Gaussian 09 GINC-KIMIK2029 CBGUSER 000175269 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.0893999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,7,8,15,16,11,12,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s5s7;s6s8;s3s7s9;s4s8s10;s1s11;s2s12s15;s9;s10;s17;s18s19;s5;s6;s17;s18;s5;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20280.inp" -scrdir="/scratch/" chk=000175269.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000175269 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 35 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 15 17 17 18 18 19 19 20 21 21 21 22 22 22 15 16 13 14 11 21 25 12 22 26 8 11 13 12 14 10 13 17 14 18 15 16 16 19 23 20 24 20 27 28 29 30 31 32 33 34 1.7418 1.7419 1.2245 1.2246 1.4176 1.4262 1.0151 1.4176 1.4263 1.0171 1.3965 1.4 1.4771 1.4001 1.4772 1.3964 1.4772 1.4001 1.4772 1.4 1.3951 1.3952 1.3933 1.3953 1.0866 1.3952 1.0867 1.3933 1.0862 1.0861 1.0956 1.0956 1.0937 1.0945 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 21 12 12 22 8 8 11 7 7 12 10 10 13 9 9 14 5 5 7 6 6 8 3 3 7 4 4 8 1 1 11 2 2 12 9 9 19 10 10 20 17 17 20 18 18 19 5 5 5 29 29 30 6 6 6 32 32 33 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 21 21 21 22 22 22 22 22 22 21 25 25 22 26 26 11 13 13 12 14 14 13 17 17 14 18 18 7 15 15 8 16 16 7 9 9 8 10 10 11 16 16 12 15 15 19 23 23 20 24 24 20 27 27 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 122.6519 115.1485 115.9882 122.6542 112.8779 114.771 119.9141 120.4767 119.6093 119.9166 120.4771 119.6063 120.4822 119.9096 119.6082 120.473 119.9237 119.6033 121.5077 118.5104 119.9819 121.5103 118.5153 119.9745 122.6393 118.3147 119.046 122.6387 118.3162 119.0451 119.3462 120.5492 120.1047 119.3406 120.5511 120.1083 119.979 121.5069 118.514 119.9792 121.5038 118.5169 120.1025 119.9407 119.9568 120.1059 119.9411 119.953 109.2753 113.0128 111.3736 106.7468 106.5176 109.6045 111.298 111.889 109.9618 108.0487 107.5754 107.9059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 25 25 11 11 11 25 25 25 22 22 26 26 12 12 12 26 26 26 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 13 13 17 17 10 10 17 17 10 10 13 13 9 9 18 18 9 9 14 14 5 5 7 7 6 6 8 8 1 1 11 11 9 9 23 23 10 10 24 24 17 17 27 27 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 21 21 21 21 21 21 12 12 12 12 22 22 22 22 22 22 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 7 15 7 15 29 30 31 29 30 31 8 16 8 16 32 33 34 32 33 34 12 14 12 14 5 15 5 15 3 9 3 9 6 16 6 16 4 10 4 10 14 18 14 18 3 7 3 7 19 23 19 23 4 8 4 8 20 24 20 24 1 16 1 16 2 15 2 15 2 12 2 12 20 27 20 27 19 28 19 28 18 28 18 28 -120.0925 59.9187 31.0437 -148.9451 133.4821 14.7848 -109.1112 -17.4316 -136.129 99.9751 89.9214 -90.0593 -54.2292 125.7901 64.7171 -56.2805 -176.1781 -151.7432 87.2592 -32.6384 0.0284 -179.9612 -179.9747 0.0358 179.9841 -0.0272 -0.0129 179.9758 179.9951 -0.022 -0.0079 179.975 -179.9945 -0.0141 -0.0049 179.9755 179.9534 -0.0266 -0.0362 179.9839 0.0105 -179.9871 179.9792 -0.0184 179.982 -0.0016 0.0132 -179.9704 0.0186 -179.9851 179.9876 -0.0161 -179.9779 0.003 0.0198 -179.9994 0.0079 179.9989 -179.9897 0.0013 0.0022 -179.9993 -179.9869 0.0117 -0.0187 179.9795 -179.9998 -0.0015 -0.0006 -179.9988 -179.9991 0.0027 -0.0081 179.9965 179.9954 0.0001 0.0025 179.9989 -179.9888 0.0076 -0.0024 -179.9988 179.9929 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 11679 LenP2D= 37004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.47D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00352 0.00582 0.01151 0.01335 0.01492 0.01625 0.01727 0.01748 0.01831 0.01846 0.01880 0.02025 0.02093 0.02107 0.02118 0.02124 0.02145 0.02157 0.02160 0.02168 0.02388 0.02521 0.03481 0.03968 0.05675 0.06839 0.07291 0.07399 0.07924 0.07984 0.14794 0.15224 0.15861 0.15982 0.16000 0.16000 0.16006 0.16027 0.16089 0.16115 0.16663 0.17377 0.21580 0.21999 0.22554 0.22618 0.23847 0.24393 0.24547 0.24711 0.24920 0.24997 0.25021 0.25461 0.26694 0.28486 0.30031 0.30488 0.31195 0.33234 0.33737 0.34005 0.34159 0.34218 0.34328 0.34385 0.34667 0.35186 0.35202 0.35254 0.35269 0.36046 0.36121 0.37412 0.39844 0.40630 0.41355 0.41910 0.42582 0.43382 0.43755 0.44799 0.45065 0.45588 0.45918 0.46049 0.46380 0.46646 0.48354 0.51083 0.57257 0.77679 0.90338 0.96955 1.16111 RFO step: Lambda=-4.39997538D-07. 1 2 0.00083833 0.00000054 0.00000107 0.00000098 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 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 3.43298 3.43271 2.46723 2.46820 2.59186 2.77428 1.99766 2.59191 2.77378 1.99849 2.73466 2.74871 2.77736 2.74871 2.77692 2.68683 2.79154 2.68367 2.79121 2.68368 2.73711 2.73683 2.63318 2.65671 2.06692 2.65679 2.06692 2.68659 2.06990 2.06994 2.08534 2.08527 2.08647 2.08692 2.08514 2.08553 2.28590 1.92725 2.05637 2.28578 1.92689 2.05711 2.11058 2.09730 2.07481 2.11043 2.09751 2.07476 2.10454 2.09017 2.08847 2.10419 2.09004 2.08895 2.07679 2.17615 2.02963 2.07685 2.17611 2.02958 2.13771 2.06458 2.08090 2.13731 2.06466 2.08121 2.08362 2.06077 2.13470 2.08298 2.06105 2.13504 2.09716 2.06056 2.12547 2.09707 2.06053 2.12559 2.09584 2.09473 2.09262 2.09609 2.09444 2.09266 1.86624 1.95885 1.97003 1.88967 1.88996 1.88649 1.97016 1.95939 1.86665 1.88609 1.88962 1.88927 -2.87592 0.30500 0.08090 -3.02137 2.77514 0.70549 -1.43160 -0.17052 -2.24017 1.90593 2.87716 -0.30459 -0.08147 3.01997 1.43676 -0.70030 -2.77004 -1.89894 2.24718 0.17744 0.00022 -3.10767 3.10769 -0.00020 3.04358 -0.13409 -0.06432 3.04120 -3.10877 0.02896 -0.00061 3.13712 -3.04421 0.13421 0.06411 -3.04066 3.10929 -0.02836 0.00071 -3.13693 0.00065 -3.13922 3.14008 0.00021 3.10859 -0.02930 -0.03085 3.11445 0.00014 -3.14070 3.13960 -0.00125 -3.10956 0.02825 0.03031 -3.11507 -0.00042 3.14087 -3.14030 0.00099 0.19625 -3.04445 -2.90698 0.13551 -0.19701 3.04390 2.90542 -0.13687 0.00126 3.04474 -3.04246 0.00102 -0.00029 3.14105 3.14053 -0.00132 0.00028 -3.14102 -3.14100 0.00088 0.00008 3.14138 -3.14126 0.00004 0.00001 -0.00004 0.00008 -0.00028 -0.00003 -0.00003 0.00004 -0.00008 0.00010 -0.00008 0.00010 0.00000 -0.00005 0.00007 0.00011 -0.00001 0.00001 -0.00002 0.00009 -0.00002 0.00001 0.00015 0.00006 0.00004 0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00005 0.00005 -0.00001 -0.00005 0.00002 0.00004 0.00008 -0.00003 -0.00005 0.00001 0.00005 -0.00006 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00005 0.00004 -0.00006 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00008 -0.00002 -0.00006 -0.00007 0.00005 0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 -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 0.00001 -0.00005 -0.00006 -0.00003 0.00003 -0.00004 -0.00009 0.00004 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00008 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00007 -0.00001 0.00004 0.00034 -0.00017 0.00016 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00019 0.00017 0.00004 -0.00001 0.00004 -0.00003 0.00006 -0.00003 -0.00003 -0.00002 0.00004 0.00000 0.00012 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00001 0.00007 0.00000 -0.00009 0.00004 -0.00005 0.00003 -0.00041 -0.00070 0.00019 -0.00010 0.00056 0.00058 0.00053 -0.00008 -0.00006 -0.00011 0.00200 0.00262 -0.00033 0.00029 -0.00256 -0.00267 -0.00265 -0.00012 -0.00023 -0.00021 0.00004 0.00015 0.00018 0.00029 -0.00021 0.00006 -0.00035 -0.00008 0.00011 0.00019 0.00025 0.00032 0.00032 -0.00025 0.00021 -0.00036 -0.00034 -0.00069 -0.00023 -0.00058 -0.00015 0.00002 -0.00018 -0.00001 -0.00018 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0.00005 -0.00006 0.00022 -0.00005 -0.00001 0.00029 0.00008 0.00008 0.00001 0.00008 0.00002 0.00001 0.00002 0.00002 0.00007 0.00003 0.00006 -0.00010 0.00005 -0.00002 -0.00011 0.00012 0.00025 0.00024 -0.00002 -0.00007 -0.00001 0.00016 -0.00015 -0.00002 -0.00008 0.00009 0.00001 0.00003 -0.00003 0.00016 -0.00001 -0.00015 0.00013 -0.00014 0.00002 -0.00009 0.00009 0.00003 -0.00002 0.00009 -0.00007 0.00021 0.00001 -0.00022 -0.00022 0.00016 0.00005 0.00028 -0.00016 -0.00010 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00009 0.00000 0.00005 -0.00003 -0.00008 -0.00005 0.00003 -0.00014 -0.00029 0.00021 0.00004 0.00016 -0.00066 -0.00097 0.00113 0.00081 -0.00023 -0.00026 -0.00023 -0.00211 -0.00214 -0.00211 -0.00002 0.00081 -0.00098 -0.00016 0.00079 0.00060 0.00067 0.00182 0.00163 0.00170 -0.00012 0.00011 -0.00009 0.00014 -0.00049 -0.00021 -0.00053 -0.00025 0.00065 0.00059 0.00068 0.00063 0.00088 0.00012 0.00065 -0.00011 -0.00031 -0.00094 -0.00008 -0.00071 -0.00029 0.00003 -0.00045 -0.00013 -0.00057 -0.00052 -0.00041 -0.00036 0.00019 0.00006 0.00003 -0.00010 0.00041 0.00102 0.00010 0.00070 -0.00003 -0.00003 0.00028 0.00029 0.00095 0.00087 0.00065 0.00056 -0.00044 -0.00058 0.00037 0.00022 -0.00086 -0.00069 -0.00075 -0.00059 -0.00007 0.00002 0.00006 0.00016 0.00014 0.00009 0.00014 0.00008 -0.00009 -0.00003 -0.00019 -0.00013 3.43299 3.43256 2.46723 2.46777 2.59176 2.77419 1.99769 2.59181 2.77403 1.99823 2.73485 2.74871 2.77726 2.74871 2.77725 2.68679 2.79159 2.68361 2.79143 2.68363 2.73710 2.73712 2.63326 2.65678 2.06693 2.65687 2.06694 2.68660 2.06992 2.06996 2.08541 2.08530 2.08653 2.08682 2.08519 2.08551 2.28579 1.92737 2.05662 2.28602 1.92686 2.05704 2.11057 2.09747 2.07466 2.11042 2.09743 2.07485 2.10454 2.09020 2.08844 2.10436 2.09003 2.08880 2.07692 2.17601 2.02965 2.07676 2.17620 2.02961 2.13769 2.06467 2.08082 2.13752 2.06467 2.08099 2.08340 2.06093 2.13475 2.08326 2.06088 2.13494 2.09717 2.06059 2.12543 2.09710 2.06055 2.12553 2.09581 2.09475 2.09262 2.09605 2.09448 2.09265 1.86633 1.95886 1.97008 1.88964 1.88988 1.88643 1.97019 1.95925 1.86636 1.88630 1.88967 1.88943 -2.87658 0.30403 0.08202 -3.02055 2.77491 0.70522 -1.43183 -0.17262 -2.24231 1.90382 2.87714 -0.30378 -0.08245 3.01982 1.43756 -0.69970 -2.76937 -1.89712 2.24881 0.17914 0.00010 -3.10756 3.10760 -0.00006 3.04309 -0.13429 -0.06485 3.04096 -3.10812 0.02955 0.00007 3.13775 -3.04332 0.13433 0.06476 -3.04076 3.10898 -0.02930 0.00064 -3.13764 0.00036 -3.13920 3.13963 0.00007 3.10802 -0.02982 -0.03126 3.11409 0.00033 -3.14064 3.13962 -0.00135 -3.10915 0.02927 0.03041 -3.11436 -0.00045 3.14085 -3.14002 0.00128 0.19720 -3.04359 -2.90633 0.13607 -0.19744 3.04332 2.90578 -0.13664 0.00040 3.04404 -3.04321 0.00043 -0.00036 3.14107 3.14059 -0.00116 0.00042 -3.14094 -3.14087 0.00097 -0.00001 3.14134 -3.14145 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000039 0.004042 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.316206e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 15 17 17 18 18 19 19 20 21 21 21 22 22 22 15 16 13 14 11 21 25 12 22 26 8 11 13 12 14 10 13 17 14 18 15 16 16 19 23 20 24 20 27 28 29 30 31 32 33 34 1.8167 1.8165 1.3056 1.3061 1.3716 1.4681 1.0571 1.3716 1.4678 1.0576 1.4471 1.4546 1.4697 1.4546 1.4695 1.4218 1.4772 1.4201 1.477 1.4201 1.4484 1.4483 1.3934 1.4059 1.0938 1.4059 1.0938 1.4217 1.0953 1.0954 1.1035 1.1035 1.1041 1.1043 1.1034 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 11 21 12 12 22 8 8 11 7 7 12 10 10 13 9 9 14 5 5 7 6 6 8 3 3 7 4 4 8 1 1 11 2 2 12 9 9 19 10 10 20 17 17 20 18 18 19 5 5 5 29 29 30 6 6 6 32 32 33 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 21 21 21 22 22 22 22 22 22 21 25 25 22 26 26 11 13 13 12 14 14 13 17 17 14 18 18 7 15 15 8 16 16 7 9 9 8 10 10 11 16 16 12 15 15 19 23 23 20 24 24 20 27 27 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 130.9725 110.4232 117.8211 130.9654 110.4024 117.8638 120.9276 120.1665 118.8776 120.9189 120.1785 118.8751 120.5812 119.7581 119.6606 120.5614 119.7505 119.688 118.9911 124.684 116.2894 118.9945 124.6818 116.2866 122.4815 118.2915 119.2266 122.4587 118.2962 119.2447 119.3826 118.0734 122.3091 119.3459 118.0892 122.3289 120.1583 118.0614 121.7803 120.1532 118.0596 121.7871 120.0827 120.0189 119.8983 120.0971 120.0024 119.9005 106.9276 112.2341 112.8742 108.2699 108.2866 108.0878 112.8818 112.2649 106.9514 108.0648 108.2674 108.2471 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 25 25 11 11 11 25 25 25 22 22 26 26 12 12 