Gaussian 09 GINC-KIMIK2031 CBGUSER 000190356 EM64L-G09RevD.01 23-Oct-2017 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 373.7485999999997 0 1 AuxInfo=1/0/N:24,26,23,25,28,29,19,20,17,18,22,27,15,16,13,14,10,12,8,9,11,5,21,7,4,3,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:45ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s2s3;s3;s6;s8;s4;s9;s5;s7;s12s13;s10s14;s8;s9;s10;s12;s1s11;s11;s17;s19s23;s18;s20s25;s21;s22;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13818.inp" -scrdir="/scratch/" chk=000190356.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 000190356 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 27 27 28 28 29 21 6 7 4 7 8 5 11 6 13 9 14 10 17 12 18 16 19 21 22 15 20 15 30 16 31 32 33 23 34 25 35 24 36 26 37 27 28 38 24 39 40 26 41 42 29 43 29 44 45 1.7201 1.3599 1.3566 1.4105 1.4393 1.4663 1.4162 1.4828 1.43 1.4507 1.4642 1.4573 1.4199 1.4162 1.4135 1.4167 1.4523 1.4158 1.4049 1.4042 1.4506 1.4171 1.3544 1.0915 1.3491 1.0924 1.0902 1.0909 1.3864 1.0883 1.3844 1.0938 1.384 1.0896 1.3842 1.0885 1.3963 1.3975 1.0913 1.4077 1.0894 1.0883 1.4114 1.0886 1.0893 1.3981 1.0902 1.3991 1.0899 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 4 4 7 3 3 5 4 4 6 2 2 5 2 2 3 3 3 10 6 6 12 8 8 16 4 4 21 9 9 15 5 5 15 7 7 16 12 12 13 10 10 14 8 8 23 9 9 25 10 10 24 12 12 26 1 1 11 11 11 28 17 17 24 19 19 23 18 18 26 20 20 25 21 21 29 22 22 29 27 27 28 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 7 7 8 8 5 11 11 6 13 13 5 9 9 3 14 14 10 17 17 12 18 18 16 19 19 21 22 22 15 20 20 15 30 30 16 31 31 13 32 32 14 33 33 23 34 34 25 35 35 24 36 36 26 37 37 11 27 27 28 38 38 24 39 39 23 40 40 26 41 41 25 42 42 29 43 43 29 44 44 28 45 45 119.2684 116.1942 126.4645 117.3319 120.3926 122.667 116.8342 118.8123 122.9922 118.1944 121.2613 118.3652 120.3515 123.6433 115.4482 120.865 119.2087 123.4947 117.2677 118.8767 121.6844 119.4389 120.536 120.4914 118.9204 121.7696 119.7338 118.4581 119.5725 119.4598 120.9677 121.516 117.9822 120.5004 120.2888 116.9632 122.7361 121.4472 117.5063 121.0463 120.8627 117.7471 121.3663 121.5407 120.4058 118.028 120.3119 118.9747 120.7134 120.599 119.1971 120.2012 120.2644 119.305 120.4305 119.244 119.0149 121.7384 120.2596 119.4799 120.2601 120.4888 120.0067 119.5027 119.3617 120.7455 119.8847 120.2314 120.3253 119.4433 120.2936 120.3658 119.3406 118.973 120.3376 120.6893 120.3784 119.7074 119.9142 120.1922 119.7527 120.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 7 7 6 6 7 7 8 8 4 4 8 8 4 4 7 7 3 3 11 11 3 3 5 5 4 4 13 13 4 4 6 6 2 2 5 5 2 2 3 3 3 3 17 17 3 3 10 10 6 6 18 18 6 6 12 12 8 8 19 19 8 8 16 16 4 4 22 22 4 4 21 21 9 9 20 20 9 9 15 15 5 5 30 30 7 7 31 31 8 8 34 34 9 9 35 35 10 10 36 36 12 12 37 37 1 1 11 11 11 11 38 38 17 17 39 39 18 18 41 41 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 25 25 25 25 27 27 27 27 28 28 28 28 6 6 7 7 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 15 15 15 15 20 20 20 20 15 15 15 15 16 16 16 16 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 26 26 26 26 29 29 29 29 29 29 29 29 5 9 3 14 5 11 5 11 2 14 2 14 10 17 10 17 6 13 6 13 21 22 21 22 2 9 2 9 15 30 15 30 12 18 12 18 16 31 16 31 16 19 16 19 23 34 23 34 15 20 15 20 25 35 25 35 14 33 14 33 24 36 24 36 1 27 1 27 28 38 28 38 13 32 13 32 26 37 26 37 12 32 12 32 10 33 10 33 24 39 24 39 26 41 26 41 23 40 23 40 25 42 25 42 29 43 29 43 29 44 29 44 19 40 19 40 20 42 20 42 28 45 28 45 27 45 27 45 -3.1989 178.499 -2.36 175.2539 -6.0679 170.0648 175.0807 -8.7866 6.964 -170.5259 -174.0758 8.4343 167.7316 -14.2752 -11.1082 166.885 1.0944 -179.2953 -175.2575 4.3528 107.6755 -74.6164 -76.0627 101.6454 3.8249 -177.9064 -175.8042 2.4644 178.6065 -0.9679 -1.7809 178.6447 176.7453 -3.3091 -1.5728 178.3728 -178.4297 0.3533 -0.7438 178.0392 6.4499 -176.2071 -171.6673 5.6757 177.0758 -4.7984 -4.8948 173.2309 -0.0683 179.9461 179.9848 -0.0007 -179.9207 0.0965 0.0247 -179.9582 1.5014 179.7502 -175.8829 2.3659 -2.6397 177.9626 174.7457 -4.652 -2.6965 177.914 179.5672 0.1777 -177.8902 2.3283 -0.1065 -179.888 0.7825 -179.3765 -179.2322 0.6088 -0.03 -179.9588 179.9847 0.0558 0.1592 -179.6761 179.723 -0.1123 -4.3908 177.4243 176.8986 -1.2862 0.9994 -179.4805 -177.1694 2.3507 -0.0182 179.9607 179.9644 -0.0568 -1.416 179.6169 177.9757 -0.9915 0.0369 -179.9468 179.965 -0.0188 -179.578 0.4696 -0.1871 179.8605 0.0493 -179.9472 179.8291 -0.1674 2.2525 -178.7713 -177.27 1.7062 -0.0128 179.9711 -179.9918 -0.0079 0.1245 -179.8874 -179.9233 0.0648 -0.058 179.9539 179.9385 -0.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18821 LenP2D= 58731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.49D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.01441 0.01450 0.01510 0.01550 0.01606 0.01625 0.01641 0.01668 0.01725 0.01745 0.01761 0.01802 0.01863 0.01935 0.01971 0.01982 0.01995 0.02015 0.02019 0.02023 0.02030 0.02066 0.02074 0.02080 0.02086 0.02096 0.02101 0.02108 0.02112 0.02114 0.02120 0.02125 0.02127 0.02140 0.02164 0.02193 0.02196 0.02256 0.02269 0.02538 0.03218 0.13739 0.15046 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16051 0.16064 0.16142 0.16760 0.21653 0.22002 0.22014 0.22149 0.22441 0.22556 0.22767 0.22863 0.24339 0.24420 0.24493 0.24737 0.24782 0.24929 0.24955 0.25000 0.25029 0.25137 0.26599 0.27270 0.31237 0.34161 0.34381 0.34523 0.34581 0.34666 0.34682 0.34722 0.34792 0.34828 0.34834 0.34844 0.34879 0.34892 0.34935 0.34983 0.35005 0.35018 0.35221 0.35401 0.36076 0.36530 0.37408 0.37871 0.38931 0.39515 0.39944 0.40300 0.40471 0.41429 0.41562 0.41782 0.42407 0.42774 0.43579 0.44129 0.44758 0.44941 0.45954 0.46397 0.46634 0.46744 0.46835 0.47816 0.49867 0.51603 0.51797 0.52825 0.53956 0.61610 RFO step: Lambda=-1.07845359D-08. 