Gaussian 09 GINC-KIMIK2035 CBGUSER 000038237 EM64L-G09RevD.01 6-May-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 271.63699999999983 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,15,13,11,5,10,14,6,8,7,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s2s3s5;s7;s6;s5;s8;s1s11;s13s14;s10;s10;s16;s17;s18s19;s5;s3;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23429.inp" -scrdir="/scratch/" chk=000038237.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 000038237 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 35 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 1 34.9688527 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 1.0078250 3 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 14 9 8 9 22 5 7 9 12 21 7 8 11 10 13 16 17 14 23 24 25 26 15 27 15 28 18 29 19 30 20 31 20 32 33 1.7208 1.2322 1.4099 1.3802 1.0169 1.4514 1.2889 1.5189 1.5254 1.097 1.493 1.4038 1.4045 1.4914 1.4029 1.3891 1.3892 1.3943 1.0882 1.0952 1.0962 1.0955 1.3948 1.088 1.3907 1.0869 1.3948 1.0858 1.395 1.0864 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 4 4 4 9 9 12 7 7 8 4 4 6 3 3 6 2 2 3 7 7 16 6 6 14 5 5 5 24 24 25 8 8 15 1 1 11 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 9 22 22 7 9 12 21 12 21 21 8 11 11 6 10 10 6 13 13 3 5 5 16 17 17 14 23 23 24 25 26 25 26 26 15 27 27 11 15 15 14 28 28 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 127.2449 116.3981 116.1915 119.4789 107.386 107.5975 112.368 111.6204 110.2168 107.6694 121.9817 118.1712 119.6172 124.7637 116.5124 118.7056 124.4113 116.466 119.1115 121.6466 122.2299 116.004 119.5904 119.5882 120.8214 120.4765 120.4942 119.0292 110.91 111.6054 110.6335 107.8376 108.2217 107.4847 120.7465 120.5345 118.6865 120.0779 119.9859 119.9265 119.9387 119.1737 120.8844 119.5963 122.5729 117.7793 119.5773 121.7409 118.6793 119.9972 120.0186 119.9818 119.9998 120.0091 119.991 120.0081 120.0015 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 22 22 8 8 22 22 7 7 7 5 5 4 4 12 12 21 21 4 4 4 9 9 9 21 21 21 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 3 3 6 6 7 7 17 17 7 7 16 16 6 6 23 23 8 8 27 27 1 1 11 11 10 10 29 29 10 10 30 30 16 16 31 31 17 17 32 32 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 9 9 9 9 5 5 5 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 13 6 13 2 5 2 5 9 12 21 6 10 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 4 10 4 10 3 13 3 13 14 23 14 23 16 17 16 17 15 27 15 27 18 29 18 29 19 30 19 30 1 15 1 15 14 28 14 28 13 28 13 28 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 25.7723 -155.4565 -159.1141 19.6571 -173.4239 10.466 11.4538 -164.6563 72.4331 -167.278 -48.9281 -1.9499 179.637 109.2921 -74.6226 -8.4101 167.6752 -128.0065 48.0788 -177.937 -57.6716 61.9607 -60.362 59.9034 179.5356 60.7281 -179.0065 -59.3742 -44.0009 134.3801 141.532 -40.087 9.4239 -169.317 -176.1869 5.0722 171.8539 -8.0325 -2.7481 177.3656 148.5189 -31.5094 -29.9948 149.9769 177.0647 -0.8359 -4.0957 178.0038 179.9847 -2.6832 0.0134 177.3455 -179.9775 -0.5628 -0.0062 179.4085 -179.5338 -0.6667 0.3542 179.2213 0.7082 -178.643 178.6469 -0.7043 -179.4389 -0.099 1.693 -178.9671 -0.0127 179.4168 -177.4717 1.9578 -0.0016 179.8948 -179.4343 0.4621 0.005 179.8963 -179.4247 0.4666 0.0022 -179.8891 -179.8943 0.2144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 10090 LenP2D= 32945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00659 0.01062 0.01107 0.01673 0.01763 0.01809 0.01836 0.01932 0.01975 0.02084 0.02103 0.02117 0.02152 0.02157 0.02158 0.02161 0.02172 0.02177 0.02181 0.02189 0.02196 0.02226 0.02267 0.02843 0.03145 0.05188 0.05395 0.05639 0.05787 0.08817 0.13818 0.15640 0.15982 0.15997 0.16000 0.16000 0.16000 0.16001 0.16013 0.16029 0.16056 0.16096 0.16306 0.18642 0.20640 0.21985 0.22002 0.22087 0.22593 0.23205 0.23845 0.24148 0.24602 0.24917 0.25021 0.25661 0.27514 0.29567 0.29906 0.30755 0.33172 0.34102 0.34129 0.34222 0.34302 0.34901 0.35054 0.35127 0.35195 0.35231 0.35264 0.35275 0.35541 0.35733 0.36034 0.40651 0.41654 0.41698 0.42351 0.43099 0.44737 0.44929 0.45779 0.46215 0.46404 0.46501 0.46778 0.47263 0.47463 0.51340 0.68061 0.90759 RFO step: Lambda=-1.86933891D-06. 