634 5.9927 -11.5562 -0.0084 14.5506 0.0111 0.0585 20.1121 -0.0527 -0.0713 111.4528 0.0854 0.0427 -13.8645 0.0237 33.8480 -23576.8129 -1141.8596 -2718.3327 -0.5346 2562.0767 0.0393 0.1724 1659.6372 0.3709 -3997.6423 -4213.2239 -595.7782 -0.0569 538.8725 -0.0154 0 -2790.5353683 4.234E-9 1.244E-5 4.1362609,4.4554559,-8.5917169,-0.0062771,10.8180109,0.0082245 C01 [X(C18H10Cl4N2O2)] 0.0001216 -0.2075502 -0.0001792 @ -0.000010335 -0.000008882 -0.000013664 -0.000000232 0.000003718 0.000005255 -0.000009607 -0.000003428 -0.000002371 0.000009505 -0.000003505 0.000002840 0.000025356 0.000027295 0.000019495 -0.000026022 -0.000011313 -0.000023748 0.000016272 0.000013503 -0.000011534 -0.000015117 0.000014668 0.000010564 -0.000012303 -0.000013830 0.000000628 0.000017538 0.000012912 0.000006294 -0.000019870 0.000025756 0.000001184 0.000014697 -0.000002971 -0.000013460 0.000008816 -0.000060709 -0.000036826 -0.000002019 0.000033443 0.000044017 -0.000006188 -0.000007293 -0.000004313 0.000001003 -0.000006390 0.000008446 0.000004896 0.000004963 -0.000005418 -0.000004875 0.000003300 0.000007312 0.000009362 0.000002168 -0.000000581 -0.000006324 -0.000006524 0.000001545 -0.000008027 0.000001387 -0.000003696 0.000007741 0.000002889 0.000003933 -0.000002572 -0.000006996 0.000000340 0.000002128 -0.000007554 0.000001004 -0.000000743 0.000002877 -0.000003892 0.000000536 0.000003350 0.000003442 0.000002946 -0.000007137 -0.000003668 -0.000002246 -0.000009042 0.000001893 0.000004093 0.000001029 -0.000005018 -0.000003584 0.000001127 0.000005391 0.000004375 0.000001939 -0.000002098 0.000001078 -0.000002185 0.000006270 0.000001024 -0.000000996 -0.000004804 -0.000001184 -0.000000803 0.000004673 -0.000001185 0.000001697 -0.000003034 0.000001066 0.000001538 0.000003595 418.01679999999976 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,25,26,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s15;s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000259742 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H10Cl4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.01679999999976 0 1 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,25,26,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s15;s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12211.inp" -scrdir="/scratch/" chk=000259742-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 000259742 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 35 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 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| 0.000133 0.000037 0.060985 0.021999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.618156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2636.1338996793 312 712 312 108 108 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 36 36 36 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 0 418.01679999999976 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,25,26,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s15;s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.495699 0.000000 6.462668 11.095671 0.000000 11.095738 6.462065 16.207495 0.000000 3.014781 5.199964 9.237263 8.450246 0.000000 5.199931 3.014784 8.450181 9.236967 5.467047 0.000000 3.301362 5.134999 6.047029 10.889812 4.906835 2.592940 0.000000 5.135007 3.301248 10.890033 6.047033 2.592964 4.906804 5.605026 0.000000 2.822887 4.201058 7.074383 9.711970 3.663988 2.407947 1.369494 4.249420 0.000000 4.201039 2.822859 9.712111 7.074306 2.407945 3.663978 