1 2 0.00087274 0.00000031 0.00000042 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.44664 2.57133 2.58329 2.70762 2.76247 2.79817 2.71145 2.84014 2.73256 2.74048 2.76771 2.73165 2.73654 2.70424 2.71528 2.69151 2.73308 2.69707 2.67476 2.68619 2.73534 2.69793 2.61000 2.06643 2.59712 2.06634 2.07225 2.07157 2.65283 2.05483 2.65137 2.06647 2.64459 2.07220 2.64956 2.07212 2.66293 2.66699 2.06949 2.68241 2.07017 2.06965 2.69345 2.07022 2.07049 2.67086 2.06708 2.67282 2.06898 2.06936 2.07986 2.01983 2.21062 2.05273 2.09445 2.17194 2.01594 2.07860 2.13810 2.06649 2.12324 2.06157 2.09833 2.16987 2.00413 2.10915 2.07609 2.17486 2.03215 2.08146 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0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00014 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00005 -0.00001 0.00003 0.00011 -0.00013 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00012 0.00010 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 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0.00004 0.00000 0.00016 0.00012 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00005 -0.00001 0.00002 -0.00003 -0.00001 -0.00011 -0.00007 -0.00017 -0.00013 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00001 3.44650 2.57131 2.58330 2.70761 2.76248 2.79818 2.71143 2.84013 2.73255 2.74046 2.76772 2.73164 2.73657 2.70425 2.71528 2.69150 2.73306 2.69706 2.67478 2.68618 2.73533 2.69793 2.61000 2.06644 2.59712 2.06634 2.07224 2.07157 2.65282 2.05483 2.65136 2.06647 2.64458 2.07220 2.64955 2.07212 2.66293 2.66700 2.06949 2.68239 2.07017 2.06965 2.69344 2.07021 2.07048 2.67087 2.06707 2.67280 2.06898 2.06936 2.07987 2.01979 2.21067 2.05272 2.09448 2.17204 2.01581 2.07861 2.13809 2.06648 2.12322 2.06159 2.09833 2.16988 2.00410 2.10917 2.07609 2.17491 2.03211 2.08145 2.11845 2.08328 2.10702 2.10393 2.07216 2.15090 2.08733 2.04252 2.07919 2.08189 2.12210 2.11736 2.07780 2.08801 2.11222 2.02996 2.14100 2.12350 2.06564 2.09405 2.10833 2.06607 2.10873 2.13228 2.09976 2.05113 2.10288 2.05748 2.12283 2.11727 2.06573 2.10017 2.10482 2.07765 2.10071 2.08490 2.05804 2.14010 2.12011 2.06364 2.09941 2.10701 2.08171 2.09446 2.07357 2.10660 2.10299 2.09947 2.09426 2.08945 2.09402 2.09721 2.09195 2.07834 2.09278 2.11206 2.09335 2.09131 2.09853 2.09175 2.08726 2.10418 -0.01733 3.13508 -0.00918 3.12378 -0.02537 3.07005 3.12057 -0.06720 0.03042 -3.10204 -3.11510 0.03562 3.09467 -0.06075 -0.04251 3.08526 0.00199 -3.14008 -3.09742 0.04370 1.69146 -1.52742 -1.49442 1.56987 0.02093 -3.13171 -3.12021 0.01034 3.13315 -0.00441 -0.00892 3.13672 3.12588 -0.01553 -0.00506 3.13672 -3.13838 -0.00082 -0.00509 3.13247 0.02057 -3.13398 -3.10832 0.02031 3.13883 -0.00882 -0.01627 3.11927 -0.00192 3.14072 3.13950 -0.00105 -3.14050 0.00022 0.00127 -3.14119 0.01087 3.14088 -3.11800 0.01201 -0.00966 3.13838 3.11923 -0.01591 -0.07280 3.08740 -3.13894 0.02126 -3.09023 0.05931 -0.02121 3.12833 0.00351 -3.14090 -3.13915 -0.00038 0.00013 -3.14080 -3.14040 0.00186 0.00201 -3.13671 3.13954 0.00082 -0.01886 3.13460 3.12703 -0.00270 0.00115 3.13911 -3.13455 0.00341 -0.00056 3.14059 -3.14125 -0.00010 -0.00611 -3.13989 3.12891 -0.00487 0.00060 -3.14080 3.14152 0.00012 -3.13269 0.00988 -0.00943 3.13313 0.00965 -3.13489 -3.14005 -0.00140 0.01045 -3.13894 -3.12749 0.00631 -0.00039 3.14101 -3.14154 -0.00014 -0.00318 -3.14117 3.13743 -0.00056 0.00300 3.14096 -3.13563 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.004915 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.711676e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 27 27 28 28 29 21 6 7 4 7 8 5 11 6 13 9 14 10 17 12 18 16 19 21 22 15 20 15 30 16 31 32 33 23 34 25 35 24 36 26 37 27 28 38 24 39 40 26 41 42 29 43 29 44 45 1.8239 1.3607 1.367 1.4328 1.4618 1.4807 1.4348 1.5029 1.446 1.4502 1.4646 1.4455 1.4481 1.431 1.4369 1.4243 1.4463 1.4272 1.4154 1.4215 1.4475 1.4277 1.3812 1.0935 1.3743 1.0935 1.0966 1.0962 1.4038 1.0874 1.403 1.0935 1.3995 1.0966 1.4021 1.0965 1.4092 1.4113 1.0951 1.4195 1.0955 1.0952 1.4253 1.0955 1.0957 1.4134 1.0938 1.4144 1.0949 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 4 4 7 3 3 5 4 4 6 2 2 5 2 2 3 3 3 10 6 6 12 8 8 16 4 4 21 9 9 15 5 5 15 7 7 16 12 12 13 10 10 14 8 8 23 9 9 25 10 10 24 12 12 26 1 1 11 11 11 28 17 17 24 19 19 23 18 18 26 20 20 25 21 21 29 22 22 29 27 27 28 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 7 7 8 8 5 11 11 6 13 13 5 9 9 3 14 14 10 17 17 12 18 18 16 19 19 21 22 22 15 20 20 15 30 30 16 31 31 13 32 32 14 33 33 23 34 34 25 35 35 24 36 36 26 37 37 11 27 27 28 38 38 24 39 39 23 40 40 26 41 41 25 42 42 29 43 43 29 44 44 28 45 45 119.167 115.7278 126.6592 117.6126 120.0034 124.4429 115.5049 119.0949 122.5041 118.401 121.6528 118.1191 120.2252 124.3242 114.8284 120.8455 118.9514 124.6105 116.4336 119.2586 121.3779 119.3635 120.7229 120.5461 118.7268 123.2446 119.5892 117.0267 119.1296 119.2839 121.5865 121.3157 119.0482 119.6357 121.0218 116.3056 122.6722 121.6672 118.3507 119.9819 120.798 118.3754 120.8232 122.1689 120.3069 117.5233 120.4856 117.8849 121.6295 121.3093 118.3586 120.331 120.5969 119.0407 120.3625 119.4557 117.9164 122.6197 121.4738 118.2372 120.2874 120.7234 119.2735 120.0028 118.8074 120.6992 120.4918 120.2914 119.9927 119.716 119.9787 120.1623 119.859 119.0802 119.9067 121.0131 119.94 119.8236 120.2362 119.8479 119.5914 120.5604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 7 7 6 6 7 7 8 8 4 4 8 8 4 4 7 7 3 3 11 11 3 3 5 5 4 4 13 13 4 4 6 6 2 2 5 5 2 2 3 3 3 3 17 17 3 3 10 10 6 6 18 18 6 6 12 12 8 8 19 19 8 8 16 16 4 4 22 22 4 4 21 21 9 9 20 20 9 9 15 15 5 5 30 30 7 7 31 31 8 8 34 34 9 9 35 35 10 10 36 36 12 12 37 37 1 1 11 11 11 11 38 38 17 17 39 39 18 18 41 41 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 25 25 25 25 27 27 27 27 28 28 28 6 6 7 7 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 15 15 15 15 20 20 20 20 15 15 15 15 16 16 16 16 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 26 26 26 26 29 29 29 29 29 29 29 5 9 3 14 5 11 5 11 2 14 2 14 10 17 10 17 6 13 6 13 21 22 21 22 2 9 2 9 15 30 15 30 12 18 12 18 16 31 16 31 16 19 16 19 23 34 23 34 15 20 15 20 25 35 25 35 14 33 14 33 24 36 24 36 1 27 1 27 28 38 28 38 13 32 13 32 26 37 26 37 12 32 12 32 10 33 10 33 24 39 24 39 26 41 26 41 23 40 23 40 25 42 25 42 29 43 29 43 29 44 29 44 19 40 19 40 20 42 20 42 28 45 28 45 27 45 27 -0.9973 179.6186 -0.5354 178.973 -1.4728 175.867 178.7788 -3.8815 1.7643 -177.716 -178.4634 2.0563 177.282 -3.5173 -2.4623 176.7385 0.1214 -179.904 -177.448 2.5267 96.9622 -87.4629 -85.5902 89.9847 1.2044 -179.4242 -178.7713 0.6001 179.5112 -0.2591 -0.514 179.7157 179.0965 -0.89 -0.2968 179.7167 -179.814 -0.0507 -0.2869 179.4764 1.1967 -179.5562 -178.0687 1.1785 179.8378 -0.5155 -0.9433 178.7035 -0.1082 179.9528 179.8786 -0.0604 -179.9414 0.0115 0.0721 -179.975 0.6251 179.9556 -178.6356 0.6949 -0.5615 179.8142 178.7005 -0.9238 -4.1704 176.8935 -179.8508 1.213 -177.0579 3.3957 -1.212 179.2416 0.2043 -179.9599 -179.8582 -0.0224 0.0082 -179.9548 -179.9292 0.1078 0.1129 -179.7203 179.8819 0.0487 -1.0947 179.5912 179.1573 -0.1568 0.0667 179.855 -179.5894 0.1989 -0.0311 179.9439 -179.9822 -0.0073 -0.3528 -179.9025 179.264 -0.2857 0.0332 -179.9553 179.9957 0.0072 -179.4887 0.5666 -0.537 179.5183 0.5532 -179.6173 -179.9095 -0.08 0.6048 -179.8445 -179.1819 0.3688 -0.0221 179.9664 -179.9971 -0.0086 -0.1819 -179.9753 179.7622 -0.0311 0.1701 179.9614 -179.