1 2 3 0.00217949 0.00000394 0.00000000 0.00000762 0.00000730 0.00000730 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 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 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 3.44342 2.37630 2.68245 2.66067 1.93749 2.81023 2.49309 2.91924 2.89355 2.10758 2.83331 2.70627 2.69002 2.83385 2.68742 2.68622 2.68653 2.64764 2.06597 2.08544 2.08169 2.08498 2.65592 2.07099 2.66637 2.06622 2.66879 2.06937 2.66239 2.06766 2.67077 2.07020 2.67616 2.07035 2.07056 2.22904 2.05121 1.98661 2.08691 1.88605 1.91554 1.92930 1.94512 1.86124 1.92573 2.12742 2.08833 2.06708 2.16916 2.03799 2.07602 2.13438 2.05768 2.09006 2.10589 2.18375 1.99346 2.12803 2.08042 2.07390 2.10190 2.08269 2.09857 1.93701 1.92063 1.91208 1.89020 1.90515 1.89820 2.11552 2.08269 2.08477 2.08315 2.07762 2.12239 2.06817 2.10817 2.10671 2.10333 2.09575 2.08381 2.10463 2.06365 2.11485 2.09822 2.08962 2.09533 2.09843 2.09110 2.09365 2.08780 2.09744 2.09794 0.74242 -2.44917 -2.60553 0.48607 3.05229 -0.07593 0.11065 -3.01756 1.28616 -2.87264 -0.74456 -0.04392 3.09082 1.96366 -1.19200 -0.14237 2.98516 -2.24502 0.88251 3.11795 -1.07325 1.01291 -1.07658 1.01540 3.10156 0.98775 3.07973 -1.11729 -0.73070 2.41788 2.43975 -0.69484 0.02868 -3.06202 -3.14144 0.05104 3.08692 -0.04675 -0.02681 3.12271 2.65537 -0.44179 -0.49270 2.69333 -3.12700 0.03697 -0.03408 3.12989 -3.10316 0.01209 -0.00584 3.10941 3.10991 -0.02117 0.01136 -3.11972 3.13213 -0.01580 -0.01746 3.11779 -0.00825 -3.13229 3.11094 -0.01310 -3.11440 0.00966 0.03351 -3.12562 -0.00396 3.13120 -3.11938 0.01577 -0.00710 3.13448 3.12367 -0.01794 0.00833 -3.13675 -3.12680 0.01130 -0.00283 -3.14093 3.13877 0.00067 -0.00005 0.00033 0.00004 0.00001 0.00005 0.00002 0.00013 0.00018 0.00001 0.00010 0.00009 0.00013 -0.00006 -0.00007 -0.00001 0.00010 0.00012 0.00004 0.00005 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00009 0.00004 -0.00003 0.00006 0.00000 0.00002 0.00006 0.00003 0.00006 0.00003 0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00009 0.00001 -0.00003 -0.00004 -0.00010 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00019 -0.00019 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00001 -0.00005 0.00009 -0.00004 0.00006 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 0.00004 0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00006 0.00003 -0.00001 -0.00002 0.00002 -0.00008 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00010 -0.00009 0.00009 -0.00010 -0.00006 -0.00005 0.00002 -0.00006 0.00012 -0.00007 0.00013 -0.00011 0.00009 -0.00011 0.00009 -0.00002 -0.00003 -0.00002 0.00007 0.00006 0.00006 -0.00004 -0.00004 -0.00004 0.00010 -0.00008 0.00012 -0.00006 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00007 0.00011 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00088 -0.00004 -0.00025 0.00017 -0.00004 0.00032 0.00011 -0.00018 -0.00014 -0.00013 -0.00039 0.00011 0.00020 -0.00037 0.00010 -0.00009 0.00007 -0.00024 -0.00007 -0.00008 -0.00001 -0.00010 -0.00006 -0.00003 -0.00009 -0.00009 -0.00013 0.00004 -0.00010 0.00002 -0.00002 -0.00005 -0.00003 -0.00005 -0.00006 0.00051 0.00020 -0.00049 -0.00003 0.00009 -0.00049 -0.00012 0.00017 0.00021 0.00017 0.00012 -0.00015 0.00001 0.00065 -0.00036 -0.00028 0.00023 -0.00014 -0.00011 -0.00035 0.00012 0.00027 -0.00023 0.00010 0.00013 -0.00015 -0.00002 0.00018 -0.00010 -0.00005 0.00042 -0.00007 -0.00008 -0.00013 0.00018 -0.00028 0.00011 -0.00009 -0.00025 0.00034 -0.00024 0.00025 -0.00001 -0.00008 -0.00011 0.00020 -0.00010 -0.00008 0.00018 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00007 -0.00006 -0.00001 -0.00027 -0.00070 0.00070 0.00027 0.00273 -0.00110 0.00173 -0.00210 0.00122 0.00118 0.00098 -0.00328 0.00238 -0.00254 0.00149 -0.00210 0.00194 -0.00253 0.00150 0.00017 -0.00001 0.00006 0.00007 -0.00012 -0.00005 0.00055 0.00036 0.00043 0.00243 -0.00334 0.00362 -0.00215 0.00018 0.00062 -0.00100 -0.00056 -0.00044 -0.00051 0.00071 0.00064 -0.00212 -0.00226 0.00321 0.00307 0.00046 0.00036 0.00006 -0.00005 -0.00041 0.00027 -0.00028 0.00040 0.00034 0.00009 0.00022 -0.00003 -0.00019 -0.00037 -0.00012 -0.00030 0.00031 -0.00022 0.00040 -0.00012 -0.00033 0.00020 -0.00014 0.00038 0.00019 0.00007 -0.00049 -0.00061 -0.00007 -0.00028 0.00019 -0.00003 -0.00003 -0.00023 0.00009 -0.00011 -0.00003 0.00017 0.00019 0.00039 -0.00090 0.00021 0.00034 -0.00017 0.00009 -0.00031 0.00000 0.00051 0.00014 0.00029 0.00046 -0.00002 -0.00030 0.00026 -0.00018 0.00019 0.00005 0.00023 0.00015 0.00006 0.00000 0.00016 0.00007 0.00005 0.00013 0.00014 0.00007 0.00004 0.00004 -0.00001 0.00005 0.00008 0.00007 0.00009 0.00009 -0.00038 -0.00029 0.00039 0.00049 0.00061 0.00062 0.00019 -0.00045 -0.00098 -0.00002 -0.00006 0.00014 -0.00006 -0.00060 0.00075 -0.00015 -0.00030 0.00012 0.00017 0.00020 -0.00009 -0.00006 0.00017 0.00009 -0.00025 0.00023 -0.00003 -0.00020 -0.00005 -0.00012 -0.00055 0.00019 0.00023 0.00031 -0.00022 0.00033 -0.00012 0.00005 0.00035 -0.00040 0.00028 -0.00025 -0.00003 0.00015 -0.00016 0.00000 0.00015 -0.00019 0.00004 0.00000 -0.00007 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0.00008 -0.00006 0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00007 -0.00009 -0.00010 0.00044 0.00069 0.00014 0.00006 -0.00028 -0.00077 0.00015 0.00003 0.00000 -0.00005 0.00005 0.00039 -0.00043 -0.00010 0.00001 0.00007 -0.00014 0.00004 0.00017 -0.00006 0.00019 -0.00011 0.00007 -0.00005 -0.00002 -0.00015 -0.00016 -0.00013 0.00012 0.00016 0.00018 -0.00005 0.00006 -0.00001 -0.00004 0.00010 -0.00006 0.00004 0.00001 -0.00003 0.00007 -0.00027 0.00021 0.00005 -0.00027 0.00022 0.00000 -0.00007 0.00007 0.00002 -0.00007 0.00006 -0.00002 0.00000 0.00001 0.00261 0.00204 0.00185 0.00128 0.00291 -0.00413 0.00365 -0.00339 0.00040 0.00058 0.00089 -0.00215 0.00267 -0.00420 0.00321 -0.00465 0.00275 -0.00418 0.00322 -0.00038 -0.00043 -0.00039 0.00040 0.00034 0.00038 -0.00064 -0.00069 -0.00066 0.00165 -0.00326 0.00224 -0.00268 -0.00060 -0.00002 -0.00118 -0.00060 0.00021 0.00026 0.00077 0.00082 -0.00097 -0.00137 0.00358 0.00318 0.00060 0.00046 0.00004 -0.00010 -0.00014 0.00017 0.00026 0.00058 0.00009 0.00024 -0.00030 -0.00015 -0.00050 -0.00039 -0.00055 -0.00044 0.00034 -0.00011 0.00049 0.00004 -0.00006 0.00039 -0.00018 0.00027 -0.00001 0.00002 -0.00032 -0.00029 0.00008 0.00008 -0.00007 -0.00007 -0.00021 0.00015 -0.00024 0.00012 0.00017 -0.00018 0.00017 -0.00018 3.44339 2.37646 2.68252 2.66066 1.93754 2.81025 2.49321 2.91957 2.89356 2.10774 2.83339 2.70636 2.68991 2.83374 2.68733 2.68631 2.68665 2.64764 2.06605 2.08542 2.08168 2.08504 2.65594 2.07101 2.66642 2.06627 2.66873 2.06945 2.66233 2.06767 2.67079 2.07024 2.67620 2.07038 2.07059 2.22911 2.05112 1.98651 2.08735 1.88674 1.91569 1.92936 1.94484 1.86048 1.92588 2.12746 2.08834 2.06703 2.16921 2.03839 2.07559 2.13428 2.05768 2.09012 2.10575 2.18378 1.99363 2.12797 2.08061 2.07378 2.10197 2.08264 2.09854 1.93686 1.92047 1.91195 1.89032 1.90531 1.89838 2.11547 2.08275 2.08476 2.08311 2.07772 2.12234 2.06820 2.10818 2.10667 2.10339 2.09549 2.08401 2.10468 2.06338 2.11508 2.09822 2.08954 2.09540 2.09845 2.09103 2.09371 2.08778 2.09745 2.09796 0.74503 -2.44712 -2.60368 0.48736 3.05520 -0.08006 0.11430 -3.02096 1.28656 -2.87206 -0.74367 -0.04606 3.09349 1.95946 -1.18879 -0.14702 2.98791 -2.24920 0.88573 3.11757 -1.07368 1.01252 -1.07618 1.01575 3.10195 0.98711 3.07904 -1.11795 -0.72905 2.41462 2.44200 -0.69752 0.02808 -3.06204 3.14057 0.05044 3.08712 -0.04649 -0.02603 3.12353 2.65440 -0.44316 -0.48912 2.69651 -3.12640 0.03743 -0.03404 3.12979 -3.10330 0.01226 -0.00558 3.10998 3.11000 -0.02094 0.01106 -3.11987 3.13163 -0.01619 -0.01802 3.11735 -0.00791 -3.13239 3.11143 -0.01306 -3.11446 0.01004 0.03334 -3.12534 -0.00397 3.13122 -3.11970 0.01548 -0.00702 3.13456 3.12360 -0.01801 0.00812 -3.13660 -3.12704 0.01142 -0.00266 -3.14112 3.13894 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000060 0.008823 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081320e-06 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 14 9 8 9 22 5 7 9 12 21 7 8 11 10 13 16 17 14 23 24 25 26 15 27 15 28 18 29 19 30 20 31 20 32 33 1.8222 1.2575 1.4195 1.408 1.0253 1.4871 1.3193 1.5448 1.5312 1.1153 1.4993 1.4321 1.4235 1.4996 1.4221 1.4215 1.4216 1.4011 1.0933 1.1036 1.1016 1.1033 1.4055 1.0959 1.411 1.0934 1.4123 1.0951 1.4089 1.0942 1.4133 1.0955 1.4162 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 8 8 9 5 4 4 4 9 9 12 7 7 8 4 4 6 3 3 6 2 2 3 7 7 16 6 6 14 5 5 5 24 24 25 8 8 15 1 1 11 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 9 22 22 7 9 12 21 12 21 21 8 11 11 6 10 10 6 13 13 3 5 5 16 17 17 14 23 23 24 25 26 25 26 26 15 27 27 11 15 15 14 28 28 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 127.7147 117.5256 113.8241 119.571 108.0629 109.7525 110.5409 111.4469 106.6414 110.3365 121.8924 119.6527 118.4349 124.2835 116.7684 118.947 122.291 117.8961 119.7513 120.6587 125.1194 114.217 121.9273 119.1993 118.8255 120.4301 119.3294 120.239 110.9826 110.0441 109.5539 108.3007 109.157 108.7587 121.2101 119.3293 119.4483 119.3559 119.039 121.6041 118.4973 120.7894 120.7055 120.5118 120.0779 119.3933 120.5866 118.2384 121.1722 120.2191 119.7263 120.0536 120.2313 119.8114 119.9573 119.6219 120.1746 120.2033 -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 = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 22 22 8 8 22 22 7 7 7 5 5 4 4 12 12 21 21 4 4 4 9 9 9 21 21 21 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 3 3 6 6 7 7 17 17 7 7 16 16 6 6 23 23 8 8 27 27 1 1 11 11 10 10 29 29 10 10 30 30 16 16 31 31 17 17 32 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 9 9 9 9 5 5 5 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 13 6 13 2 5 2 5 9 12 21 6 10 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 4 10 4 10 3 13 3 13 14 23 14 23 16 17 16 17 15 27 15 27 18 29 18 29 19 30 19 30 1 15 1 15 14 28 14 28 13 28 13 28 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 42.5374 -140.3268 -149.2859 27.8498 174.8834 -4.3504 6.34 -172.8937 73.6913 -164.5902 -42.6604 -2.5163 177.0909 112.5094 -68.2964 -8.1572 171.0369 -128.63 50.5641 178.6454 -61.4927 58.0355 -61.6836 58.1782 177.7065 56.5937 176.4555 -64.0162 -41.8662 138.5345 