4.249410 1.369492 2.901699 0.000000 1.812866 4.716065 7.337418 9.564986 2.415020 3.658995 2.504904 3.710820 1.392570 2.560450 0.000000 4.716062 1.812865 9.564993 7.337138 3.659018 2.415014 3.710797 2.504863 2.560453 1.392561 2.920035 0.000000 2.760858 4.231923 8.680297 8.363255 1.279384 4.193360 3.789179 2.383912 2.473882 1.540347 1.443751 2.538001 0.000000 4.231956 2.760883 8.363189 8.679973 4.193394 1.279383 2.383881 3.789151 1.540352 2.473873 2.538015 1.443748 2.919781 0.000000 3.331019 6.521876 4.627715 12.064946 5.591967 3.938755 1.421871 6.699503 2.548539 5.392956 3.247531 5.033359 4.655867 3.767350 0.000000 6.521903 3.330707 12.065099 4.627712 3.938786 5.591864 6.699436 1.421875 5.392918 2.548502 5.033373 3.247391 3.767397 4.655737 7.846312 0.000000 4.397738 7.471810 4.101771 13.295696 6.866950 4.646679 2.434254 7.968470 3.732489 6.632367 4.509954 6.137488 5.936127 4.771580 1.420025 9.110044 0.000000 7.471864 4.397487 13.295939 4.101773 4.646801 6.866835 7.968444 2.434271 6.632363 3.732490 6.137533 4.509867 4.771642 5.936049 9.110096 1.420023 10.364149 0.000000 3.138525 7.172626 4.104728 12.155071 5.438664 4.902077 2.487947 6.815061 3.149962 5.633388 3.403283 5.549694 4.706463 4.494796 1.419851 7.965209 2.456253 9.215639 0.000000 7.172645 3.137907 12.155063 4.104727 4.902040 5.438459 6.814865 2.487935 5.633249 3.149850 5.549660 3.402969 4.494836 4.706144 7.965074 1.419850 9.215438 2.456254 8.080406 0.000000 5.118498 8.823540 2.792223 14.490698 7.819964 6.007213 3.732494 9.136145 4.968982 7.833945 5.570861 7.437297 7.007350 6.102000 2.454936 10.300579 1.408728 11.554791 2.837912 10.398081 0.000000 8.823604 5.118122 14.490880 2.792223 6.007326 7.819786 9.136059 3.732506 7.833899 4.968956 7.437328 5.570708 6.102067 7.007194 10.300571 2.454932 11.554720 1.408729 10.398229 2.837910 12.754874 0.000000 4.078935 8.570771 2.791818 13.450045 6.594814 6.206761 3.764979 8.145803 4.544040 7.004709 4.714077 6.957945 5.995941 5.886353 2.450097 9.300268 2.829408 10.533429 1.409077 9.404651 2.460928 11.714496 0.000000 8.570807 4.078255 13.449995 2.791818 6.206753 6.594550 8.145567 3.764974 7.004549 4.543934 6.957912 4.713751 5.886403 5.995583 9.300093 2.450097 10.533175 2.829412 9.404618 1.409077 11.714295 2.460928 10.709159 0.000000 4.962876 9.290955 1.819250 14.544219 7.681321 6.656681 4.228015 9.193936 5.274715 7.973931 5.632821 7.770243 7.011672 6.550981 2.808476 10.365863 2.426814 11.611562 2.431613 10.464152 1.409595 12.808554 1.408942 11.776148 0.000000 9.291010 4.962325 14.544267 1.819250 6.656735 7.681080 9.193760 4.228019 7.973818 5.274646 7.770241 5.632571 6.551042 7.011398 10.365755 2.808474 11.611378 2.426816 10.464196 2.431613 12.808431 1.409595 11.776234 1.408942 12.865308 0.000000 4.290551 4.865906 6.543353 10.898307 5.642969 1.977682 1.039262 5.955361 1.984047 4.590281 3.316287 3.748737 4.441594 2.306914 2.109826 6.919368 2.669182 8.209221 3.316493 6.907321 4.035138 9.301431 4.488966 8.170514 4.755554 9.264166 0.000000 4.865958 4.290471 10.898672 6.543419 1.977762 5.642961 5.955423 1.039261 4.590338 1.984064 3.748807 3.316282 2.306982 4.441615 6.919520 2.109853 8.209339 2.669220 6.907626 3.316535 9.301626 4.035188 8.170877 4.489023 9.264468 4.755612 6.447642 0.000000 4.961364 7.299946 4.963123 13.396250 7.265644 4.397975 2.649804 8.162799 3.950385 6.802647 4.884753 6.146851 6.260971 4.738623 2.183238 9.267617 1.095453 10.501223 3.448766 9.372481 2.171001 11.675231 3.924819 10.667374 3.421371 11.730369 2.526779 8.477003 