12 26 26 26 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 13 13 17 17 10 10 17 17 10 10 13 13 9 9 18 18 9 9 14 14 5 5 7 7 6 6 8 8 1 1 11 11 9 9 23 23 10 10 24 24 17 17 27 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 21 21 21 21 21 21 12 12 12 12 22 22 22 22 22 22 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 7 15 7 15 29 30 31 29 30 31 8 16 8 16 32 33 34 32 33 34 12 14 12 14 5 15 5 15 3 9 3 9 6 16 6 16 4 10 4 10 14 18 14 18 3 7 3 7 19 23 19 23 4 8 4 8 20 24 20 24 1 16 1 16 2 15 2 15 2 12 2 12 20 27 20 27 19 28 19 28 18 28 18 -164.7781 17.4753 4.635 -173.1117 159.004 40.4213 -82.0245 -9.7698 -128.3525 109.2017 164.8491 -17.4515 -4.6676 173.0318 82.3205 -40.1242 -158.7117 -108.8015 128.7538 10.1663 0.0126 -178.0562 178.0573 -0.0115 174.3841 -7.6825 -3.6854 174.248 -178.1194 1.6592 -0.0349 179.7438 -174.4203 7.6896 3.6732 -174.2169 178.149 -1.6248 0.041 -179.7328 0.037 -179.8643 179.9132 0.0119 178.1089 -1.679 -1.7674 178.4447 0.0082 -179.949 179.8856 -0.0716 -178.1648 1.6185 1.7366 -178.4802 -0.0239 179.9588 -179.9261 0.0567 11.2442 -174.4343 -166.5574 7.764 -11.2876 174.4024 166.4681 -7.8419 0.0724 174.4505 -174.32 0.0582 -0.0165 179.9688 179.9391 -0.0756 0.0158 -179.9673 -179.9663 0.0506 0.0045 179.9876 -179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.0893999999998 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,7,8,15,16,11,12,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s5s7;s6s8;s3s7s9;s4s8s10;s1s11;s2s12s15;s9;s10;s17;s18s19;s5;s6;s17;s18;s5;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164064 0.000000 5.351642 6.748637 0.000000 6.748646 5.351805 5.342250 0.000000 2.938075 5.141730 2.576090 6.057919 0.000000 5.141662 2.938156 6.057816 2.576139 5.627105 0.000000 4.018807 4.535464 2.373248 3.618516 2.458497 3.728640 0.000000 4.535367 4.018913 3.618404 2.373358 3.728633 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97482 1.00909 1.09507 0.91154 1.78718 1.79925 1.80182 0.22811 0.22697 0.22745 0.73089 0.88629 0.91090 0.60321 0.81635 0.94426 0.74383 1.22402 0.97482 1.00916 1.09671 0.90631 1.78819 1.79821 1.80168 0.22802 0.22712 0.22749 0.74384 0.87246 0.90864 0.61964 0.79987 0.94313 1.13240 0.85926 0.96554 0.85247 1.35297 1.08166 0.98145 0.43506 0.19582 0.35875 1.13242 0.85921 0.96825 0.85329 1.36023 1.08393 0.96510 0.41655 0.19304 0.34753 1.15904 0.83127 0.81180 0.72950 1.13655 0.92705 1.06973 0.32503 0.10436 0.30515 1.15902 0.83130 0.80795 0.72495 1.25213 0.91112 0.97747 0.43244 0.09773 0.18283 1.17419 0.81364 0.74498 0.46134 0.91427 0.93071 0.82202 -0.02950 -0.25246 0.23896 1.17423 0.81361 0.74874 0.45993 0.92292 0.93182 0.80051 -0.01864 -0.34581 0.23492 1.17429 0.81364 0.75449 0.45744 0.92535 0.93478 0.77976 -0.05627 -0.29813 0.22184 1.17429 0.81364 0.75425 0.45481 0.92697 0.93309 0.78082 -0.06292 -0.30811 0.22197 1.17432 0.81376 0.76020 0.31165 0.93853 0.85461 0.80435 -0.25931 -0.04359 0.18423 1.17430 0.81378 0.75728 0.32292 0.92832 0.86582 0.80644 -0.13306 -0.06677 0.18274 1.17444 0.81355 0.78480 0.34284 0.95108 0.87662 0.71163 0.27573 0.10038 0.17491 1.17445 0.81353 0.78586 0.34520 0.95060 0.88081 0.70635 0.30818 0.10112 0.17872 1.17432 0.81373 0.73631 0.71977 0.83626 0.91608 0.85735 -0.00297 0.19311 0.25757 1.17437 0.81368 0.73893 0.73701 0.85333 0.90743 0.83474 0.03098 0.12997 0.24883 1.17435 0.81394 0.75555 0.54689 0.92182 0.97322 0.73479 0.03785 0.21936 0.21336 1.17435 0.81394 0.75561 0.54760 0.92183 0.97400 0.73351 0.03969 0.22092 0.21175 1.17439 0.81407 0.75772 0.52528 0.94839 0.93280 0.74084 0.11151 -0.00982 0.23478 1.17439 0.81407 0.75762 0.52425 0.94970 0.93114 0.74191 0.12286 -0.02024 0.23503 1.17419 0.81440 0.73292 0.69315 0.93461 0.91729 0.86374 0.19701 0.18400 0.15061 1.17421 0.81437 0.73422 0.67948 0.96248 0.90397 0.84409 0.21419 0.18373 0.14044 0.51433 0.19211 0.51420 0.19184 0.48581 0.17519 0.49629 0.19790 0.51954 0.23599 0.51957 0.23580 0.51635 0.24910 0.51481 0.25035 0.51740 0.24050 0.51730 0.25499 0.51883 0.25392 0.51636 0.25934 -2.4607 -0.8539 0.7679 2.7155 -130.8871 -136.9152 -139.5269 -2.6513 3.3283 -1.1494 4.8893 -1.1388 -3.7505 -2.6513 3.3283 -1.1494 -307.4247 -12.0919 -2.3876 -46.0100 -15.4230 11.3005 -49.3489 0.1489 6.7389 -2.1187 -6297.0907 -3101.0402 -267.4813 -22.9724 27.4438 -28.7181 -14.0261 20.9775 -7.8160 -1611.5144 -1234.0958 -574.2759 -3.5108 36.0915 -2.2696 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 0 323.0893999999998 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,7,8,15,16,11,12,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s5s7;s6s8;s3s7s9;s4s8s10;s1s11;s2s12s15;s9;s10;s17;s18s19;s5;s6;s17;s18;s5;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103641 0.000000 5.511455 6.894717 0.000000 6.894842 5.509544 5.532983 0.000000 3.164087 5.255373 2.527305 6.146500 0.000000 5.255104 3.162991 6.146372 2.526573 5.673840 0.000000 4.138374 4.648785 2.434258 3.732748 2.435307 3.760540 0.000000 4.649438 4.137590 3.732490 2.434231 3.760530 2.435375 1.447122 0.000000 6.639456 6.962745 2.390602 3.685578 4.307997 5.159770 2.542120 2.918668 0.000000 6.963835 6.638288 3.685345 2.390937 5.160080 4.307733 2.919005 2.542003 1.421810 0.000000 2.824916 4.136289 2.878484 4.956144 1.371551 4.309798 1.454554 2.524590 3.865258 4.373096 0.000000 4.136351 2.824148 4.956021 2.877995 4.309737 1.371579 2.524482 1.454555 4.372760 3.865050 2.942082 0.000000 5.320959 6.113840 1.305600 4.229428 2.831566 4.960913 1.469714 2.528196 1.477220 2.518103 2.518060 3.865746 0.000000 6.114316 5.319669 4.228892 1.306116 4.960770 2.831472 2.528147 1.469483 2.517699 1.477042 3.865697 2.517829 2.924377 0.000000 1.816656 2.761326 4.317879 5.133312 2.497995 3.761096 2.465737 2.845486 5.006068 5.200247 1.448415 2.489481 3.813279 4.314476 0.000000 2.761229 1.816514 5.133335 4.317222 3.761056 2.497864 2.845177 2.465576 5.199843 5.005783 2.489374 1.448268 4.314397 3.812854 1.393420 0.000000 7.816299 8.358439 2.800306 4.848906 5.178209 6.548030 3.837782 4.338732 1.420138 2.458194 5.022882 5.792877 2.505048 