139.7876 -39.8116 1.6431 -175.441 180.0087 2.9245 176.8673 -2.6786 -1.5359 178.9183 152.1414 -25.3127 -28.2295 154.3165 -179.164 2.1182 -1.9528 179.3294 -177.7978 0.6927 -0.3346 178.1559 178.1845 -1.2131 0.6509 -178.7467 179.4578 -0.9052 -1.0005 178.6365 -0.4727 -179.4669 178.2436 -0.7506 -178.4417 0.5533 1.9202 -179.0848 -0.2268 179.4043 -178.7276 0.9035 -0.4067 179.5925 178.9731 -1.0277 0.4774 -179.7226 -179.1525 0.6475 -0.1624 -179.9623 179.8384 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63699999999983 AuxInfo=1/0/N:12,20,18,19,16,17,15,13,11,5,10,14,6,8,7,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s2s3s5;s7;s6;s5;s8;s1s11;s13s14;s10;s10;s16;s17;s18s19;s5;s3;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.078851 0.000000 5.932627 2.282029 0.000000 6.307732 3.281673 3.014548 0.000000 6.648221 2.412766 2.459648 1.451397 0.000000 4.012810 4.276993 2.489069 2.466740 2.854977 0.000000 5.179768 4.035010 2.999763 1.288870 2.368302 1.493034 0.000000 4.526784 3.604633 1.409909 3.091055 2.918268 1.403782 2.533758 0.000000 6.891054 1.232191 1.380151 2.393929 1.518855 3.080473 2.971061 2.499610 0.000000 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5.404502 6.351285 1.412261 2.824109 0.000000 7.358644 7.336350 6.634815 4.226241 5.697115 5.012993 3.820469 6.259364 6.509957 2.458527 5.236728 6.293664 7.403885 6.563397 7.548376 2.824124 1.408875 2.445715 0.000000 7.080458 7.996839 6.998914 5.053445 6.524169 5.261755 4.344169 6.486874 7.133281 2.845308 5.277660 7.335699 7.470314 6.459591 7.471567 2.449712 2.449405 1.413309 1.416164 0.000000 6.032050 3.204333 2.647551 2.149245 1.115284 2.655553 2.653912 2.674193 2.148732 4.087882 3.665888 2.185274 3.727193 4.457333 4.514833 5.169757 4.713582 6.477548 6.116530 6.882786 0.000000 6.564295 2.470031 1.025274 3.948706 3.393787 3.354376 3.920908 2.100315 2.049328 5.136553 4.521961 4.575131 2.632952 4.768949 4.018221 5.521676 6.247181 6.852715 7.448405 7.716604 3.583147 0.000000 2.916930 6.497684 4.667639 3.892934 4.620022 2.178572 2.723848 3.445140 5.258401 2.782708 1.093267 5.906972 3.909605 2.168187 3.442023 2.817741 3.795995 3.833876 4.595359 4.615252 4.197266 5.478249 0.000000 8.538362 2.890790 4.077173 3.435685 2.184633 5.002089 4.562574 4.797131 2.815971 5.821355 6.144722 1.103570 5.841700 6.951202 6.850034 7.072696 6.024201 8.258960 7.379518 8.398172 2.514609 4.711930 6.601386 0.000000 8.857012 2.738333 4.127814 2.731644 2.171248 4.924717 4.033831 4.951248 2.772699 5.003133 6.188973 1.101584 6.239975 7.226160 7.276195 6.277818 4.990705 7.309705 6.239451 7.299903 3.098087 4.785791 6.516924 1.787402 0.000000 8.159110 3.948853 4.630338 2.697010 2.166281 4.683485 3.865677 5.005554 3.494779 4.834026 5.673101 1.103322 6.214180 6.728339 6.993299 6.214950 4.712201 7.243163 6.001996 7.158367 2.541096 5.489854 5.839127 1.798418 1.792348 0.000000 4.959393 4.640455 2.640378 5.219339 4.692892 3.458493 4.737392 2.179517 3.899810 5.898747 3.912243 6.038035 1.095922 3.415430 2.165837 6.008597 7.199721 7.356307 8.354313 8.428169 4.276477 2.442332 5.005475 6.074190 6.587933 6.731115 0.000000 2.927577 6.826182 4.611619 6.327634 6.136135 3.955016 5.452322 3.456526 5.839224 6.270077 3.443852 7.562455 2.178086 2.182189 1.093398 6.065653 7.603740 7.243404 8.568065 8.415229 5.463766 4.731087 4.341958 7.727098 8.264327 7.975072 2.504018 0.000000 4.600157 6.194287 4.455486 4.010792 5.079915 2.733643 2.782458 3.653395 5.182487 2.186336 2.717581 6.424570 4.321503 3.585530 4.306701 1.095065 3.444048 2.170648 3.918936 3.436969 5.197211 5.008849 2.696011 7.260012 6.627441 6.637103 5.236274 5.200923 0.000000 7.218146 5.735956 5.397102 2.512922 3.848945 4.113635 2.693232 5.231883 4.933374 2.165690 4.706184 4.208618 6.531836 6.105132 6.915220 3.430661 1.094156 3.917991 2.185849 3.448306 4.322439 6.316961 4.306257 5.290953 4.236668 3.827595 7.410573 7.996050 4.338076 0.000000 6.150337 8.287768 6.829142 5.782232 7.108982 5.090482 4.726091 6.129945 7.374297 3.449943 4.859677 8.242071 6.789538 5.694637 6.608575 2.174610 3.919555 1.095505 3.440194 2.179075 7.340753 7.364411 4.375037 9.210305 8.289708 8.274649 7.696479 7.394793 2.492981 5.013346 0.000000 8.301337 7.975890 7.500934 4.883759 6.309744 5.964190 4.691520 7.204194 7.225145 3.448781 6.208306 6.681263 8.392060 7.553215 8.557991 3.919701 2.172545 3.439194 1.095580 2.180673 6.769612 8.333892 5.523743 7.774502 6.558789 6.267611 9.334968 9.586197 5.014504 2.519985 4.346918 0.000000 7.859036 9.031671 8.065556 6.121210 7.598857 6.331985 5.439798 7.551620 8.202416 3.940996 6.268440 8.357065 8.494367 7.391374 8.435993 3.442835 3.442195 2.180526 2.183406 1.095691 7.968407 8.754802 5.552313 9.431857 8.276232 8.142013 9.450429 9.341208 4.340637 4.356604 2.512705 2.514456 0.000000 0.3043547 0.2861013 0.1657136 