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7485999999997 AuxInfo=1/0/N:24,26,23,25,28,29,19,20,17,18,22,27,15,16,13,14,10,12,8,9,11,5,21,7,4,3,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:45ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s2s3;s3;s6;s8;s4;s9;s5;s7;s12s13;s10s14;s8;s9;s10;s12;s1s11;s11;s17;s19s23;s18;s20s25;s21;s22;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119834 0.000000 3.887186 2.464810 0.000000 3.036131 2.820495 1.410478 0.000000 3.395893 2.431617 2.452805 1.416201 0.000000 4.469777 1.359941 2.819307 2.450018 1.430009 0.000000 4.881817 1.356592 1.439268 2.419326 2.766361 2.343868 0.000000 4.406123 3.755233 1.466297 2.568621 3.839772 4.276845 2.481828 0.000000 5.348502 2.425991 4.282668 3.795558 2.510961 1.464220 3.674353 5.737370 0.000000 5.733019 4.183671 2.489599 3.815109 4.934212 5.050740 2.830805 1.419892 6.462038 0.000000 2.700661 4.296469 2.538894 1.482819 2.469874 3.784739 3.808210 3.088665 4.980090 4.473905 0.000000 5.337214 3.704294 5.126898 4.285312 2.869612 2.478059 4.821433 6.581807 1.413466 7.489680 5.148376 0.000000 3.451388 3.729582 3.800822 2.519455 1.450715 2.471798 4.214148 5.084415 2.855859 6.281729 2.879092 2.447252 0.000000 6.118692 2.379696 2.519358 3.766017 4.217635 3.641488 1.457277 2.866739 4.800833 2.437156 5.035304 6.072009 5.661520 0.000000 4.461684 4.195238 4.900613 3.751094 2.448136 2.836580 5.012333 6.272311 2.475104 7.379027 4.233400 1.450646 1.354447 6.408198 0.000000 6.469136 3.621146 2.877003 4.273067 5.066824 4.770813 2.434554 2.494159 6.039871 1.452330 5.278922 7.242820 6.503114 1.349143 7.412124 0.000000 4.089645 4.975916 2.539206 3.099846 4.497378 5.253814 3.798847 1.416192 6.695481 2.421615 2.950117 7.342998 5.492599 4.270995 6.787652 3.760661 0.000000 6.560221 2.855301 5.159507 4.965302 3.813242 2.515995 4.210713 6.547891 1.416740 7.031664 6.264128 2.444072 4.272208 5.002083 3.769895 6.335247 7.652929 0.000000 6.606071 5.597046 3.792992 5.014695 6.238746 6.451081 4.245795 2.461844 7.871788 1.415806 5.399739 8.871995 7.526852 3.707240 8.685563 2.470328 2.790080 8.440972 0.000000 6.542091 4.869833 6.511266 5.702186 4.286567 3.777382 6.089612 7.970805 2.444615 8.827009 6.528856 1.417067 3.735093 7.243458 2.495586 8.477362 8.753272 2.806717 10.222873 0.000000 1.720101 5.225785 3.549757 2.523111 3.238250 4.585791 4.811009 3.939225 5.630449 5.357027 1.404888 5.598394 3.265931 6.050587 4.528471 6.262101 3.444102 6.952431 6.154519 6.900989 0.000000 3.996992 5.081790 3.282627 2.497222 3.413239 4.651599 4.513945 3.563731 5.815777 4.793347 1.404245 5.942984 3.696615 5.579639 4.984111 5.668995 3.318917 7.078960 5.548322 7.285880 2.413662 0.000000 5.226120 6.186201 3.805683 4.475922 5.877572 6.586273 4.920955 2.445755 8.038197 2.795038 4.213616 8.723382 6.861964 5.082311 8.166960 4.243113 1.386371 8.937196 2.409844 10.133163 4.577060 4.337002 0.000000 6.404351 6.456246 4.306525 5.283721 6.636299 7.109273 5.110060 2.841477 8.565714 2.432016 5.299309 9.418491 7.778157 4.863047 9.032456 3.744094 2.425663 9.296088 1.383974 10.810789 5.840881 5.359457 1.407661 0.000000 7.544159 4.239079 6.509140 6.200054 4.940468 3.778816 5.594834 7.914359 2.429702 8.415790 7.409420 2.810388 5.093583 6.353213 4.260982 7.694346 8.984369 1.384385 9.824477 2.424727 8.007490 8.207562 10.287181 10.675337 0.000000 7.535726 5.078576 7.091978 6.510563 5.131381 4.274052 6.405429 8.545097 2.810080 9.226934 7.522980 2.429263 4.876137 7.359411 3.759907 8.669120 9.475680 2.424117 10.641266 1.384216 7.984574 8.297659 10.829863 11.369657 1.411447 0.000000 2.690410 6.577014 4.793303 3.810315 4.507470 5.901902 6.119525 4.958209 6.881107 6.341730 2.446872 6.691191 4.285777 7.305859 5.468693 7.389905 4.164553 8.241324 6.938568 7.924848 1.396301 2.808942 5.024751 6.387019 9.239289 9.098489 0.000000 4.498138 6.457089 4.590088 3.782757 4.626654 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6.799263 2.447420 3.011216 7.464382 5.568429 4.316488 6.897728 3.787812 0.000000 6.848263 2.847614 5.196780 5.002457 3.832406 2.519121 4.214300 6.600709 1.424286 7.061205 6.301922 2.469852 4.297134 4.978855 3.787273 6.341930 7.762704 0.000000 6.348357 5.646002 3.837740 5.094573 6.318470 6.511615 4.286416 2.496964 7.928677 1.427227 5.554062 8.962105 7.613023 3.735877 8.786512 2.472436 2.811117 8.480907 0.000000 7.020503 4.895472 6.576158 5.757112 4.322490 3.807080 6.126691 8.054341 2.471777 8.904092 6.563232 1.427684 3.774741 7.260509 2.509647 8.531537 8.889726 2.833597 10.315257 0.000000 1.823883 5.290902 3.560930 2.568008 3.351656 4.693722 4.834110 3.929786 5.765411 5.348990 1.415420 5.771551 3.424185 6.032174 4.718176 6.240956 3.474596 7.083516 6.149357 7.096953 0.000000 4.110784 5.174191 3.447653 2.527687 3.342380 4.636805 4.689420 3.814818 5.736213 5.176837 1.421472 5.797000 3.501450 5.843655 4.792768 6.037088 3.467316 7.029746 5.986362 7.131386 2.419195 0.000000 5.170897 6.281535 3.861460 4.552131 5.978085 6.691544 4.994846 2.481464 8.151228 2.825237 4.321564 8.859674 6.963288 5.135706 8.299007 4.270646 1.403816 9.050705 2.426482 10.283400 4.614695 4.592613 0.000000 6.221320 6.539013 4.370630 5.378844 6.741952 7.204494 5.178664 2.890927 8.662195 2.464006 5.455696 9.545268 7.889347 4.914172 9.165361 3.767019 2.453910 9.381961 1.399458 10.945078 5.864074 5.760412 1.419468 0.000000 7.902822 4.250432 6.566702 6.256504 4.978006 3.801503 5.617248 7.987983 2.454531 8.463471 7.461022 2.840973 5.136760 6.346327 4.288273 7.716207 9.118726 1.403044 9.882108 2.448364 8.174004 8.139891 10.425600 10.782333 0.000000 7.980208 5.104885 7.163467 6.576731 5.178067 4.309014 6.443767 8.634361 2.844541 9.298282 7.575416 2.458023 4.928151 7.371811 3.789499 8.714665 9.624148 2.453041 10.725231 1.402087 8.181722 8.186159 10.987146 11.501148 1.425311 0.000000 2.778288 6.657673 4.845165 3.868063 4.601841 6.001700 6.180009 5.007211 6.993902 6.410351 2.477807 6.824487 4.399499 7.343660 5.611077 7.440925 4.231193 8.356297 7.019637 