3.815072 6.279484 6.585828 0.000000 8.359615 7.815172 4.848467 2.801027 6.548289 5.178151 4.339078 3.837823 2.458104 1.420142 5.793218 5.022857 3.815344 2.505245 6.586307 6.279333 2.831390 0.000000 9.067959 9.306921 4.205857 5.055958 6.550269 7.139461 4.991356 5.193242 2.449353 2.832195 6.285199 6.609453 3.796208 4.309210 7.454238 7.585657 1.405868 2.449976 0.000000 9.308022 9.066719 5.055146 4.206626 7.139464 6.550194 5.193344 4.991219 2.831951 2.449331 6.609553 6.285056 4.309139 3.796276 7.585937 7.453923 2.449762 1.405910 1.421681 0.000000 3.030112 5.729772 3.744004 7.494605 1.468088 6.736663 3.847779 5.082399 5.724859 6.603518 2.583989 5.393670 4.254376 6.354389 3.178699 4.551993 6.499740 7.988669 7.890705 8.549479 0.000000 5.728414 3.028738 7.494421 3.743229 6.736431 1.467820 5.082215 3.847658 6.603196 5.724553 5.393454 2.583697 6.354433 4.254244 4.551506 3.178233 7.988452 6.499667 8.549547 7.890688 7.618505 0.000000 7.841529 8.777528 2.434277 5.804665 4.957798 7.283467 4.146505 4.945076 2.162063 3.436471 5.096964 6.382806 2.684641 4.677731 6.465019 6.984592 1.093767 3.924812 2.189175 3.453400 6.149631 8.720387 0.000000 8.778694 7.840471 5.804312 2.435121 7.283803 4.957887 4.945534 4.146729 3.436396 2.162047 6.383254 5.097113 4.678100 2.685076 6.985185 6.465029 3.924812 1.093766 3.453604 2.189283 8.720684 6.149691 5.017967 0.000000 4.198838 6.110456 1.579109 6.134843 1.057116 6.095447 2.463254 3.906256 3.689786 4.758734 2.002631 4.764090 2.260770 4.866658 3.364557 4.491030 4.350048 6.075160 5.749472 6.487353 2.172878 7.287547 4.001608 6.920024 0.000000 6.110575 4.197868 6.134348 1.577773 6.095431 1.057555 3.906147 2.463110 4.757981 3.688991 4.764160 2.002745 4.866524 2.260305 4.491244 3.364557 6.074464 4.349436 6.486877 5.748892 7.287814 2.173458 6.919303 4.001141 6.351328 0.000000 9.981157 10.363420 4.859318 6.126125 7.317753 8.234730 5.964777 6.262161 3.442523 3.927532 7.191813 7.688672 4.675193 5.404534 8.422162 8.627297 2.171873 3.440130 1.095344 2.184811 8.592957 9.643121 2.529970 4.360574 6.436480 7.575332 0.000000 10.364530 9.979840 6.125342 4.860009 8.234749 7.317627 6.262269 5.964632 3.927310 3.442424 7.688781 7.191649 5.404485 4.675252 8.627581 8.421835 3.439999 2.171752 2.184852 1.095365 9.643046 8.592897 4.360471 2.529861 7.575835 6.435833 2.513704 0.000000 4.124820 6.806075 3.712415 8.125466 2.077601 7.608525 4.437138 5.775120 5.922593 6.964321 3.384872 6.263901 4.507940 6.923325 4.200744 5.550097 6.481759 8.291397 7.879083 8.689199 1.103515 8.552925 5.968545 9.110669 2.292206 8.076281 8.467391 9.768770 0.000000 2.823447 5.420635 4.457948 7.617310 2.144514 6.612429 4.187034 5.245008 6.232063 6.974399 2.874223 5.343078 4.796139 6.570131 3.125814 4.402377 7.104226 8.366194 8.461908 9.022484 1.103479 7.331659 6.840159 9.021605 2.960095 7.250034 9.211154 10.108180 1.788546 0.000000 2.777351 5.747729 4.425600 8.045290 2.152787 7.136373 4.439220 5.613787 6.395476 7.245947 3.104161 5.800074 4.923722 6.935568 3.418181 4.801360 7.178299 8.639012 8.569698 9.221686 1.104114 7.960818 6.816820 9.349680 2.872231 7.750605 9.268284 10.315571 1.789249 1.786973 0.000000 5.751398 2.780810 8.046601 4.422673 7.139287 2.152828 5.615188 4.439970 7.245405 6.394203 5.802766 3.105846 6.936577 4.922738 4.804819 3.421572 8.638258 7.176372 9.220471 8.567804 7.964902 1.104350 9.349291 6.814405 7.752932 2.870843 10.314279 9.265899 8.961297 7.715112 8.162734 0.000000 5.414720 2.817415 7.617557 4.459693 6.610943 2.144600 5.244790 4.187345 6.975727 6.233826 5.341603 2.873119 6.570845 4.797765 4.399115 3.122506 8.367914 7.106769 9.024982 8.464608 7.329763 1.103410 9.022950 6.843086 7.249009 2.962645 10.110794 9.214083 8.263548 6.893972 7.707813 1.786849 0.000000 6.804018 4.123560 8.124624 3.712554 7.607298 2.077756 5.774529 4.436896 6.963954 5.922522 6.262927 3.384408 6.922998 4.508212 5.548914 4.199854 8.291217 6.482220 8.689557 7.879596 8.551452 1.103617 9.110257 5.969409 8.075159 2.293815 9.769131 8.468005 9.440445 8.262866 8.956439 1.789307 1.788316 0.000000 0.3746191 0.1806372 0.1232807 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= 250 250 250 250 250 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 11580 LenP2D= 36471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 249 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1795.26102607605 -1794.64572910853 0.615296967525 -1794.68957193683 -0.043842828298 -1795.38150743135 -0.691935494519 -1795.61771400018 -0.236206568830 -1795.62449419849 -0.006780198315 -1795.63577822571 -0.011284027222 -1795.63748291142 -0.001704685709 -1795.63763290446 -0.000149993032 -1795.63765058187 -0.000017677418 -1795.63765241931 -0.000001837435 -1795.63765263203 -0.000000212721 -1795.63779391810 -0.000141286066 -1795.63779431171 -0.000000393618 -1795.63779338711 0.000000924605 -1795.63779461000 -0.000001222890 -1795.63779462161 -0.000000011608 -1795.63779462316 -0.000000001553 -1795.63779462325 -0.000000000089 -1795.63779462327 -0.000000000027 -1795.63779462334 -0.000000000061 -1795.63779462332 0.000000000013 -1795.63779462 22 1.790575775077e+03 -8.337682518703e+03 2.696758062130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.68121594e-01 -3.35941214e-01 3.02120881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 8 8 7 7 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 0.026544690 -0.011317839 -0.004238645 0.021827601 0.014101142 -0.001270562 -0.004214248 -0.081791138 -0.003330336 -0.009771622 0.073481946 -0.003071549 -0.006289278 0.031246937 -0.019785040 0.012118608 -0.008119345 -0.036816539 -0.018986765 -0.008571057 -0.008580954 -0.007384637 0.004825697 -0.006191506 0.003546747 -0.003869988 0.003079740 0.002825835 0.003197836 0.001466820 0.001839119 -0.051016258 0.000499311 -0.005039122 0.035430805 0.005267206 -0.000710460 0.057970093 0.000082243 -0.002053653 -0.047046053 0.001164327 0.001668635 0.016899719 0.006969513 0.002016089 -0.014774164 0.007253656 -0.007346155 -0.010247344 -0.000076456 -0.007979766 0.009628704 -0.000237112 -0.005952725 -0.010903476 0.000218247 -0.006730022 0.010479677 0.000069184 0.012760834 -0.019273003 0.011039559 0.005383215 0.006656397 0.017113619 0.006113675 -0.004641733 -0.000184530 0.005873935 0.004992022 -0.000255429 -0.008895864 0.001191527 0.005673388 -0.007682970 0.001005154 0.003227507 -0.005084121 -0.003590663 0.000232858 -0.005333920 0.003315482 0.000178503 -0.005689185 -0.004860970 0.003299107 0.002909117 0.003481475 0.002650683 0.010387404 -0.002995820 0.002728380 0.007498095 -0.000301979 0.004559473 -0.008182834 0.000488668 0.008890864 0.000013747 0.004927549 -0.001625526 0.081791138 0.017152821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1795.70174111144 -1795.70180076690 -0.000059655461 -1795.70177033472 0.000030432180 -1795.70180014833 -0.000029813616 -1795.70180208695 -0.000001938618 -1795.70198168628 -0.000179599330 -1795.70198214889 -0.000000462606 -1795.70198174259 0.000000406302 -1795.70198220296 -0.000000460371 -1795.70198221443 -0.000000011475 -1795.70198222965 -0.000000015219 -1795.70198222998 -0.000000000332 -1795.70198223009 -0.000000000109 -1795.70198223012 -0.000000000029 -1795.70198223 14 1.788913406152e+03 -8.255991121734e+03 2.656812875714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 -100.727947 -100.727930 -18.753529 -18.753509 -14.027881 -14.027863 -9.998113 -9.997749 -9.989196 -9.989164 -9.987394 -9.987363 -9.937708 -9.937482 -9.936533 -9.936518 -9.926522 -9.926236 -9.919624 -9.919340 -9.914454 -9.914428 -9.207129 -9.207083 -7.033259 -7.033245 -7.019200 -7.019190 -7.018240 -7.018220 -0.946012 -0.943578 -0.882794 -0.871785 -0.831947 -0.797764 -0.788702 -0.776106 -0.723987 -0.707953 -0.692850 -0.686175 -0.655750 -0.629462 -0.611563 -0.589609 -0.578786 -0.559836 -0.528443 -0.498699 -0.489498 -0.486208 -0.476031 -0.444140 -0.439343 -0.430707 -0.426891 -0.423735 -0.412640 -0.405475 -0.403142 -0.392468 -0.387730 -0.386723 -0.379569 -0.370625 -0.369242 -0.363114 -0.352741 -0.350403 -0.350056 -0.328022 -0.323574 -0.317734 -0.307597 -0.302608 -0.298878 -0.292621 -0.271922 -0.246270 -0.237205 -0.235572 -0.229789 -0.218381 -0.211708 -0.174075 -0.132369 -0.084670 -0.068548 -0.059656 -0.034761 -0.009371 0.010518 0.011879 0.075696 0.084235 0.086086 0.090937 0.095112 0.102760 0.119625 0.127133 0.137069 0.143061 0.143981 0.152850 0.166135 0.169488 0.171125 0.171647 0.176952 0.186946 0.201007 0.202105 0.204529 0.210466 0.213948 0.220627 0.229541 0.233975 0.241519 0.244963 0.251699 0.256457 0.270776 0.277491 0.284774 0.289064 0.295281 0.297413 0.300971 0.302538 0.303217 0.308147 0.328733 0.332374 0.345526 0.349795 0.349826 0.354859 0.357994 0.359111 0.370353 0.374041 0.376721 0.380946 0.382885 0.388854 0.398236 0.411767 0.414392 0.417257 0.420371 0.433311 0.461262 0.469737 0.474130 0.475502 0.478466 0.485816 0.493779 0.500783 0.501106 0.510668 0.542190 0.543281 0.544512 0.565065 0.581366 0.587446 0.599726 0.604183 0.621951 0.640801 0.648216 0.659507 0.661291 0.672794 0.677781 0.683536 0.698208 0.722706 0.729542 0.751203 0.758645 0.796975 0.799368 0.817356 0.826881 0.848743 0.855027 0.869445 0.873486 0.895305 0.907403 0.933989 0.941662 0.952947 0.959854 0.968228 1.004068 1.025042 1.040893 1.042914 1.053577 1.058573 1.062189 1.062522 1.071180 1.076175 1.078373 1.133608 1.133640 1.162264 1.165129 1.171071 1.195014 1.223881 1.238891 1.251252 1.275456 1.282963 1.286826 1.309263 1.339793 1.436992 1.487001 1.560756 1.684918 1.754521 5.844536 5.874448 5.886080 5.887810 5.909845 6.027218 8.765592 8.948934 22.212830 22.430631 22.492241 22.532526 22.533088 22.569264 22.569493 22.581556 22.624652 22.645107 22.693380 22.715124 22.722105 22.732327 22.783074 22.793397 31.511289 31.542004 41.548328 41.580215 217.662373 217.870232 137.016742 137.016746 29.117127 29.117204 22.045112 22.045254 15.954813 15.955097 15.954407 15.956489 15.953755 15.955269 15.952939 15.952772 15.958052 15.958081 15.951574 15.951853 15.955446 15.955729 15.952792 15.954929 21.397995 21.397911 20.478477 20.478479 20.497279 20.497339 20.497607 20.497867 2.445220 2.501084 1.906491 1.952207 2.252873 1.617402 2.928881 1.757216 1.833254 1.741638 1.674554 1.955596 1.590065 1.788275 1.851909 1.645072 1.577421 1.508604 1.531856 1.651338 1.389705 1.652255 1.453429 1.668071 1.592618 1.671350 1.691971 1.404883 1.411004 1.054793 1.507757 1.524215 1.085805 1.275153 1.883004 1.307459 1.932064 1.304014 1.690449 1.922470 1.422916 1.269924 1.567492 1.762193 1.604975 2.000884 1.945099 1.930156 2.595271 1.703043 1.569366 1.301251 1.657987 2.399061 2.447294 1.771233 1.903846 1.819491 2.483225 1.583895 1.764059 2.601720 2.146152 1.954624 1.806657 1.611930 1.417837 1.532012 1.217476 1.334902 1.619041 1.162081 1.362641 1.292636 2.048014 1.446719 1.310862 1.367259 1.224929 1.322579 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22399 0.97506 1.00933 1.09482 0.92125 1.78543 1.80008 1.80177 0.22868 0.22710 0.22772 0.70286 0.89406 0.90717 0.62678 0.85362 0.95374 0.74385 1.22399 0.97506 1.00933 1.09482 0.92124 1.78727 1.79827 1.80173 0.22850 0.22728 0.22772 0.72673 0.87065 0.90675 0.65693 0.82388 0.95319 1.13247 0.85925 0.96075 0.89417 1.31723 1.02798 1.03701 0.45376 0.22643 0.41395 1.13247 0.85925 0.96073 0.89439 1.31622 1.02860 1.03718 0.45558 0.22483 0.41427 1.15914 0.83112 0.81953 0.75342 1.04353 0.95137 1.10870 0.21797 0.08730 0.42358 1.15914 0.83112 0.81954 0.75352 1.04950 0.94497 1.10900 0.22857 0.07597 0.42427 1.17423 0.81380 0.73582 0.52198 0.88546 0.90186 0.84504 -0.05497 -0.19391 0.25674 1.17423 0.81380 0.73585 0.52169 0.88740 0.90006 0.84498 -0.05603 -0.19305 0.25700 1.17433 0.81371 0.75216 0.47927 0.91467 0.92130 0.78038 -0.05107 -0.29317 0.22407 1.17433 0.81371 0.75217 0.47906 0.91695 0.91907 0.78041 -0.04718 -0.29757 0.22403 1.17437 0.81387 0.76084 0.33285 0.91595 0.85608 0.79795 -0.22343 -0.02340 0.17628 1.17437 0.81387 0.76085 0.33259 0.91328 0.85895 0.79778 -0.22116 -0.02591 0.17660 1.17450 0.81366 0.77641 0.38340 0.93749 0.84312 0.72519 0.22745 0.06887 0.19367 1.17450 0.81366 0.77639 0.38358 