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 10033 LenP2D= 32632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1260.79190226143 -1260.72247066135 0.069431600073 -1260.97484041920 -0.252369757844 -1261.00960668045 -0.034766261249 -1261.13364934282 -0.124042662371 -1261.13817792448 -0.004528581664 -1261.13998249494 -0.001804570452 -1261.14023801064 -0.000255515702 -1261.14027012505 -0.000032114412 -1261.14027241153 -0.000002286482 -1261.14052987370 -0.000257462173 -1261.14053007976 -0.000000206056 -1261.14053010880 -0.000000029045 -1261.14053040784 -0.000000299039 -1261.14053044008 -0.000000032238 -1261.14053044183 -0.000000001751 -1261.14053044196 -0.000000000130 -1261.14053044205 -0.000000000093 -1261.14053044206 -0.000000000002 -1261.14053044 19 1.257151491293e+03 -6.112046845098e+03 2.016551696729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.29290203e-02 -1.35960660e+00 2.94638954e-02 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 17 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 1 -0.018405820 -0.038392052 0.016950374 0.020804607 0.028456837 -0.023336083 -0.010310620 -0.013186147 -0.002385000 -0.006525218 0.020083474 0.003315418 -0.001123964 0.016525948 0.010686593 -0.016539874 0.011532054 0.004162930 -0.009853011 -0.015915737 -0.004401550 0.016779709 0.003427715 -0.005095432 -0.000791942 -0.005600936 0.017877713 0.030406910 -0.005247673 0.008009868 -0.002652457 -0.006345791 0.003471366 0.006337317 0.005373183 0.000363815 0.004964955 -0.009169263 0.001056304 0.005752665 0.027477455 -0.005683872 0.013553199 -0.005676598 -0.009471529 -0.007691818 -0.012261334 -0.014440023 -0.011447720 0.013689623 0.010755732 -0.004429230 -0.006935388 -0.007779372 -0.004743098 0.007615616 0.004961640 -0.013971610 -0.001518919 -0.003091905 0.003259781 -0.011825856 0.002922451 0.002882802 0.002422664 -0.006558969 -0.004004430 0.002210307 0.000025614 0.006140173 0.001432032 0.001137070 -0.001043692 0.000262090 -0.004294748 -0.003915469 -0.002355786 0.004554684 0.004868412 0.000890629 -0.002547703 0.001017049 -0.005344489 -0.000577836 0.006557676 -0.002838150 0.000247769 0.007140768 0.001933700 0.001550515 -0.002293430 -0.004258540 -0.004300734 -0.003942258 0.004049440 0.003065502 -0.006780364 -0.000510106 -0.001150603 0.038392052 0.010442605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.15856245715 -1261.15867722752 -0.000114770366 -1261.15867139854 0.000005828982 -1261.15867898702 -0.000007588482 -1261.15891181617 -0.000232829152 -1261.15891185870 -0.000000042527 -1261.15891208840 -0.000000229704 -1261.15891231376 -0.000000225360 -1261.15891238225 -0.000000068485 -1261.15891238378 -0.000000001532 -1261.15891238399 -0.000000000208 -1261.15891238400 -0.000000000009 -1261.15891238400 -0.000000000005 -1261.15891238 13 1.255874926650e+03 -6.055134076238e+03 1.988850582487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 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 -100.716221 -18.755114 -14.056695 -14.006890 -10.019601 -9.986567 -9.984500 -9.966306 -9.951357 -9.948662 -9.945023 -9.942811 -9.941409 -9.926702 -9.916889 -9.916585 -9.915236 -9.913704 -9.910655 -9.881259 -9.195195 -7.021045 -7.007183 -7.006834 -0.970897 -0.889490 -0.857461 -0.825873 -0.785730 -0.775724 -0.731415 -0.709732 -0.689562 -0.683311 -0.677010 -0.617903 -0.604606 -0.586524 -0.560076 -0.554336 -0.529495 -0.521553 -0.495653 -0.472636 -0.458440 -0.455487 -0.447019 -0.436859 -0.420769 -0.416397 -0.403393 -0.394401 -0.382798 -0.378155 -0.375832 -0.366528 -0.361676 -0.352624 -0.342708 -0.339556 -0.330942 -0.324103 -0.314455 -0.310363 -0.307248 -0.295406 -0.282332 -0.268544 -0.259643 -0.235346 -0.234477 -0.221560 -0.214882 -0.208455 -0.098764 -0.074070 -0.065745 -0.044149 -0.035392 -0.029093 -0.002483 0.050531 0.067200 0.085834 0.090738 0.096748 0.101874 0.119199 0.121720 0.126446 0.129903 0.134314 0.136580 0.143840 0.147975 0.158906 0.162271 0.172061 0.180339 0.185776 0.189199 0.194064 0.201704 0.212148 0.216137 0.220213 0.232667 0.243423 0.248930 0.254286 0.258918 0.266592 0.277066 0.280657 0.284039 0.289160 0.300813 0.306129 0.310420 0.316331 0.325370 0.329507 0.334076 0.341205 0.351229 0.351567 0.357583 0.365439 0.366728 0.373554 0.378893 0.379901 0.387992 0.392919 0.397014 0.399080 0.405737 0.412540 0.423417 0.428289 0.434858 0.443438 0.455080 0.464937 0.467260 0.481065 0.489420 0.494840 0.500169 0.520560 0.527767 0.534981 0.542988 0.567389 0.574178 0.593132 0.599925 0.608568 0.619269 0.625925 0.636127 0.653600 0.654513 0.671936 0.674108 0.684717 0.698822 0.709197 0.721374 0.748596 0.769587 0.779329 0.809601 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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 H 1S 2S 22 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|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 