8.079041 1.409162 2.822204 5.116628 6.487945 9.382120 9.260991 0.000000 4.625802 6.562048 4.757477 3.835577 4.590766 5.954090 6.063555 4.912203 6.967537 6.262758 2.471282 6.843945 4.455854 7.185872 5.671243 7.266690 4.219406 8.308944 6.872728 8.107910 2.802210 1.411313 5.091496 6.389668 9.351101 9.263794 2.447028 0.000000 4.099618 7.202382 5.333711 4.360835 5.109273 6.538161 6.700576 5.422373 7.523041 6.810601 2.859446 7.305257 4.840273 7.846007 6.037664 7.892460 4.554806 8.904902 7.345915 8.543786 2.432969 2.446396 5.335068 6.729205 9.919050 9.759828 1.413359 1.414395 0.000000 3.605066 4.640335 4.188006 2.763883 2.199727 3.476605 4.897516 5.291090 3.966599 6.632281 2.483592 3.457589 1.093508 6.336414 2.144056 7.055411 5.444559 5.390537 7.781838 4.652081 2.812843 2.963543 6.790107 7.864075 6.200952 5.894552 3.532521 3.648526 3.895984 0.000000 6.754208 2.517626 3.489527 4.615543 4.778869 3.877858 2.164750 3.982771 4.766336 3.463398 6.023415 6.162821 6.178182 1.093462 6.734665 2.169555 5.409552 4.635635 4.639394 7.183834 6.946622 6.751120 6.207196 5.897027 5.919840 7.086037 8.291706 8.125319 8.811828 6.961762 0.000000 5.468917 5.314106 5.931682 4.677052 3.462456 3.953895 6.119152 7.272171 3.470683 8.453365 4.872636 2.192076 2.150303 7.515338 1.096587 8.534794 7.700096 4.658217 9.745925 2.727595 5.173933 5.287291 9.087107 10.038557 4.915612 4.124135 5.846849 5.945067 6.204161 2.469867 7.831086 0.000000 7.217758 4.522576 4.000355 5.426184 6.178966 5.760008 3.455557 3.494241 6.942000 2.190988 6.477227 8.235276 7.624381 2.152779 8.498920 1.096230 4.637770 7.060566 2.668753 9.412541 7.292925 7.070932 4.867277 4.066309 8.393223 9.484652 8.465950 8.271596 8.904156 8.146725 2.526410 9.570463 0.000000 3.484585 5.294112 2.834661 2.874527 4.279020 5.298500 4.271751 2.191043 6.688826 3.447342 2.252958 7.153655 5.030231 5.006401 6.401436 4.693160 1.087371 7.797752 3.897503 8.576372 2.542403 2.688902 2.136321 3.420080 9.096036 9.443743 3.165310 3.277569 3.483774 4.724555 6.081006 7.097072 5.617532 0.000000 7.066808 2.480302 4.976783 5.091005 4.151850 2.713207 3.772040 6.270135 2.163624 6.518001 6.509770 3.448812 4.918060 4.256777 4.648304 5.630433 7.543910 1.093529 7.908175 3.926891 7.350497 7.265815 8.749529 8.922344 2.184848 3.455260 8.686337 8.612863 9.250186 5.997011 3.745536 5.600036 6.241470 7.730842 0.000000 7.322756 6.194183 4.696097 6.030960 7.171177 7.199825 4.881977 3.478162 8.564418 2.173979 6.599716 9.690371 8.518492 4.032106 9.633049 2.660621 3.907511 8.967962 1.096563 11.000566 7.216428 7.026828 3.428114 2.170451 10.353973 11.298306 8.110363 7.937862 8.439295 8.760487 4.752766 10.627072 2.385702 4.994009 8.288017 0.000000 7.378579 5.863470 7.333323 6.366630 4.949073 4.682422 7.032284 8.794830 3.461642 9.741861 6.972025 2.181857 4.108584 8.233296 2.731949 9.467924 9.513462 3.930104 11.134113 1.096519 7.393551 7.459191 10.916675 11.674570 3.446268 2.173116 8.229081 8.286919 8.646505 4.798338 8.218312 2.490084 10.384708 9.094019 5.023344 11.871938 0.000000 4.970660 4.916610 3.411109 2.704275 3.394707 4.481190 4.464330 3.838146 5.557961 5.050517 2.166312 5.725053 3.707425 5.540188 4.887738 5.773992 3.744347 6.758512 5.906708 7.032137 3.409408 1.095130 4.838419 5.831888 7.872519 7.994062 3.917311 2.179471 3.441071 3.406049 6.386782 5.455597 6.768915 3.230032 6.940940 6.875616 7.425847 0.000000 5.426582 7.214323 4.738328 5.206752 6.638746 7.498702 5.973250 3.463098 8.940404 3.920628 4.677039 9.531247 7.468979 6.207482 8.837023 5.366001 2.162119 9.923884 3.421742 10.958155 4.755462 4.805445 1.095488 2.184061 11.277104 11.750574 4.954501 4.997439 5.068507 7.144996 7.285592 9.537160 5.944372 2.441989 9.691773 4.339171 11.516467 5.180243 0.000000 7.122580 7.606820 5.465807 6.455477 7.829465 8.297443 6.242253 3.986116 9.753744 3.458592 6.446931 10.639759 8.954713 5.876977 10.243415 4.644765 3.445832 10.452811 2.173237 12.040210 6.773637 6.674508 2.189076 1.095212 11.854657 12.590906 7.268940 7.172201 7.455077 8.887368 6.808907 11.101376 4.753188 4.317543 9.964242 2.512365 12.766304 6.754938 2.522998 0.000000 8.833679 4.902632 7.333008 7.167742 5.954255 4.685728 6.246040 8.702370 3.447045 9.033728 8.436916 3.936470 6.207903 6.775357 5.383787 8.147226 9.906469 2.169193 10.429810 3.437242 9.170346 9.122203 11.169841 11.419219 1.095514 2.186248 10.409960 10.366465 10.959392 7.280031 6.189462 5.993895 8.711465 9.965202 2.524216 10.806743 4.347618 8.809340 12.066943 12.471123 0.000000 8.954687 6.174872 8.259104 7.655915 6.247257 5.404664 7.522411 9.729682 3.940165 10.380086 8.613979 3.451735 5.901399 8.408868 4.676937 9.762245 10.715786 3.441986 11.807115 2.170263 9.181579 9.194084 12.081067 12.594813 2.187911 1.095654 10.215925 10.226373 10.703351 6.815547 8.065675 4.827259 10.502081 10.519338 4.360035 12.362531 2.506856 8.999526 12.838133 13.683942 2.513848 0.000000 2.885780 7.429777 5.667420 4.739204 5.403931 6.763456 6.969418 5.772723 7.693276 7.125967 3.459199 7.462522 5.125891 8.103739 6.238995 8.172989 4.940193 9.041784 7.658466 8.655519 2.172396 3.915905 5.691661 7.054290 10.022381 9.851113 1.093850 3.445457 2.187966 4.256690 9.042722 6.384238 9.173328 3.917380 9.393305 8.733893 8.745117 5.010963 5.421359 7.764117 11.048280 10.772218 0.000000 5.720659 7.288006 5.543950 4.701220 5.396216 6.698370 6.796171 5.635137 7.660309 6.898503 3.457479 7.502277 5.218642 7.859588 6.341598 7.900196 4.929552 8.974219 7.426526 8.711084 3.897033 2.174271 5.657381 6.899921 9.980589 9.864480 3.441076 1.094858 2.181474 4.432119 8.781794 6.548424 8.863370 4.084222 9.283295 8.456462 8.848135 2.508139 5.494676 7.608525 10.985623 10.798183 4.355705 0.000000 4.951995 8.295073 6.409612 5.455810 6.170747 7.606808 7.788498 6.413341 8.545273 7.767028 3.954484 8.241326 5.797039 8.912511 6.918683 8.904495 5.433824 9.940409 8.192217 9.424668 3.425368 3.442349 6.042234 7.451007 10.913887 10.683074 2.173772 2.185102 1.095058 4.793359 9.890179 6.964430 9.893837 4.376258 10.317737 9.279580 9.442079 4.351766 5.607518 8.076530 11.967129 11.593008 2.517742 2.522507 0.000000 0.2375761 0.1260009 0.0918868 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= 316 316 316 316 316 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18728 LenP2D= 58195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.59D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 316 316 316 316 316 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1551.38967076707 -1551.49924095057 -0.109570183505 -1551.65936010812 -0.160119157544 -1550.95713035511 0.702229753004 -1551.67437528123 -0.717244926116 -1551.75205379577 -0.077678514537 -1551.75317317103 -0.001119375262 -1551.75331532077 -0.000142149738 -1551.75332748131 -0.000012160543 -1551.75333177692 -0.000004295613 -1551.75341674777 -0.000084970849 -1551.75346383966 -0.000047091886 -1551.75346350743 0.000000332222 -1551.75346389743 -0.000000389993 -1551.75346390028 -0.000000002854 -1551.75346390081 -0.000000000528 -1551.75346390081 0.000000000003 -1551.75346390087 -0.000000000065 -1551.75346390094 -0.000000000067 -1551.75346390 19 1.546056346767e+03 -8.947362514814e+03 3.190282040734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 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. 