0.93616 0.84440 0.72516 0.23674 0.05869 0.19377 1.17442 0.81383 0.73344 0.73155 0.78700 0.90175 0.86067 -0.01670 0.10546 0.25985 1.17442 0.81383 0.73344 0.73146 0.80130 0.88772 0.86056 -0.00578 0.09504 0.25940 1.17438 0.81397 0.75535 0.55969 0.91122 0.96652 0.73304 0.04231 0.21208 0.21845 1.17438 0.81397 0.75535 0.55966 0.90988 0.96782 0.73304 0.04533 0.20919 0.21846 1.17442 0.81411 0.75630 0.53864 0.93844 0.92007 0.74222 0.10859 -0.00455 0.24134 1.17442 0.81411 0.75631 0.53861 0.94068 0.91780 0.74222 0.12447 -0.02057 0.24142 1.17425 0.81443 0.73346 0.69894 0.87491 0.87394 0.93964 0.15221 0.16024 0.20674 1.17425 0.81443 0.73342 0.69907 0.89226 0.85599 0.94029 0.16387 0.14818 0.20726 0.51030 0.19643 0.51030 0.19646 0.45277 0.17395 0.45255 0.17408 0.51546 0.24846 0.51546 0.24851 0.51254 0.25937 0.50990 0.24871 0.50965 0.24353 0.50958 0.24369 0.50991 0.24862 0.51250 0.25937 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 Cl Cl O O N N 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 0.022689 0.022785 -0.323006 -0.323523 -0.395655 -0.395595 0.113942 0.114066 0.284351 0.285012 0.418642 0.418779 -0.143755 -0.143031 -0.351271 -0.351399 -0.386997 -0.387096 -0.229589 -0.229478 -0.628756 -0.629030 0.293266 0.293240 0.373284 0.373374 0.236077 0.236030 0.228092 0.241390 0.246824 0.246728 0.241475 0.228134 0.00000 3.33253523e-01 1.65031213e-02 4.45909287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8470 0.0419 1.1334 1.4156 -127.6594 -129.6208 -143.0187 0.1155 4.5647 0.1702 5.7735 3.8121 -9.5857 0.1155 4.5647 0.1702 -253.9342 0.2454 -31.2309 7.9768 -13.3813 -15.0038 -37.1084 -2.3148 8.3845 -1.2954 -6569.0539 -3186.7536 -239.0966 -85.8556 -115.5583 -78.0759 2.6387 -181.4755 -3.1018 -1602.6636 -1277.2113 -616.4833 -2.9214 -15.0055 -32.4160 0 -1795.7019822 9.568E-9 7.15E-5 4.2924861,2.8342379,-7.126724,0.0858773,3.3937099,0.1265025 C01 [X(C16H12Cl2N2O2)] 0.3332535 0.0165031 0.4459093 @ -0.000010216 -0.000031462 -0.000015353 -0.000020163 -0.000041896 0.000024861 0.000029673 -0.000083048 0.000022200 -0.000015066 -0.000282963 -0.000021245 0.000048707 0.000012862 0.000073669 -0.000111514 -0.000167177 0.000011666 -0.000060699 -0.000067731 0.000003010 0.000042410 0.000013266 -0.000013341 -0.000040139 0.000027150 -0.000026590 -0.000041416 -0.000101032 -0.000055307 -0.000032883 -0.000067460 0.000011121 -0.000095839 0.000158073 -0.000067484 0.000025516 0.000054352 0.000019312 -0.000042482 0.000438231 0.000115855 0.000032215 -0.000012812 -0.000002992 0.000140691 0.000048763 0.000006521 0.000061849 -0.000000048 0.000023532 0.000064482 -0.000001467 0.000010958 -0.000033712 0.000009565 -0.000010426 -0.000035961 -0.000013883 -0.000001791 -0.000053131 0.000080679 -0.000021984 0.000066734 0.000134232 -0.000045659 0.000004942 -0.000010002 -0.000002989 -0.000001140 0.000008123 -0.000000230 -0.000026396 -0.000019401 -0.000087447 0.000086701 -0.000005317 -0.000029164 -0.000006124 -0.000009053 0.000007084 -0.000008695 -0.000002063 -0.000004579 0.000005946 -0.000024948 0.000024865 0.000037639 0.000009463 0.000004402 0.000018682 -0.000020712 -0.000010675 -0.000036526 0.000003765 0.000034234 0.000023309 -0.000016586 0.000031909 -0.000017394 -0.000019465 -0.000007942 323.0893999999998 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,7,8,15,16,11,12,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s5s7;s6s8;s3s7s9;s4s8s10;s1s11;s2s12s15;s9;s10;s17;s18s19;s5;s6;s17;s18;s5;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000175269 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.0893999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,7,8,15,16,11,12,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s5s7;s6s8;s3s7s9;s4s8s10;s1s11;s2s12s15;s9;s10;s17;s18s19;s5;s6;s17;s18;s5;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26261.inp" -scrdir="/scratch/" chk=000175269-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 000175269 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 35 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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| 0.000447 0.000074 0.012236 0.002769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2014.5628238233 260 600 260 86 86 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 34 34 34 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 0 323.0893999999998 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,7,8,15,16,11,12,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s5s7;s6s8;s3s7s9;s4s8s10;s1s11;s2s12s15;s9;s10;s17;s18s19;s5;s6;s17;s18;s5;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103640 0.000000 5.511455 6.894717 0.000000 6.894842 5.509544 5.532983 0.000000 3.164088 5.255373 2.527306 6.146500 0.000000 5.255104 3.162991 6.146372 2.526573 5.673839 0.000000 4.138375 4.648786 2.434258 3.732748 2.435307 3.760540 0.000000 4.649438 4.137590 3.732491 2.434231 3.760530 2.435375 1.447122 0.000000 6.639457 6.962745 2.390602 3.685578 4.307998 5.159770 2.542120 2.918668 0.000000 6.963835 6.638288 3.685346 2.390937 5.160080 4.307733 2.919005 2.542003 1.421810 0.000000 2.824916 4.136289 2.878485 4.956144 1.371551 4.309797 1.454554 2.524589 3.865259 4.373096 0.000000 4.136351 2.824148 4.956021 2.877995 4.309736 1.371580 2.524482 1.454554 4.372760 3.865050 2.942081 0.000000 5.320959 6.113840 1.305600 4.229428 2.831566 4.960913 1.469714 2.528196 1.477221 2.518103 2.518060 3.865745 0.000000 6.114316 5.319670 4.228892 1.306116 4.960770 2.831472 2.528146 1.469484 2.517699 1.477041 3.865697 2.517829 2.924377 0.000000 1.816656 2.761326 4.317879 5.133312 2.497995 3.761096 2.465737 2.845485 5.006068 5.200247 1.448415 2.489481 3.813279 4.314477 0.000000 2.761230 1.816514 5.133335 4.317221 3.761056 2.497863 2.845177 2.465575 5.199842 5.005782 2.489373 1.448267 4.314396 3.812854 1.393420 0.000000 7.816300 8.358440 2.800306 4.848907 5.178209 6.548031 3.837782 4.338732 1.420138 2.458195 5.022883 5.792877 2.505049 3.815072 6.279485 6.585829 0.000000 8.359615 7.815172 4.848467 2.801028 6.548289 5.178151 