0.74384 1.22402 0.97469 1.01019 1.08934 0.92815 1.80009 1.78771 1.79966 0.22757 0.22845 0.22792 0.88887 0.73224 0.87999 0.91202 0.67364 0.91752 1.13253 0.85916 0.97693 0.85189 1.04342 1.14420 1.18625 0.33261 0.31328 0.37464 1.15916 0.83107 0.82345 0.75315 1.10333 0.97317 1.04199 0.37762 0.09125 0.27383 1.15986 0.83015 0.88618 0.81863 0.95708 1.07975 0.84301 0.04781 0.17880 0.25228 1.17433 0.81405 0.73380 0.59656 0.79424 0.94016 0.87818 0.04081 0.16203 0.10898 1.17432 0.81380 0.74687 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0.00577 0.15140 0.20364 1.17441 0.81412 0.75482 0.53187 0.92309 0.86646 0.81604 0.04589 0.14414 0.15902 1.17444 0.81414 0.75717 0.53729 0.93825 0.85120 0.80691 0.14489 0.07524 0.13768 0.50962 0.23223 0.48872 0.18585 0.50940 0.19240 0.50904 0.27751 0.50706 0.24719 0.50941 0.27218 0.51273 0.24036 0.51058 0.22612 0.51577 0.23135 0.51125 0.21728 0.51574 0.25394 0.51562 0.25416 0.51556 0.25233 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 Cl 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 H -0.045914 -0.214914 -0.428009 -0.053539 -0.243142 0.222316 -0.022484 0.300009 0.124778 0.313172 -0.332808 -0.705889 -0.402052 -0.141777 -0.211069 -0.364807 -0.378301 -0.235082 -0.229874 -0.237224 0.258147 0.325436 0.298202 0.213455 0.245753 0.218406 0.246913 0.263305 0.252883 0.271463 0.230318 0.230221 0.232108 0.00000 -1.13163377e-01 -1.19373587e+00 -4.26903468e-02 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-0.000110925 0.000082396 0.000112807 -0.000007590 0.000015150 0.000041146 0.000015341 -0.000099139 -0.000172031 0.000089545 0.000058222 0.000103910 -0.000013955 -0.000185681 -0.000047344 -0.000105406 -0.000208345 0.000075006 0.000044897 0.000046010 -0.000012093 0.000027343 0.000025171 -0.000018308 0.000001055 -0.000022816 0.000016289 -0.000014498 0.000083125 -0.000124448 -0.000040781 0.000014858 -0.000004528 -0.000050466 -0.000060137 -0.000001963 -0.000016737 -0.000005656 -0.000032425 -0.000028228 -0.000009778 -0.000026620 -0.000036506 -0.000038194 -0.000025551 0.000026058 0.000016072 -0.000014486 -0.000017470 0.000010053 -0.000037367 -0.000017936 0.000089406 -0.000040110 0.000036712 0.000064645 -0.000008225 -0.000004090 0.000007832 -0.000032395 -0.000018615 -0.000003741 0.000023008 0.000021530 -0.000027536 -0.000014468 0.000004529 271.63699999999983 AuxInfo=1/0/N:12,20,18,19,16,17,15,13,11,5,10,14,6,8,7,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s2s3s5;s7;s6;s5;s8;s1s11;s13s14;s10;s10;s16;s17;s18s19;s5;s3;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000038237 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,15,13,11,5,10,14,6,8,7,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s2s3s5;s7;s6;s5;s8;s1s11;s13s14;s10;s10;s16;s17;s18s19;s5;s3;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5849.inp" -scrdir="/scratch/" chk=000038237-Freq.chk nprocshared=4 mem=3GB #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 000038237 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 35 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 1 34.9688527 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 1.0078250 3 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 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 (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| 0.000562 0.000144 0.014534 0.004565 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.986852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.2496275665 234 544 234 74 74 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 33 33 33 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 0 271.63699999999983 AuxInfo=1/0/N:12,20,18,19,16,17,15,13,11,5,10,14,6,8,7,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s2s3s5;s7;s6;s5;s8;s1s11;s13s14;s10;s10;s16;s17;s18s19;s5;s3;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.236754 0.000000 6.055825 2.317166 0.000000 6.434994 3.408714 2.996514 0.000000 6.738074 2.490519 2.480547 1.487112 0.000000 4.125498 4.387418 2.497566 2.493368 2.898775 0.000000 5.309598 4.181077 2.983651 1.319286 2.426612 1.499321 0.000000 4.637639 3.655498 1.419491 3.112399 2.925550 1.432098 2.562750 0.000000 7.033887 1.257482 1.407966 2.454075 1.544795 3.161678 3.062135 2.538213 0.000000 5.576337 5.425857 4.300314 2.402382 3.790744 2.583262 1.499609 3.805603 4.420715 0.000000 2.790425 5.775290 3.773286 3.668973 4.141984 1.423495 2.527079 2.453290 4.538662 3.056099 0.000000 8.109972 2.860934 3.806506 2.468844 1.531203 4.386999 3.692459 4.431215 2.541797 4.838468 5.556599 0.000000 4.098185 4.667202 2.434408 4.507238 4.196718 2.468727 3.855243 1.422119 3.695275 4.956306 2.816384 5.645174 0.000000 1.822178 6.429750 4.233988 4.883319 5.086148 2.451456 3.816498 2.815688 5.241438 4.404494 