7.26598314e-01 8.50876960e-01 5.14139833e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016083655 -0.009875310 -0.044714825 -0.008574465 -0.004390859 0.000557825 0.004977272 -0.007205482 -0.000668035 0.002467323 0.005703113 -0.000524957 -0.009090544 0.005730537 0.001026623 -0.004389119 -0.007434985 -0.001008777 -0.002669501 -0.013986253 0.002064790 -0.006433956 0.009263462 -0.000742118 0.011838262 -0.008866888 0.000199148 -0.002915890 -0.016670970 0.003365282 -0.001282131 -0.003206441 -0.000526612 -0.000145357 0.015094361 0.000127784 0.024743720 0.000314216 0.001509783 -0.024003203 0.008240380 -0.002818852 -0.022157062 -0.003174785 -0.000596688 0.024211309 -0.000534929 0.002286663 -0.004633359 0.010581712 -0.002814858 0.011333761 -0.009102736 0.000621063 -0.001438816 -0.006990637 0.001683566 0.001653408 0.008062797 0.000345321 0.009844867 0.008233070 0.027684376 -0.000613796 -0.002327804 0.005799915 0.009402257 0.004147265 -0.002631770 0.011498174 0.001472694 0.000565459 -0.008770867 -0.005441619 -0.000630978 -0.012431548 -0.002625473 -0.000667129 0.002007180 0.006704722 -0.004863857 0.004459438 0.002016661 0.011387512 0.005676486 0.009417662 0.001425271 -0.000305768 0.002032609 0.000652347 -0.001563812 0.000538742 0.000069226 -0.001087793 0.004205512 -0.000038967 0.001245718 -0.003541674 0.000282923 0.000436446 -0.000083213 0.001254200 0.001959849 0.001278296 0.000193112 0.000494391 -0.004603673 0.000321920 -0.002040230 0.004903429 0.000019325 -0.000801662 -0.001968855 0.001036472 0.002059359 0.003317482 -0.001507014 0.004760050 -0.001386769 -0.000017633 -0.002250578 -0.004070240 -0.000235760 -0.004441895 0.000829203 -0.000198846 -0.000047722 0.001223811 -0.002559418 0.001326314 0.000926538 0.003186851 0.001777146 0.003251319 0.000100338 0.044714825 0.008046323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1551.76628340557 -1551.76629643929 -0.000013033723 -1551.76629639045 0.000000048846 -1551.76629648202 -0.000000091575 -1551.76629649647 -0.000000014442 -1551.76629649968 -0.000000003211 -1551.76629649975 -0.000000000075 -1551.76629649970 0.000000000050 -1551.76629650 8 1.544806306923e+03 -8.874091408262e+03 3.154395725881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 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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57.403556 57.391216 57.387325 57.393174 57.396297 57.379798 57.387452 57.391126 80.067646 562.025025 1.544806306923D+03 PT11015.400S 2017-10-23T12:29:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.030305 -0.010290 0.164085 0.239459 0.250495 -0.282514 -0.140301 0.199357 0.263873 0.399604 0.362221 0.423156 -0.356935 -0.352472 -0.518187 -0.472196 -0.348728 -0.394641 -0.471965 -0.445496 -0.416633 -0.366975 -0.290943 -0.252319 -0.244108 -0.244985 -0.232328 -0.237743 -0.228443 0.254262 0.268357 0.238291 0.244890 0.262539 0.286104 0.245629 0.246044 0.263023 0.234834 0.234279 0.234285 0.231482 0.258775 0.236101 0.236752 0.00000 -9.94401 -9.94094 -9.93472 -9.93200 -9.93040 -9.92790 -9.92778 -9.92734 -9.92662 -9.92144 -9.91885 -9.91535 -9.91124 -9.91084 -9.91040 -9.90931 -9.90913 -9.90889 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1.22400 0.97502 1.00938 1.09075 0.93115 1.80147 1.80096 1.78489 0.22760 0.22738 0.22872 0.90468 0.90116 0.69578 0.94658 0.91841 0.62391 1.15972 0.83025 0.88162 0.77366 0.99765 1.09554 0.84132 0.00484 0.15548 0.28287 1.17433 0.81369 0.74481 0.53118 0.90849 0.90785 0.78205 -0.15537 -0.11505 0.22431 1.17434 0.81365 0.74528 0.48253 0.91423 0.90328 0.77299 -0.10833 -0.18032 0.23896 1.17433 0.81371 0.75031 0.46888 0.91256 0.91982 0.77927 -0.14750 -0.14411 0.22455 1.17434 0.81362 0.76022 0.44180 0.92914 0.88199 0.77404 -0.01462 0.28517 0.22167 1.17437 0.81375 0.76252 0.42516 0.87184 0.93489 0.77139 0.12915 0.01574 0.21913 1.17434 0.81372 0.74670 0.51981 0.90214 0.91663 0.78107 -0.09433 -0.17171 0.21470 1.17433 0.81370 0.75145 0.47919 0.91016 0.92403 0.77734 -0.09943 -0.20957 0.21669 1.17434 0.81378 0.75233 0.46529 0.92622 0.91402 0.76758 -0.09260 -0.35243 0.21124 1.17433 0.81367 0.74550 0.50553 0.81364 0.88428 0.90565 0.21532 -0.09278 -0.23920 1.17435 0.81378 0.75426 0.46910 0.92624 0.91574 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1.17441 0.81411 0.75353 0.53709 0.92637 0.92665 0.75134 0.02741 0.08112 0.25016 1.17442 0.81412 0.75501 0.53734 0.94124 0.91332 0.74786 0.14882 -0.03429 0.24426 1.17438 0.81405 0.75233 0.53113 0.79450 0.87798 0.94253 0.18369 0.06628 0.09281 1.17441 0.81415 0.75463 0.52976 0.78745 0.88243 0.93716 0.19949 0.05024 0.10790 1.17442 0.81415 0.75534 0.54701 0.79143 0.90561 0.90479 0.22147 0.15334 -0.03779 0.51553 0.23542 0.51279 0.21945 0.51554 0.24963 0.51556 0.24197 0.51884 0.23034 0.51122 0.20210 0.51648 0.24101 0.51613 0.24229 0.51377 0.22434 0.51621 0.25328 0.51600 0.25270 0.51602 0.25401 0.51608 0.25569 0.51104 0.22911 0.51446 0.24888 0.51432 0.25025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.035679 -0.022933 0.183711 0.243403 0.248186 -0.267366 -0.117940 0.196947 0.262093 0.420218 0.274061 0.427512 -0.358997 -0.365481 -0.515580 -0.494519 -0.329003 -0.390441 -0.468312 -0.438529 -0.311358 -0.344611 -0.290472 -0.253154 -0.242182 -0.242100 -0.229675 -0.237617 -0.229756 0.249053 0.267770 0.234823 0.242471 0.250821 0.286684 0.242512 0.241581 0.261899 0.230509 0.231302 0.229968 0.228232 0.259853 0.236660 0.235435 0.00000 6.45884372e-01 9.41638568e-01 6.59281953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6417 2.3934 1.6757 3.3514 -149.1840 -148.1804 -179.2885 1.0274 2.2261 3.2490 9.7003 10.7039 -20.4042 1.0274 2.2261 3.2490 -64.5162 -35.7092 62.5786 36.7281 -18.5400 14.5905 1.9227 0.8239 22.5149 2.6612 -8820.8898 -4429.1903 -941.0958 -134.0834 33.6142 29.5283 99.0734 56.6957 136.0724 -2171.2600 -2032.2730 -1007.0710 43.1656 28.8981 34.4907 0 -1551.7662965 9.357E-9 6.445E-6 7.2119423,7.9580987,-15.170041,0.763816,1.6550176,2.4155346 C01 [X(C27H16Cl1N1)] 0.6458844 0.9416386 0.659282 @ 0.000007398 0.000007286 0.000025474 -0.000003124 0.000009939 0.000008078 0.000002022 0.000004937 0.000004466 -0.000000661 -0.000009357 -0.000009238 0.000009465 0.000014039 -0.000003890 0.000002065 -0.000008207 -0.000010866 0.000007539 0.000000629 -0.000013205 -0.000008200 0.000010396 0.000000520 -0.000003304 -0.000002967 0.000004131 0.000003702 -0.000015081 -0.000001342 -0.000013584 -0.000004018 0.000015406 -0.000002007 0.000008298 0.000000521 0.000007689 -0.000012075 0.000008057 -0.000014023 0.000004169 0.000007431 -0.000004758 -0.000003605 -0.000003535 0.000008551 0.000006057 0.000002833 0.000008998 -0.000010540 0.000001149 -0.000003504 0.000008259 0.000002137 -0.000003410 0.000004831 -0.000003150 -0.000000203 -0.000004613 0.000000057 -0.000011506 -0.000003085 -0.000026878 -0.000001413 0.000001043 -0.000002155 0.000001104 -0.000001369 -0.000002993 -0.000002722 0.000001950 0.000005065 -0.000002296 0.000001226 -0.000000642 0.000003430 0.000000113 -0.000001574 0.000000430 -0.000003418 -0.000013442 0.000001180 0.000005186 -0.000009995 0.000000327 -0.000004772 0.000011485 -0.000000244 0.000004494 -0.000000652 0.000005478 -0.000003664 0.000001281 0.000005846 0.000001639 0.000000136 -0.000006303 -0.000001897 0.000000431 0.000004999 -0.000005279 0.000001519 -0.000001140 -0.000000001 -0.000000296 -0.000001510 -0.000000002 0.000002007 0.000000315 -0.000000329 -0.000000562 0.000001697 0.000001870 -0.000000216 -0.000002043 -0.000001896 0.000002056 -0.000002696 -0.000002430 -0.000001331 0.000002008 0.000002609 0.000000261 0.000001362 0.000003966 0.000000027 0.000001318 -0.000001800 0.000003632 0.000000130 -0.000001448 -0.000000930 0.000001600 -0.000001082 -0.000001265 373.7485999999997 AuxInfo=1/0/N:24,26,23,25,28,29,19,20,17,18,22,27,15,16,13,14,10,12,8,9,11,5,21,7,4,3,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:45ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s2s3;s3;s6;s8;s4;s9;s5;s7;s12s13;s10s14;s8;s9;s10;s12;s1s11;s11;s17;s19s23;s18;s20s25;s21;s22;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000190356 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C27H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.7485999999997 0 1 AuxInfo=1/0/N:24,26,23,25,28,29,19,20,17,18,22,27,15,16,13,14,10,12,8,9,11,5,21,7,4,3,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:45ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s2s3;s3;s6;s8;s4;s9;s5;s7;s12s13;s10s14;s8;s9;s10;s12;s1s11;s11;s17;s19s23;s18;s20s25;s21;s22;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14735.inp" -scrdir="/scratch/" chk=000190356-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 000190356 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000029 0.105009 0.025759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.050103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2623.1231073603 330 772 330 101 101 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7485999999997 AuxInfo=1/0/N:24,26,23,25,28,29,19,20,17,18,22,27,15,16,13,14,10,12,8,9,11,5,21,7,4,3,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:45ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s2s3;s3;s6;s8;s4;s9;s5;s7;s12s13;s10s14;s8;s9;s10;s12;s1s11;s11;s17;s19s23;s18;s20s25;s21;s22;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200650 0.000000 3.858039 2.501871 0.000000 3.155359 2.859465 1.432809 0.000000 3.679928 2.451011 2.483499 1.434839 0.000000 4.702950 1.360689 2.854540 2.483438 1.446008 0.000000 4.841703 1.367019 1.461836 2.451196 2.786065 2.352290 0.000000 4.290723 3.804996 1.480727 2.603635 3.887626 4.327619 2.517150 0.000000 5.671914 2.423853 4.319037 3.827108 2.523540 1.464609 3.682447 5.790495 0.000000 5.511838 4.221649 2.522999 3.880833 4.997593 5.097450 2.859929 1.448115 6.505573 0.000000 2.805161 4.356722 2.597625 1.502939 2.484893 3.823348 3.877880 3.168408 5.007235 4.607239 0.000000 5.775897 3.729054 5.183527 4.329468 2.894810 2.503349 4.855295 6.656407 1.436863 7.564272 5.172256 0.000000 3.887633 3.747649 3.828692 2.529451 1.450199 2.487741 4.233861 5.129976 2.873114 6.348999 2.864939 2.470194 0.000000 5.941755 2.370189 2.528520 3.793162 4.229468 3.633782 1.445527 2.890532 4.789504 2.452751 5.116141 6.089829 5.674960 0.000000 4.956225 4.217651 4.951627 3.788175 2.468345 2.857340 5.044270 6.342481 2.486893 7.460945 4.245702 1.447479 1.381150 6.428922 0.000000 6.222348 3.645524 2.904366 4.330216 5.115900 4.800068 2.454800 2.515703 6.063769 1.446284 5.400322 7.298283 6.555643 1.374339 7.474486 0.000000 4.105156 5.065494 2.578272 3.149942 4.578216 5.348854 3.865063 1.431023 6.799263 2.447420 3.011215 7.464381 5.568429 4.316488 6.897727 3.787811 0.000000 6.848263 2.847614 5.196780 5.002457 3.832406 2.519121 4.214300 6.600709 1.424286 7.061206 6.301922 2.469852 4.297134 4.978855 3.787273 6.341930 7.762703 0.000000 6.348357 5.646001 3.837740 5.094573 6.318471 6.511615 4.286416 2.496964 7.928677 1.427226 5.554062 8.962104 7.613022 3.735877 8.786512 2.472436 2.811117 8.480907 0.000000 7.020503 4.895472 6.576158 5.757112 4.322489 3.807080 6.126690 8.054341 2.471777 8.904092 6.563233 1.427684 3.774741 7.260509 2.509647 8.531537 8.889725 2.833597 10.315257 0.000000 1.823883 5.290901 3.560930 2.568007 3.351656 4.693722 4.834110 3.929786 5.765411 5.348991 1.415420 5.771551 3.424184 6.032174 4.718175 6.240955 3.474596 7.083516 6.149356 7.096952 0.000000 4.110783 5.174191 3.447653 2.527687 3.342380 4.636805 4.689419 3.814818 5.736213 5.176838 1.421471 5.796999 3.501450 5.843655 4.792767 6.037088 3.467316 7.029746 5.986362 7.131386 2.419195 0.000000 5.170898 6.281535 3.861460 4.552132 5.978086 6.691545 4.994847 2.481464 8.151228 2.825237 4.321564 8.859674 6.963288 5.135706 8.299007 4.270646 1.403817 9.050706 2.426481 10.283400 4.614696 4.592614 0.000000 6.221320 6.539012 4.370630 5.378844 6.741952 7.204493 5.178664 2.890927 8.662195 2.464006 5.455696 9.545268 7.889347 4.914171 9.165361 3.767018 2.453910 