0.000000 7.300008 4.961268 13.396605 4.963124 4.398161 7.265584 8.162853 2.649830 6.802705 3.950433 6.146928 4.884762 4.738687 6.261000 9.267755 2.183236 10.501321 1.095452 9.372769 3.448766 11.675405 2.171002 10.667723 3.924822 11.730656 3.421373 8.476978 2.526799 10.635758 0.000000 2.838066 6.752481 4.958623 11.315762 4.683937 4.864467 2.744660 6.051802 2.932206 4.973090 2.919317 5.070729 4.028517 4.239255 2.187130 7.170240 3.449798 8.406987 1.092688 7.286371 3.930137 9.567222 2.166960 8.597363 3.420605 9.633654 3.640559 6.104396 4.356707 8.586292 0.000000 6.752484 2.837322 11.315668 4.958627 4.864374 4.683689 6.051533 2.744640 4.972889 2.932046 5.070660 2.918890 4.239281 4.028078 7.170031 2.187132 8.406709 3.449802 7.286295 1.092691 9.566994 3.930139 8.597315 2.166963 9.633529 3.420608 6.104012 3.640602 8.585932 4.356710 6.521349 0.000000 6.067840 9.615155 2.924487 15.440114 8.812700 6.717273 4.610973 10.105345 5.893701 8.784472 6.547837 8.315573 7.990160 6.940908 3.448804 11.266537 2.178739 12.515679 3.931258 11.358629 1.093378 13.716113 3.449452 12.666033 2.179240 13.765836 4.762229 10.288102 2.507497 12.625304 5.023427 10.522564 0.000000 9.615234 6.067518 15.440356 2.924484 6.717425 8.812527 10.105288 4.610990 8.784449 5.893694 8.315621 6.547718 6.940980 7.990040 11.266565 3.448800 12.515646 2.178740 11.358818 3.931256 13.716156 1.093378 12.666284 3.449452 13.766009 2.179238 10.287934 4.762279 12.625162 2.507499 10.522831 5.023429 14.674438 0.000000 4.472207 9.202068 2.922300 13.674709 6.822038 7.029248 4.658036 8.480730 5.254787 7.447202 5.229842 7.547764 6.376597 6.603890 3.443317 9.608303 3.922732 10.808887 2.175788 9.708133 3.448839 11.966059 1.093400 10.980802 2.177611 12.027366 5.431814 8.426375 5.018164 10.940675 2.498301 8.920414 4.348426 12.901641 0.000000 9.202100 4.471424 13.674554 2.922302 7.029212 6.821717 8.480423 4.658028 7.446991 5.254657 7.547708 5.229455 6.603936 6.376150 9.608048 3.443317 10.808540 3.922737 9.708019 2.175790 11.965759 3.448840 10.980714 1.093400 12.027184 2.177613 8.425923 5.431876 10.940233 5.018167 8.920382 2.498304 12.901286 4.348426 11.244926 0.000000 C18H10Cl4N2O2 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 0 418.01679999999976 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,25,26,15,16,11,12,9,10,14,13,3,4,1,2,7,8,6,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:36ClClClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s15;s16;s15;s16;s17;s18;s19;s20;s3s21s23;s4s22s24;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4218594 0.0511434 0.0491757 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= 18528 NPrTT= 92378 LenC2= 13574 LenP2D= 40876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 267 267 267 267 267 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2790.14723034044 -2790.20229170985 -0.055061369411 -2790.10611760482 0.096174105032 -2789.97484595640 0.131271648417 -2789.97501921026 -0.000173253864 -2789.88797955853 0.087039651730 -2790.36093059253 -0.472951034001 -2790.49583923674 -0.134908644202 -2790.51590723604 -0.020067999308 -2790.53401359715 -0.018106361101 -2790.53477396973 -0.000760372583 -2790.53524161119 -0.000467641463 -2790.53525507085 -0.000013459656 -2790.53525459062 0.000000480223 -2790.53525700144 -0.000002410813 -2790.53525715769 -0.000000156253 -2790.53525716896 -0.000000011272 -2790.53525717108 -0.000000002119 -2790.53525717107 0.000000000009 -2790.53525717119 -0.000000000120 -2790.53525717 20 2.780807848249e+03 -1.185791865694e+04 3.650441651843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314902 IEndB= 314902 NGot= 939524096 MDV= 939323491 LenX= 939323491 LenY= 939225706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.02D+03 4.83D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 4.70D+02 4.08D+00. 