1.401073 6.529216 2.420432 0.000000 2.794141 5.987989 3.735785 5.248364 5.138262 2.861655 4.359297 2.463556 4.926046 5.213774 2.454761 6.597019 1.405452 1.410984 0.000000 5.208424 6.293017 4.846836 3.667806 4.951038 3.041438 2.554229 4.173742 5.299225 1.421485 3.129727 6.136231 5.060556 4.253443 5.107762 0.000000 6.688963 6.057731 5.375560 2.837953 4.298376 3.836104 2.519926 5.049713 5.179948 1.421650 4.272796 4.953119 6.272011 5.659366 6.541880 2.447528 0.000000 6.051600 7.531947 6.215984 4.824065 6.206031 4.438574 3.845667 5.580088 6.606326 2.460404 4.360429 7.262522 6.414162 5.404503 6.351286 1.412261 2.824109 0.000000 7.358644 7.336351 6.634815 4.226241 5.697115 5.012993 3.820469 6.259364 6.509957 2.458527 5.236728 6.293664 7.403885 6.563398 7.548376 2.824124 1.408875 2.445715 0.000000 7.080458 7.996839 6.998913 5.053445 6.524169 5.261755 4.344169 6.486874 7.133281 2.845308 5.277660 7.335698 7.470314 6.459592 7.471567 2.449713 2.449405 1.413309 1.416164 0.000000 6.032050 3.204333 2.647551 2.149245 1.115284 2.655553 2.653913 2.674193 2.148732 4.087882 3.665888 2.185274 3.727193 4.457333 4.514833 5.169757 4.713582 6.477548 6.116530 6.882786 0.000000 6.564295 2.470031 1.025274 3.948706 3.393787 3.354375 3.920908 2.100315 2.049327 5.136553 4.521961 4.575130 2.632953 4.768949 4.018221 5.521676 6.247181 6.852715 7.448405 7.716604 3.583147 0.000000 2.916931 6.497684 4.667639 3.892935 4.620021 2.178572 2.723847 3.445140 5.258401 2.782708 1.093267 5.906972 3.909605 2.168187 3.442024 2.817741 3.795996 3.833875 4.595358 4.615251 4.197266 5.478249 0.000000 8.538362 2.890791 4.077173 3.435685 2.184633 5.002089 4.562575 4.797131 2.815972 5.821355 6.144722 1.103570 5.841700 6.951202 6.850034 7.072696 6.024201 8.258960 7.379518 8.398172 2.514609 4.711930 6.601387 0.000000 8.857011 2.738333 4.127813 2.731644 2.171247 4.924717 4.033831 4.951248 2.772699 5.003133 6.188973 1.101584 6.239974 7.226160 7.276194 6.277818 4.990705 7.309704 6.239451 7.299903 3.098087 4.785791 6.516924 1.787402 0.000000 8.159110 3.948854 4.630338 2.697010 2.166280 4.683486 3.865678 5.005554 3.494779 4.834026 5.673100 1.103322 6.214180 6.728339 6.993299 6.214950 4.712201 7.243163 6.001997 7.158368 2.541096 5.489854 5.839128 1.798418 1.792348 0.000000 4.959393 4.640456 2.640378 5.219339 4.692893 3.458493 4.737392 2.179517 3.899810 5.898748 3.912244 6.038035 1.095922 3.415430 2.165836 6.008597 7.199721 7.356307 8.354313 8.428170 4.276478 2.442333 5.005476 6.074191 6.587933 6.731115 0.000000 2.927577 6.826183 4.611620 6.327635 6.136135 3.955017 5.452323 3.456527 5.839224 6.270078 3.443853 7.562455 2.178086 2.182190 1.093399 6.065654 7.603741 7.243405 8.568066 8.415230 5.463766 4.731088 4.341959 7.727098 8.264327 7.975073 2.504018 0.000000 4.600158 6.194287 4.455486 4.010791 5.079915 2.733643 2.782457 3.653395 5.182487 2.186336 2.717581 6.424569 4.321503 3.585531 4.306701 1.095064 3.444049 2.170648 3.918936 3.436969 5.197211 5.008849 2.696010 7.260012 6.627440 6.637103 5.236274 5.200924 0.000000 7.218146 5.735956 5.397102 2.512922 3.848945 4.113635 2.693232 5.231883 4.933375 2.165690 4.706184 4.208618 6.531836 6.105133 6.915220 3.430661 1.094156 3.917991 2.185849 3.448306 4.322439 6.316961 4.306257 5.290954 4.236668 3.827596 7.410574 7.996051 4.338076 0.000000 6.150337 8.287768 6.829142 5.782232 7.108982 5.090482 4.726090 6.129945 7.374296 3.449943 4.859677 8.242071 6.789538 5.694637 6.608575 2.174610 3.919555 1.095505 3.440193 2.179075 7.340753 7.364410 4.375036 9.210305 8.289708 8.274650 7.696479 7.394793 2.492980 5.013346 0.000000 8.301337 7.975891 7.500934 4.883760 6.309744 5.964190 4.691521 7.204195 7.225145 3.448782 6.208306 6.681263 8.392060 7.553216 8.557992 3.919701 2.172545 3.439194 1.095580 2.180673 6.769613 8.333892 5.523743 7.774502 6.558789 6.267611 9.334969 9.586198 5.014504 2.519985 4.346917 0.000000 7.859036 9.031672 8.065557 6.121211 7.598857 6.331985 5.439798 7.551620 8.202416 3.940996 6.268440 8.357065 8.494368 7.391374 8.435993 3.442836 3.442195 2.180527 2.183406 1.095691 7.968407 8.754802 5.552313 9.431857 8.276233 8.142014 9.450429 9.341209 4.340637 4.356604 2.512706 2.514456 0.000000 C16H13ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:12,20,18,19,16,17,15,13,11,5,10,14,6,8,7,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s2s3s5;s7;s6;s5;s8;s1s11;s13s14;s10;s10;s16;s17;s18s19;s5;s3;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043547 0.2861012 0.1657136 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= 11325 NPrTT= 57749 LenC2= 10033 LenP2D= 32632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1260.83546550445 -1260.65375354854 0.181711955916 -1260.96364495497 -0.309891406430 -1261.03583895638 -0.072194001418 -1261.14279648355 -0.106957527161 -1261.15515353613 -0.012357052587 -1261.15824301556 -0.003089479432 -1261.15867853856 -0.000435523000 -1261.15874767390 -0.000069135337 -1261.15875278385 -0.000005109944 -1261.15883923705 -0.000086453203 -1261.15883927957 -0.000000042518 -1261.15883938574 -0.000000106178 -1261.15883960632 -0.000000220571 -1261.15883965012 -0.000000043806 -1261.15883965262 -0.000000002498 -1261.15883965282 -0.000000000197 -1261.15883965281 0.000000000005 -1261.15883965285 -0.000000000037 -1261.15883965 19 1.255875481171e+03 -6.055135133673e+03 1.988851185282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499964. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.68D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.09D+02 1.95D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.00D+00 1.96D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.15D-03 2.98D-03. 82 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.20D-07 3.09D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.57D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.22D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.801 -9.733 237.937 8.952 15.680 124.796 538.623 -26.500 420.953 19.355 50.406 232.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2770.400S Sat May 6 08:19:30 2017 -100.71622 -18.75512 -14.05669 -14.00688 -10.01960 -9.98655 -9.98449 -9.96628 -9.95134 -9.94866 -9.94501 -9.94281 -9.94140 -9.92669 -9.91688 -9.91658 -9.91523 -9.91369 -9.91064 -9.88125 -9.19520 -7.02105 -7.00719 -7.00684 -0.97090 -0.88949 -0.85746 -0.82587 -0.78572 -0.77572 -0.73141 -0.70973 -0.68956 -0.68331 -0.67701 -0.61790 -0.60460 -0.58652 -0.56007 -0.55433 -0.52949 -0.52155 -0.49565 -0.47263 -0.45843 -0.45548 -0.44701 -0.43686 -0.42076 -0.41639 -0.40339 -0.39440 -0.38279 -0.37815 -0.37583 -0.36652 -0.36167 -0.35262 -0.34270 -0.33955 -0.33094 -0.32410 -0.31445 -0.31036 -0.30724 -0.29540 -0.28234 -0.26854 -0.25964 -0.23534 -0.23448 -0.22156 -0.21488 -0.20845 -0.09875 -0.07407 -0.06574 -0.04415 -0.03539 -0.02909 -0.00247 0.05054 0.06720 0.08585 0.09076 0.09677 0.10188 0.11921 0.12174 0.12645 0.12991 0.13433 0.13660 0.14384 0.14799 0.15892 0.16227 0.17210 0.18035 0.18578 0.18922 0.19413 0.20175 0.21217 0.21615 0.22024 0.23269 0.24347 0.24898 0.25436 0.25900 0.26664 0.27710 0.28068 0.28411 0.28923 0.30082 0.30614 0.31043 0.31633 0.32540 0.32954 0.33407 0.34124 0.35125 0.35158 0.35759 0.36549 0.36674 0.37357 0.37893 0.37993 0.38801 0.39296 0.39705 0.39918 0.40575 0.41254 0.42346 0.42831 0.43486 0.44348 0.45507 0.46498 0.46727 0.48109 0.48944 0.49488 0.50019 0.52060 0.52780 0.53502 0.54305 0.56740 0.57422 0.59313 0.59992 0.60855 0.61928 0.62593 0.63617 0.65362 0.65455 0.67191 0.67413 0.68471 0.69884 0.70921 0.72137 0.74860 0.76957 0.77937 0.80962 0.81489 0.82924 0.84844 0.86680 0.88907 0.90028 0.90387 0.91939 0.92956 0.93710 0.94206 0.95705 0.97284 0.99565 1.01241 1.02487 1.05346 1.08398 1.09609 1.09885 1.11274 1.12363 1.12848 1.15433 1.16508 1.18953 1.21337 1.25676 1.26713 1.30188 1.32114 1.34494 1.41275 1.45365 1.48756 1.51325 1.66902 5.86358 5.89583 5.89813 8.80562 22.24783 22.39503 22.43982 22.50450 22.54142 22.55105 22.56622 22.57467 22.62086 22.64791 22.65645 22.66885 22.67831 22.69590 22.75559 22.77048 31.48817 31.56164 41.53549 217.70936 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 Cl 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 H -0.045875 -0.214927 -0.428107 -0.053755 -0.243035 0.222266 -0.022174 0.300136 0.124786 0.313342 -0.332753 -0.705938 -0.402098 -0.141862 -0.211066 -0.364943 -0.378360 -0.235062 -0.229951 -0.237228 0.258113 0.325445 0.298149 0.213450 0.245759 0.218427 0.246938 0.263302 0.252909 0.271470 0.230297 0.230253 0.232094 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 Cl O N N C C C C C C C C C C C C C C C C -0.045875 -0.214927 -0.102662 -0.053755 0.015078 0.222266 -0.022174 0.300136 0.124786 0.313342 -0.034604 -0.028303 -0.155161 -0.141862 0.052236 -0.112034 -0.106889 -0.004765 0.000302 -0.005134 0.00000 -1.15418854e+00 -3.09476234e-01 -1.09105885e-01 2.57801244e+02 -9.73301715e+00 2.37937447e+02 8.95199512e+00 1.56795524e+01 1.24795506e+02 -5.3873 -1.9405 -0.0019 -0.0017 -0.0014 4.6894 41.9615 56.8637 66.4167 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 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 41.9551 56.8603 66.4157 72.6237 89.5208 135.1315 171.8706 181.0860 196.4572 211.1077 247.5334 282.3760 306.6566 307.4368 328.7951 353.3800 373.4201 397.4623 405.7738 447.5207 477.3899 491.1168 519.6618 568.8315 594.6808 615.7181 631.9059 652.3469 654.4585 681.7139 701.1326 706.0134 733.8730 769.8755 785.8408 787.5313 818.3304 858.5079 876.4559 883.8569 903.7160 936.6199 948.5298 951.0049 986.9106 989.8033 1002.0399 1027.4033 1030.3113 1083.5700 1085.9655 1092.0373 1120.9020 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