9.381961 1.399457 10.945077 5.864074 5.760412 1.419467 0.000000 7.902822 4.250433 6.566703 6.256505 4.978006 3.801504 5.617248 7.987984 2.454532 8.463472 7.461022 2.840974 5.136761 6.346328 4.288274 7.716207 9.118726 1.403045 9.882109 2.448364 8.174004 8.139891 10.425601 10.782333 0.000000 7.980208 5.104886 7.163468 6.576732 5.178067 4.309015 6.443767 8.634361 2.844542 9.298283 7.575417 2.458024 4.928152 7.371812 3.789499 8.714665 9.624148 2.453041 10.725231 1.402088 8.181722 8.186159 10.987147 11.501149 1.425311 0.000000 2.778287 6.657673 4.845165 3.868063 4.601841 6.001700 6.180009 5.007211 6.993901 6.410352 2.477807 6.824486 4.399498 7.343661 5.611076 7.440924 4.231194 8.356297 7.019637 8.079041 1.409162 2.822204 5.116629 6.487945 9.382120 9.260991 0.000000 4.625801 6.562048 4.757476 3.835576 4.590766 5.954090 6.063554 4.912202 6.967537 6.262758 2.471281 6.843945 4.455854 7.185872 5.671243 7.266689 4.219405 8.308944 6.872727 8.107910 2.802209 1.411312 5.091496 6.389667 9.351102 9.263794 2.447029 0.000000 4.099617 7.202382 5.333711 4.360834 5.109273 6.538160 6.700576 5.422372 7.523040 6.810601 2.859445 7.305257 4.840272 7.846007 6.037664 7.892459 4.554806 8.904901 7.345914 8.543786 2.432969 2.446395 5.335068 6.729204 9.919050 9.759828 1.413359 1.414395 0.000000 3.605066 4.640335 4.188006 2.763883 2.199726 3.476605 4.897515 5.291090 3.966598 6.632282 2.483592 3.457588 1.093508 6.336415 2.144055 7.055410 5.444559 5.390536 7.781837 4.652081 2.812842 2.963543 6.790108 7.864075 6.200952 5.894552 3.532521 3.648526 3.895985 0.000000 6.754208 2.517625 3.489527 4.615544 4.778870 3.877859 2.164751 3.982771 4.766336 3.463398 6.023415 6.162821 6.178182 1.093462 6.734665 2.169555 5.409552 4.635635 4.639394 7.183834 6.946621 6.751120 6.207196 5.897026 5.919840 7.086037 8.291706 8.125319 8.811828 6.961762 0.000000 5.468916 5.314106 5.931682 4.677052 3.462456 3.953895 6.119152 7.272172 3.470683 8.453366 4.872637 2.192076 2.150304 7.515339 1.096587 8.534793 7.700096 4.658217 9.745925 2.727595 5.173933 5.287291 9.087108 10.038557 4.915612 4.124136 5.846849 5.945067 6.204162 2.469867 7.831086 0.000000 7.217758 4.522576 4.000355 5.426184 6.178966 5.760007 3.455557 3.494241 6.941999 2.190988 6.477227 8.235275 7.624381 2.152778 8.498919 1.096230 4.637770 7.060566 2.668753 9.412540 7.292924 7.070932 4.867277 4.066308 8.393223 9.484652 8.465950 8.271595 8.904156 8.146724 2.526410 9.570463 0.000000 3.484586 5.294112 2.834661 2.874527 4.279021 5.298500 4.271751 2.191043 6.688826 3.447343 2.252958 7.153655 5.030230 5.006401 6.401436 4.693160 1.087371 7.797752 3.897503 8.576372 2.542403 2.688902 2.136322 3.420079 9.096036 9.443743 3.165311 3.277568 3.483773 4.724556 6.081006 7.097072 5.617532 0.000000 7.066807 2.480301 4.976783 5.091005 4.151849 2.713207 3.772040 6.270135 2.163624 6.518001 6.509770 3.448811 4.918060 4.256777 4.648304 5.630433 7.543909 1.093529 7.908174 3.926891 7.350496 7.265815 8.749529 8.922343 2.184848 3.455260 8.686336 8.612862 9.250186 5.997010 3.745536 5.600035 6.241469 7.730841 0.000000 7.322756 6.194182 4.696097 6.030960 7.171177 7.199824 4.881977 3.478161 8.564417 2.173978 6.599716 9.690370 8.518491 4.032105 9.633048 2.660621 3.907511 8.967962 1.096563 11.000565 7.216428 7.026828 3.428114 2.170451 10.353973 11.298306 8.110364 7.937862 8.439295 8.760487 4.752766 10.627072 2.385701 4.994009 8.288016 0.000000 7.378578 5.863470 7.333322 6.366629 4.949072 4.682422 7.032283 8.794830 3.461642 9.741862 6.972025 2.181857 4.108584 8.233296 2.731949 9.467924 9.513461 3.930104 11.134112 1.096519 7.393550 7.459190 10.916675 11.674569 3.446268 2.173117 8.229080 8.286919 8.646505 4.798338 8.218312 2.490084 10.384707 9.094018 5.023344 11.871938 0.000000 4.970659 4.916610 3.411109 2.704275 3.394707 4.481190 4.464330 3.838146 5.557960 5.050518 2.166312 5.725053 3.707424 5.540188 4.887738 5.773992 3.744347 6.758512 5.906708 7.032137 3.409407 1.095129 4.838420 5.831888 7.872519 7.994062 3.917311 2.179470 3.441071 3.406049 6.386783 5.455597 6.768915 3.230032 6.940940 6.875616 7.425847 0.000000 5.426582 7.214324 4.738329 5.206752 6.638747 7.498702 5.973250 3.463098 8.940404 3.920629 4.677039 9.531247 7.468979 6.207483 8.837023 5.366001 2.162119 9.923884 3.421743 10.958155 4.755463 4.805446 1.095488 2.184062 11.277105 11.750575 4.954502 4.997439 5.068507 7.144996 7.285593 9.537161 5.944372 2.441989 9.691773 4.339171 11.516467 5.180244 0.000000 7.122580 7.606820 5.465807 6.455478 7.829466 8.297444 6.242254 3.986116 9.753744 3.458592 6.446932 10.639759 8.954713 5.876978 10.243415 4.644766 3.445833 10.452811 2.173237 12.040210 6.773638 6.674509 2.189076 1.095213 11.854658 12.590907 7.268941 7.172201 7.455077 8.887369 6.808907 11.101377 4.753189 4.317543 9.964242 2.512366 12.766305 6.754939 2.522999 0.000000 8.833679 4.902633 7.333008 7.167743 5.954256 4.685729 6.246041 8.702371 3.447046 9.033729 8.436917 3.936470 6.207904 6.775358 5.383788 8.147227 9.906469 2.169193 10.429810 3.437243 9.170346 9.122203 11.169842 11.419219 1.095514 2.186249 10.409960 10.366466 10.959393 7.280031 6.189462 5.993896 8.711465 9.965203 2.524217 10.806743 4.347619 8.809341 12.066944 12.471124 0.000000 8.954687 6.174872 8.259104 7.655915 6.247256 5.404664 7.522410 9.729682 3.940165 10.380086 8.613979 3.451735 5.901399 8.408868 4.676937 9.762244 10.715785 3.441986 11.807115 2.170263 9.181578 9.194083 12.081067 12.594812 2.187911 1.095654 10.215924 10.226373 10.703351 6.815546 8.065675 4.827259 10.502081 10.519338 4.360035 12.362531 2.506857 8.999526 12.838133 13.683942 2.513848 0.000000 2.885780 7.429777 5.667420 4.739204 5.403932 6.763456 6.969418 5.772723 7.693275 7.125968 3.459199 7.462522 5.125891 8.103740 6.238995 8.172989 4.940194 9.041785 7.658465 8.655519 2.172397 3.915905 5.691661 7.054290 10.022382 9.851113 1.093850 3.445457 2.187967 4.256691 9.042722 6.384239 9.173328 3.917381 9.393305 8.733892 8.745116 5.010963 5.421359 7.764117 11.048281 10.772218 0.000000 5.720659 7.288007 5.543951 4.701220 5.396216 6.698370 6.796171 5.635138 7.660309 6.898504 3.457479 7.502277 5.218642 7.859589 6.341598 7.900197 4.929552 8.974219 7.426526 8.711085 3.897033 2.174272 5.657382 6.899921 9.980590 9.864481 3.441077 1.094858 2.181474 4.432120 8.781795 6.548424 8.863371 4.084222 9.283295 8.456462 8.848135 2.508139 5.494676 7.608525 10.985624 10.798183 4.355705 0.000000 4.951995 8.295073 