108 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.15D+00 2.34D-01. 108 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 4.20D-03 6.54D-03. 102 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.79D-06 9.35D-05. 30 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.53D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 4.22D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 567 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 644.451 40.300 235.028 0.010 0.011 152.918 1177.392 262.962 733.892 0.061 0.088 285.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4898.800S 2018-02-20T18:43:12.000+01:00 -100.72110 -100.72109 -100.71677 -100.71677 -18.78287 -18.78287 -14.07793 -14.07792 -10.02269 -10.02267 -10.00775 -10.00772 -9.98589 -9.98587 -9.98574 -9.98574 -9.98545 -9.98545 -9.94256 -9.94256 -9.94210 -9.94210 -9.94158 -9.94158 -9.94089 -9.94089 -9.19983 -9.19982 -9.19576 -9.19576 -7.02606 -7.02605 -7.02156 -7.02156 -7.01191 -7.01191 -7.01098 -7.01097 -7.00783 -7.00783 -7.00736 -7.00736 -0.98373 -0.98019 -0.91686 -0.91544 -0.83005 -0.82805 -0.81905 -0.80578 -0.78202 -0.78035 -0.75406 -0.71829 -0.71454 -0.71305 -0.69389 -0.67358 -0.64738 -0.61224 -0.59505 -0.59369 -0.57771 -0.56897 -0.54536 -0.53525 -0.51432 -0.50288 -0.49749 -0.46998 -0.45486 -0.45103 -0.44702 -0.43980 -0.42981 -0.42293 -0.42181 -0.41802 -0.41184 -0.41042 -0.40439 -0.39413 -0.39126 -0.37889 -0.37341 -0.37053 -0.36152 -0.35922 -0.35778 -0.34885 -0.34561 -0.33504 -0.31942 -0.31146 -0.29414 -0.29044 -0.28481 -0.28321 -0.28174 -0.28160 -0.26050 -0.25838 -0.25281 -0.25275 -0.24303 -0.24197 -0.21842 -0.20537 -0.15826 -0.08107 -0.07023 -0.07021 -0.05986 -0.04711 -0.04194 -0.03944 -0.02717 -0.02710 -0.02039 0.05324 0.05475 0.06718 0.07401 0.08038 0.08160 0.08456 0.11982 0.12129 0.12497 0.12904 0.13120 0.13190 0.13756 0.13865 0.15321 0.16194 0.16284 0.17589 0.18961 0.19473 0.19894 0.19990 0.22212 0.22875 0.23068 0.23588 0.24091 0.25197 0.25860 0.26584 0.27231 0.28023 0.28439 0.28815 0.29695 0.29949 0.30124 0.30705 0.31474 0.31507 0.31840 0.32394 0.33200 0.33504 0.33594 0.34651 0.35156 0.35302 0.35913 0.36306 0.36589 0.36776 0.37144 0.38192 0.38345 0.38423 0.38716 0.38925 0.40072 0.40309 0.40346 0.40703 0.41791 0.42097 0.42334 0.42417 0.42992 0.43509 0.44520 0.45257 0.45888 0.47019 0.47581 0.49459 0.49989 0.50646 0.51544 0.52695 0.53775 0.55016 0.56779 0.57185 0.57391 0.58685 0.59029 0.59827 0.60306 0.60546 0.61285 0.62303 0.62667 0.65338 0.66032 0.66501 0.67444 0.67561 0.69740 0.69814 0.71595 0.72248 0.73387 0.74510 0.75554 0.75604 0.76697 0.77159 0.79415 0.80527 0.82415 0.82885 0.83794 0.84496 0.86921 0.89393 0.90064 0.91554 0.91673 0.92339 0.92445 0.93731 0.94195 0.96063 0.96306 0.97767 0.98472 0.99942 0.99944 1.01510 1.01727 1.05007 1.05191 1.07843 1.08016 1.08807 1.11580 1.12590 1.14865 1.15949 1.19928 1.20934 1.23758 1.23939 1.31969 1.32929 1.41588 1.43586 1.45295 1.54409 1.66014 1.70667 5.86143 5.86143 5.88241 5.88405 5.89253 5.89262 5.89662 5.89681 5.89839 5.90353 5.93847 5.94877 8.78432 8.79441 8.83871 8.87180 22.21260 22.26186 22.28050 22.48349 22.48486 22.49628 22.53710 22.53919 22.55808 22.56149 22.59044 22.59298 22.65781 