4.339078 3.837824 2.458104 1.420143 5.793218 5.022857 3.815344 2.505245 6.586307 6.279333 2.831390 0.000000 9.067960 9.306922 4.205858 5.055958 6.550270 7.139461 4.991356 5.193243 2.449353 2.832196 6.285199 6.609453 3.796209 4.309210 7.454239 7.585657 1.405868 2.449976 0.000000 9.308022 9.066720 5.055146 4.206627 7.139464 6.550194 5.193344 4.991219 2.831951 2.449332 6.609553 6.285056 4.309140 3.796276 7.585938 7.453923 2.449763 1.405910 1.421681 0.000000 3.030112 5.729772 3.744005 7.494605 1.468088 6.736663 3.847779 5.082398 5.724859 6.603518 2.583989 5.393669 4.254376 6.354389 3.178699 4.551993 6.499741 7.988669 7.890706 8.549480 0.000000 5.728414 3.028737 7.494421 3.743229 6.736430 1.467820 5.082215 3.847658 6.603196 5.724553 5.393454 2.583697 6.354432 4.254245 4.551505 3.178232 7.988453 6.499668 8.549547 7.890688 7.618505 0.000000 7.841529 8.777528 2.434277 5.804665 4.957798 7.283467 4.146505 4.945076 2.162063 3.436472 5.096964 6.382805 2.684641 4.677730 6.465019 6.984592 1.093767 3.924812 2.189175 3.453399 6.149631 8.720386 0.000000 8.778694 7.840471 5.804312 2.435122 7.283803 4.957887 4.945534 4.146729 3.436396 2.162046 6.383254 5.097113 4.678100 2.685076 6.985185 6.465028 3.924812 1.093766 3.453604 2.189283 8.720684 6.149692 5.017967 0.000000 4.198839 6.110456 1.579109 6.134843 1.057117 6.095447 2.463253 3.906256 3.689786 4.758734 2.002631 4.764089 2.260770 4.866658 3.364557 4.491030 4.350048 6.075159 5.749472 6.487352 2.172878 7.287546 4.001608 6.920024 0.000000 6.110576 4.197868 6.134349 1.577772 6.095431 1.057555 3.906147 2.463110 4.757981 3.688990 4.764160 2.002745 4.866524 2.260306 4.491244 3.364557 6.074465 4.349436 6.486877 5.748892 7.287814 2.173458 6.919303 4.001140 6.351328 0.000000 9.981158 10.363420 4.859318 6.126126 7.317753 8.234730 5.964777 6.262161 3.442523 3.927532 7.191813 7.688672 4.675193 5.404534 8.422162 8.627296 2.171873 3.440130 1.095344 2.184811 8.592957 9.643120 2.529970 4.360574 6.436480 7.575332 0.000000 10.364529 9.979840 6.125341 4.860009 8.234748 7.317627 6.262268 5.964632 3.927308 3.442423 7.688781 7.191649 5.404484 4.675251 8.627580 8.421834 3.439999 2.171751 2.184851 1.095364 9.643046 8.592897 4.360471 2.529861 7.575834 6.435833 2.513703 0.000000 4.124821 6.806075 3.712415 8.125466 2.077601 7.608524 4.437138 5.775120 5.922593 6.964321 3.384873 6.263900 4.507940 6.923325 4.200744 5.550097 6.481759 8.291397 7.879083 8.689199 1.103515 8.552924 5.968545 9.110669 2.292206 8.076281 8.467391 9.768769 0.000000 2.823448 5.420635 4.457948 7.617310 2.144514 6.612429 4.187034 5.245008 6.232063 6.974400 2.874223 5.343078 4.796138 6.570131 3.125814 4.402378 7.104226 8.366194 8.461908 9.022484 1.103479 7.331659 6.840159 9.021605 2.960095 7.250035 9.211154 10.108179 1.788545 0.000000 2.777351 5.747729 4.425600 8.045290 2.152787 7.136373 4.439220 5.613787 6.395476 7.245947 3.104161 5.800074 4.923721 6.935568 3.418181 4.801360 7.178299 8.639012 8.569698 9.221686 1.104113 7.960818 6.816820 9.349680 2.872231 7.750606 9.268284 10.315570 1.789249 1.786973 0.000000 5.751398 2.780810 8.046601 4.422673 7.139287 2.152828 5.615189 4.439971 7.245405 6.394203 5.802766 3.105847 6.936577 4.922739 4.804819 3.421572 8.638259 7.176373 9.220472 8.567805 7.964902 1.104350 9.349291 6.814405 7.752932 2.870843 10.314279 9.265899 8.961297 7.715113 8.162734 0.000000 5.414720 2.817416 7.617557 4.459693 6.610943 2.144600 5.244790 4.187345 6.975727 6.233826 5.341603 2.873119 6.570844 4.797766 4.399115 3.122505 8.367914 7.106769 9.024982 8.464608 7.329763 1.103410 9.022949 6.843086 7.249009 2.962645 10.110794 9.214082 8.263547 6.893972 7.707813 1.786849 0.000000 6.804019 4.123560 8.124624 3.712554 7.607298 2.077756 5.774529 4.436896 6.963954 5.922522 6.262927 3.384409 6.922999 4.508213 5.548915 4.199854 8.291218 6.482221 8.689558 7.879596 8.551452 1.103618 9.110257 5.969410 8.075159 2.293816 9.769131 8.468005 9.440446 8.262867 8.956439 1.789307 1.788316 0.000000 C16H12Cl2N2O2 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 0 323.0893999999998 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,7,8,15,16,11,12,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:34ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s5s7;s6s8;s3s7s9;s4s8s10;s1s11;s2s12s15;s9;s10;s17;s18s19;s5;s6;s17;s18;s5;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3746191 0.1806372 0.1232807 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= 13530 NPrTT= 68392 LenC2= 11580 LenP2D= 36471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 249 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1795.34592016532 -1795.06436284102 0.281557324301 -1795.14028797384 -0.075925132828 -1795.15480931144 -0.014521337596 -1795.67241669344 -0.517607382001 -1795.66927728527 0.003139408173 -1795.69207019232 -0.022792907053 -1795.70145058096 -0.009380388639 -1795.70149236969 -0.000041788732 -1795.70186651035 -0.000374140662 -1795.70192823971 -0.000061729352 -1795.70193714334 -0.000008903637 -1795.70193981344 -0.000002670097 -1795.70196445185 -0.000024638409 -1795.70196303778 0.000001414071 -1795.70196407870 -0.000001040917 -1795.70196445321 -0.000000374514 -1795.70196523058 -0.000000777369 -1795.70196524524 -0.000000014665 -1795.70196524600 -0.000000000756 -1795.70196524609 -0.000000000091 -1795.70196524618 -0.000000000087 -1795.70196524619 -0.000000000015 -1795.70196525 23 1.788913438715e+03 -8.255990978133e+03 2.656812750349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539393. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.47D+03 6.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.27D+03 4.61D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.26D+00 2.70D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.44D-03 9.14D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.85D-06 1.49D-04. 