6.409612 5.455809 6.170747 7.606808 7.788498 6.413341 8.545273 7.767028 3.954483 8.241326 5.797039 8.912512 6.918683 8.904495 5.433824 9.940408 8.192217 9.424668 3.425368 3.442348 6.042235 7.451007 10.913888 10.683074 2.173773 2.185102 1.095058 4.793359 9.890179 6.964430 9.893837 4.376258 10.317736 9.279580 9.442078 4.351766 5.607518 8.076531 11.967129 11.593008 2.517742 2.522507 0.000000 C27H16ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7485999999997 AuxInfo=1/0/N:24,26,23,25,28,29,19,20,17,18,22,27,15,16,13,14,10,12,8,9,11,5,21,7,4,3,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2/rA:45ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s2s3;s3;s6;s8;s4;s9;s5;s7;s12s13;s10s14;s8;s9;s10;s12;s1s11;s11;s17;s19s23;s18;s20s25;s21;s22;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375761 0.1260009 0.0918868 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= 22155 NPrTT= 114182 LenC2= 18728 LenP2D= 58195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.59D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 316 316 316 316 316 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1551.43640008496 -1551.52820335459 -0.091803269633 -1551.65891951719 -0.130716162595 -1551.10999175467 0.548927762517 -1551.71159057153 -0.601598816855 -1551.76248313193 -0.050892560404 -1551.76555985460 -0.003076722665 -1551.76597205935 -0.000412204748 -1551.76599798520 -0.000025925855 -1551.76600175469 -0.000003769485 -1551.76626841166 -0.000266656974 -1551.76630215680 -0.000033745139 -1551.76630191927 0.000000237530 -1551.76630220888 -0.000000289608 -1551.76630221468 -0.000000005801 -1551.76630221583 -0.000000001154 -1551.76630221593 -0.000000000103 -1551.76630221590 0.000000000038 -1551.76630222 18 1.544806229715e+03 -8.874091273466e+03 3.154395634175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 939524096 MDV= 939300127 LenX= 939300127 LenY= 939190786 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523312 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= 740000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.93D+03 2.79D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.44D+02 2.27D+00. 135 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.70D+00 1.38D-01. 135 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.18D-03 1.96D-03. 118 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 3.10D-07 3.24D-05. 21 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 3.84D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 8.42D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 682 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.219 15.915 346.589 9.000 -14.621 169.698 1085.951 32.627 747.205 22.508 -33.405 326.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10495.300S 2017-10-23T13:12:59.000+02:00 -100.70804 -13.99411 -9.97795 -9.94562 -9.94504 -9.94401 -9.94094 -9.93472 -9.93200 -9.93040 -9.92789 -9.92779 -9.92734 -9.92662 -9.92145 -9.91885 -9.91535 -9.91124 -9.91084 -9.91041 -9.90931 -9.90913 -9.90889 -9.90867 -9.90734 -9.90611 -9.90532 -9.90438 -9.90067 -9.18696 -7.01273 -6.99914 -6.99849 -0.87133 -0.82449 -0.79790 -0.78862 -0.76976 -0.76155 -0.74602 -0.73072 -0.70285 -0.69668 -0.68791 -0.67766 -0.67023 -0.66057 -0.64970 -0.60259 -0.58627 -0.57403 -0.56159 -0.55906 -0.54848 -0.54613 -0.52266 -0.51272 -0.48462 -0.47503 -0.46545 -0.46199 -0.45104 -0.43683 -0.43486 -0.42931 -0.41991 -0.40931 -0.40483 -0.39535 -0.39393 -0.38698 -0.38132 -0.37992 -0.37792 -0.37611 -0.36565 -0.36327 -0.35237 -0.35135 -0.34139 -0.33624 -0.33238 -0.32719 -0.32629 -0.30890 -0.30314 -0.30130 -0.29824 -0.29628 -0.29449 -0.28055 -0.27406 -0.26913 -0.24832 -0.24376 -0.23524 -0.22988 -0.21370 -0.20531 -0.20395 -0.19060 -0.09737 -0.07728 -0.06402 -0.06077 -0.05204 -0.03462 -0.03198 -0.02073 -0.00314 0.01038 0.04516 0.07249 0.07748 0.09548 0.10111 0.10686 0.10794 0.11215 0.11898 0.12391 0.12503 0.12674 0.12975 0.13160 0.13375 0.13582 0.14314 0.15110 0.15773 0.15797 0.16511 0.17791 0.18022 0.18570 0.19049 0.19553 0.19671 0.20396 0.21340 0.21493 0.22227 0.22480 0.23385 0.23737 0.24288 0.24415 0.24718 0.24900 0.25403 0.25492 0.26141 0.26840 0.27743 0.28039 0.28345 0.28911 0.29359 0.29467 0.30188 0.30759 0.31030 0.31398 0.32086 0.32184 0.32872 0.33293 0.33527 0.33857 0.34283 0.34661 0.35051 0.35406 0.35554 0.35632 0.36125 0.36489 0.36824 0.37332 0.37655 0.37905 0.38206 0.38307 0.38551 0.38705 0.38867 0.38999 0.39640 0.40083 0.40125 0.40754 0.41349 0.41991 0.42352 0.42416 0.42714 0.43498 0.43951 0.44147 0.44812 0.45345 0.45775 0.46944 0.47974 0.48073 0.49399 0.49587 0.51183 0.51452 0.52538 0.52755 0.53604 0.54405 0.54744 0.55292 0.56924 0.57097 0.58272 0.58966 0.59142 0.59489 0.60119 0.60368 0.61137 0.61417 0.62157 0.63122 0.64005 0.64438 0.65422 0.65587 0.67111 0.67626 0.68200 0.69381 0.70093 0.71724 0.72094 0.73588 0.75256 0.75401 0.76290 0.77090 0.78009 0.79377 0.80814 0.82394 0.83456 0.87035 0.88190 0.89538 0.90340 0.91139 0.92405 0.93004 0.93301 0.94848 0.94949 0.96662 0.97279 0.98695 0.99189 1.00259 1.00823 1.01014 1.02197 1.03074 1.03774 1.04757 1.08750 1.10322 1.10680 1.13388 1.14262 1.15459 1.16242 1.16970 1.19272 1.21123 1.21803 1.22318 1.24251 1.24699 1.25819 1.28391 1.29023 1.29855 1.30656 1.31541 1.34967 1.41574 1.46028 1.46277 1.48373 1.49872 1.53490 1.55170 5.89339 5.90991 5.93042 8.88473 22.25081 22.40859 22.43052 22.48194 22.49427 22.53049 22.55534 22.57169 22.58028 22.58129 22.59057 22.61081 22.64674 22.64773 22.66778 22.68037 22.69158 22.69371 22.69777 22.75000 22.76015 22.76501 22.77285 22.78206 22.79553 22.79797 22.82647 31.58734 217.79972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.035678 -0.022875 0.183683 0.243432 0.248392 -0.267494 -0.117957 0.196985 0.262113 0.420094 0.274285 0.427455 -0.359141 -0.365483 -0.515551 -0.494525 -0.328981 -0.390494 -0.468304 -0.438498 -0.311425 -0.344672 -0.290462 -0.253145 -0.242175 -0.242094 -0.229652 -0.237626 -0.229796 0.249064 0.267783 0.234820 0.242475 0.250828 0.286675 0.242514 0.241581 0.261893 0.230508 0.231299 0.229968 0.228229 0.259840 0.236668 0.235441 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 27 28 29 Cl N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.035678 -0.022875 0.183683 0.243432 0.248392 -0.267494 -0.117957 0.196985 0.262113 0.420094 0.274285 0.427455 -0.110077 -0.097699 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