22.65830 22.67315 22.72109 22.73998 22.74088 31.48580 31.51468 41.51617 41.54080 217.68518 217.69607 217.74700 217.78215 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 Cl Cl Cl Cl 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 0.035590 0.035601 -0.040308 -0.040306 -0.230582 -0.230589 -0.468986 -0.468965 0.486852 0.486731 -0.546177 -0.546171 0.130528 0.130611 0.451274 0.451294 -0.413308 -0.413310 -0.323900 -0.323902 -0.179910 -0.179912 -0.194883 -0.194915 -0.121588 -0.121588 0.358431 0.358432 0.253997 0.253995 0.279417 0.279447 0.261595 0.261595 0.261955 0.261956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C 0.035590 0.035601 -0.040308 -0.040306 -0.230582 -0.230589 -0.110555 -0.110533 0.486852 0.486731 -0.546177 -0.546171 0.130528 0.130611 0.451274 0.451294 -0.159311 -0.159315 -0.044483 -0.044455 0.081686 0.081683 0.067071 0.067042 -0.121588 -0.121588 0.00000 1.51770923e-04 -5.40464408e-05 2.07478398e-01 6.44450654e+02 4.03000764e+01 2.35028370e+02 9.76077686e-03 1.10036194e-02 1.52917802e+02 -10.5399 -4.7368 -0.0010 0.0013 0.0017 0.5772 12.8243 25.8789 37.4296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8237 25.8152 37.4245 39.1761 40.7321 65.8941 76.8461 103.7202 121.8649 131.8053 145.2155 155.0828 178.4448 187.2071 213.3709 225.7494 242.9837 261.1638 298.3377 300.3509 308.7408 316.6898 357.3317 372.3803 381.7898 400.5735 413.3386 413.4796 419.4412 454.5263 482.1010 493.7263 509.8453 559.4245 585.2978 599.7241 619.1932 629.4197 632.2354 655.4751 702.0807 704.4762 729.6967 740.9305 752.8396 766.0244 784.1437 800.8653 813.9065 815.3923 819.0351 824.7688 861.3406 873.0867 887.2367 945.6820 947.0710 957.5216 957.6866 995.1963 995.6139 1000.4682 1073.9020 1074.4171 1113.6483 1115.1711 1163.3418 1176.6082 1185.1185 1187.4770 1232.6594 1252.1301 1290.9283 1295.0601 1305.4531 1320.7887 1372.4421 1372.5276 1406.0050 1406.0661 1471.3364 1477.2747 1487.3560 1495.2977 1553.1455 1563.1755 1590.0180 1594.5592 1598.2494 1598.8870 1609.9502 1621.0451 3144.8389 3144.8524 3164.5159 3164.5353 3175.7903 3175.8015 3183.8090 3183.8323 3283.2476 3288.7625 14.9406 8.8691 11.9174 5.5329 10.2189 6.0485 13.9519 9.2250 10.7002 9.4689 9.7935 9.7903 18.1318 12.9845 8.9202 8.8102 11.5300 9.5034 13.9566 11.5476 6.7811 7.5390 6.4900 5.6677 9.6470 10.0739 3.0008 2.9909 10.1068 11.3637 5.2008 3.1627 3.8483 8.2517 6.9395 8.9900 7.2061 7.6313 7.3882 6.6021 3.8267 3.9133 7.3059 7.7000 8.6400 4.2159 1.4379 1.5607 1.3276 1.2780 1.5477 1.7158 6.3505 3.3448 3.7123 1.3561 1.3692 1.3559 1.3555 3.9727 3.9726 8.6000 2.7912 2.8064 1.3346 1.3246 4.8045 2.5282 1.1478 1.4417 3.2328 4.7235 1.5855 1.3339 2.2672 3.7107 5.8123 5.8200 3.7750 3.7781 2.3878 2.2518 2.7950 3.5549 3.5427 5.2832 4.5186 4.1674 5.5539 5.7596 11.0311 11.3661 1.0902 1.0902 1.0889 1.0889 1.0962 1.0962 1.0978 1.0978 1.0736 1.0741 0.0014 0.0035 0.0098 0.0050 0.0100 0.0155 0.0485 0.0585 0.0936 0.0969 0.1217 0.1387 0.3402 0.2681 0.2393 0.2645 0.4011 0.3819 0.7319 0.6138 0.3808 0.4455 0.4882 0.4631 0.8285 0.9524 0.3021 0.3013 1.0476 1.3832 0.7122 0.4542 0.5894 1.5215 1.4006 1.9051 1.6278 1.7813 1.7400 1.6713 1.1113 1.1443 2.2920 2.4906 2.8851 1.4576 0.5209 0.5898 0.5182 0.5006 0.6117 0.6877 2.7759 1.5022 1.7217 0.7145 0.7236 0.7325 0.7325 2.3182 2.3201 5.0717 1.8966 1.9087 0.9752 0.9705 3.8310 2.0622 0.9498 1.1978 2.8941 4.3632 1.5568 1.3181 2.2765 3.8139 6.4504 6.4597 4.3968 4.4008 3.0456 2.8953 3.6430 4.6831 5.0351 7.6061 6.7306 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