21 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.85D-10 1.75D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 6.45D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 1.50D-14 1.00D-09 XBig12= 1.73D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 524 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.548 0.009 286.084 -4.051 -0.009 90.343 1145.623 0.000 705.589 -16.236 -0.066 141.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3476.800S 2017-09-15T19:13:38.000+02:00 -100.72795 -100.72793 -18.75353 -18.75351 -14.02788 -14.02786 -9.99812 -9.99775 -9.98920 -9.98916 -9.98739 -9.98736 -9.93771 -9.93748 -9.93654 -9.93652 -9.92652 -9.92624 -9.91962 -9.91934 -9.91446 -9.91443 -9.20713 -9.20708 -7.03326 -7.03325 -7.01920 -7.01919 -7.01824 -7.01822 -0.94601 -0.94358 -0.88279 -0.87179 -0.83195 -0.79776 -0.78870 -0.77610 -0.72398 -0.70795 -0.69285 -0.68618 -0.65575 -0.62946 -0.61156 -0.58961 -0.57879 -0.55984 -0.52844 -0.49870 -0.48950 -0.48621 -0.47603 -0.44414 -0.43934 -0.43071 -0.42689 -0.42374 -0.41264 -0.40548 -0.40314 -0.39247 -0.38773 -0.38672 -0.37957 -0.37063 -0.36924 -0.36311 -0.35274 -0.35040 -0.35006 -0.32802 -0.32357 -0.31774 -0.30760 -0.30261 -0.29888 -0.29262 -0.27192 -0.24627 -0.23721 -0.23557 -0.22979 -0.21838 -0.21171 -0.17408 -0.13237 -0.08467 -0.06855 -0.05966 -0.03476 -0.00937 0.01052 0.01188 0.07569 0.08423 0.08608 0.09094 0.09511 0.10276 0.11963 0.12713 0.13707 0.14306 0.14398 0.15285 0.16613 0.16948 0.17112 0.17165 0.17694 0.18694 0.20100 0.20211 0.20453 0.21046 0.21395 0.22062 0.22953 0.23397 0.24152 0.24495 0.25169 0.25644 0.27077 0.27748 0.28476 0.28905 0.29527 0.29740 0.30096 0.30253 0.30320 0.30814 0.32872 0.33237 0.34552 0.34979 0.34982 0.35486 0.35799 0.35912 0.37034 0.37405 0.37673 0.38094 0.38288 0.38884 0.39823 0.41177 0.41437 0.41725 0.42037 0.43333 0.46126 0.46973 0.47414 0.47550 0.47847 0.48581 0.49377 0.50078 0.50110 0.51067 0.54219 0.54328 0.54451 0.56505 0.58136 0.58744 0.59972 0.60418 0.62195 0.64079 0.64821 0.65951 0.66130 0.67279 0.67777 0.68353 0.69820 0.72270 0.72954 0.75120 0.75864 0.79698 0.79936 0.81735 0.82687 0.84874 0.85503 0.86944 0.87349 0.89530 0.90740 0.93397 0.94164 0.95296 0.95984 0.96821 1.00410 1.02504 1.04090 1.04291 1.05357 1.05856 1.06219 1.06250 1.07117 1.07619 1.07838 1.13359 1.13363 1.16224 1.16513 1.17108 1.19499 1.22386 1.23888 1.25125 1.27547 1.28296 1.28684 1.30926 1.33979 1.43698 1.48699 1.56075 1.68493 1.75453 5.84454 5.87445 5.88608 5.88779 5.90985 6.02719 8.76560 8.94894 22.21283 22.43063 22.49224 22.53252 22.53309 22.56926 22.56949 22.58156 22.62465 22.64511 22.69338 22.71512 22.72211 22.73233 22.78307 22.79340 31.51129 31.54200 41.54833 41.58022 217.66237 217.87023 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 Cl Cl O O N N 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 0.022672 0.022786 -0.323017 -0.323509 -0.395614 -0.395534 0.114036 0.114041 0.284351 0.285087 0.418502 0.418657 -0.143738 -0.143133 -0.351166 -0.351378 -0.387004 -0.387100 -0.229565 -0.229455 -0.628773 -0.629073 0.293259 0.293246 0.373277 0.373369 0.236070 0.236028 0.228104 0.241390 0.246829 0.246743 0.241473 0.228137 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 Cl Cl O O N N C C C C C C C C C C C C C C C C 0.022672 0.022786 -0.323017 -0.323509 -0.022336 -0.022166 0.114036 0.114041 0.284351 0.285087 0.418502 0.418657 -0.143738 -0.143133 -0.351166 -0.351378 -0.093745 -0.093854 0.006505 0.006573 0.087551 0.087281 0.00000 -3.53389257e-01 1.16337166e-03 4.30410373e-01 4.16547771e+02 8.81296339e-03 2.86083602e+02 -4.05117497e+00 -9.30100622e-03 9.03425968e+01 -6.5922 -0.0017 0.0005 0.0007 0.8801 4.0104 28.4947 50.7593 51.5816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4906 50.7591 51.5696 58.5682 121.5081 135.1664 164.8616 167.4781 183.5100 198.7310 218.0148 220.7992 240.7670 243.8754 265.8740 276.6313 281.8760 314.9376 344.0831 344.1314 349.7002 393.9311 422.7950 432.4765 452.9496 454.5109 465.6111 513.7475 524.5795 538.1375 600.2660 642.0168 674.4053 690.6498 694.4963 727.9423 737.0513 753.7400 789.5180 802.4033 843.5151 861.0448 890.6883 924.9046 950.3156 955.4532 969.6984 996.8032 998.0327 1012.5361 1035.3325 1087.9721 1103.9425 1104.4724 1119.7521 1127.7316 1153.5977 1155.1161 1169.1676 1189.1021 1247.3764 1251.4970 1307.3682 1331.6680 1348.2044 1359.0786 1373.7045 1408.1389 1430.2535 1432.7860 1454.1409 1456.4001 1469.2535 1470.3769 1471.0764 1473.0174 1484.1021 1487.7519 1525.7326 1566.3408 1602.5388 1608.6035 1645.3914 1649.6317 2892.7352 2903.9696 2986.6911 2987.6685 3073.0278 3074.3450 3090.1207 3090.6241 3134.4281 3152.5312 3168.2196 3174.8945 5.8782 4.0112 10.8643 4.2330 4.1879 7.2659 5.8531 5.4615 4.5275 5.3405 1.1161 1.1254 6.6230 5.8640 6.3176 5.1100 10.6464 8.2387 4.9251 4.9501 8.7442 7.8327 8.5479 3.6170 7.8380 6.7765 10.4824 6.8950 7.2150 6.9781 7.2459 7.8936 5.5020 8.1027 6.3776 2.9535 7.4787 8.1821 6.9562 1.7321 3.4188 7.3805 5.9891 1.6831 1.5403 1.1467 2.4114 1.3839 6.1515 1.3534 2.0525 2.7440 1.3182 1.2878 3.6737 2.3161 2.1265 1.5231 1.1212 2.8131 3.6505 1.8506 3.3537 5.0883 3.6521 7.5061 10.5328 8.4422 2.1968 1.3693 2.6207 1.8149 3.0736 1.2211 1.1472 2.0453 1.3266 1.1198 4.1764 5.8366 9.0384 6.3601 1.3842 1.5165 1.0892 1.0875 1.0335 1.0334 1.1007 1.1009 1.1014 1.1013 1.0864 1.0912 1.0942 1.0989 0.0028 0.0061 0.0170 0.0086 0.0364 0.0782 0.0937 0.0903 0.0898 0.1243 0.0313 0.0323 0.2262 0.2055 0.2631 0.2304 0.4984 0.4815 0.3436 0.3454 0.6300 0.7162 0.9003 0.3986 0.9475 0.8248 1.3389 1.0722 1.1698 1.1906 1.5383 1.9170 1.4744 2.2772 1.8124 0.9221 2.3937 2.7388 2.5547 0.6571 1.4332 3.2239 2.7994 0.8483 0.8196 0.6168 1.3360 0.8101 3.6101 0.8175 1.2963 1.9137 0.9465 0.9255 2.7140 1.7355 1.6674 1.1973 0.9030 2.3436 3.3465 1.7078 3.3773 5.3163 3.9111 8.1687 11.7106 9.8627 2.6477 1.6562 3.2650 2.2680 3.9092 1.5554 1.4627 2.6147 1.7215 1.4604 5.7281 8.4369 13.6760 9.6964 2.2080 2.4314 5.3698 5.4032 5.4317 5.4349 6.1243 6.1305 6.1963 6.1982 6.2886 6.3895 6.4712 6.5265 0.2283 8.8556 0.1821 0.4074 0.9483 0.6498 0.1375 2.5506 2.8410 0.2230 0.6976 0.1122 0.3654 0.0710 1.9758 0.3257 3.6136 4.9349 7.3687 3.1695 4.6480 3.6399 3.2783 5.8161 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