Gaussian 09 GINC-KIMIK2023 CBGUSER 000234214 EM64L-G09RevD.01 15-Dec-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 237.5975999999999 0 1 AuxInfo=1/0/N:16,7,12,13,9,10,11,14,15,6,8,5,17,1,4,2,3/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:35ClOO1NC3CCC3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s7;s2s3s14;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8602.inp" -scrdir="/scratch/" chk=000234214.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 000234214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 0 0 2 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 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 (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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 16 15 17 35 17 5 6 7 10 11 15 18 19 16 20 21 9 12 13 14 22 23 12 24 13 25 26 27 17 28 29 30 31 32 33 34 1.7937 1.3814 0.9942 1.2084 1.424 1.49 1.4903 1.4159 1.4134 1.5324 1.1148 1.1134 1.5281 1.1159 1.1135 1.5033 1.4038 1.4007 1.5347 1.113 1.1094 1.3907 1.0882 1.3939 1.0875 1.0922 1.0899 1.499 1.1126 1.1147 1.1055 1.1065 1.0957 1.0983 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 4 4 10 4 4 4 15 15 18 4 4 4 16 16 20 9 9 12 8 8 8 14 14 22 5 5 12 5 5 13 8 8 10 8 8 11 9 9 9 17 17 28 1 1 1 6 6 30 7 7 7 32 32 33 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 35 6 7 7 10 11 11 15 18 19 18 19 19 16 20 21 20 21 21 12 13 13 14 22 23 22 23 23 12 24 24 13 25 25 10 26 26 11 27 27 17 28 29 28 29 29 6 30 31 30 31 31 32 33 34 33 34 34 3 14 14 112.1784 118.1681 118.4756 113.7464 120.2679 120.9043 118.602 107.4065 112.4286 111.1351 110.5 109.9988 105.3969 114.1487 107.9912 107.7285 110.1827 110.4614 105.9633 120.2521 120.8729 118.8749 111.8408 110.2676 110.4869 109.5338 109.1055 105.3984 120.329 120.3966 119.2682 120.3309 120.8243 118.8441 120.9387 119.369 119.6919 120.9223 119.9499 119.1278 113.7269 109.9829 110.1527 108.3694 108.3657 105.9277 107.9652 108.1067 108.1319 112.1503 112.3303 108.0047 112.1927 111.6012 111.1411 106.9546 107.3506 107.333 118.8767 112.0253 129.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 8 22 22 22 23 23 23 5 5 24 24 5 5 25 25 9 9 28 28 29 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 3 14 10 11 10 11 15 18 19 15 18 19 16 20 21 16 20 21 12 24 12 24 13 25 13 25 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 14 22 23 14 22 23 10 26 10 26 11 27 11 27 17 28 29 17 28 29 17 28 29 8 26 8 26 8 27 8 27 2 3 2 3 2 3 0.3774 178.5045 -166.6327 18.9019 -22.5267 163.0079 -98.3699 23.396 141.2686 115.8955 -122.3386 -4.466 -70.6618 52.2358 166.2771 74.9597 -162.1427 -48.1014 -174.1407 4.952 0.4509 179.5435 174.1419 -5.5467 -0.4139 179.8975 179.5952 -61.4091 60.4605 56.6326 175.6283 -62.5021 -59.3258 59.6699 -178.4605 -62.3782 57.6392 177.4187 175.9239 -64.0587 55.7208 59.1869 179.2042 -61.0162 -87.2999 34.8404 150.9527 92.5627 -145.2969 -29.1846 -179.8243 0.3714 0.3103 -179.4939 179.8627 -0.0905 -0.2728 179.774 71.9427 -166.3136 -49.9223 -50.617 71.1267 -172.4821 -165.5186 -43.7749 72.6164 -0.406 179.3976 -179.5089 0.2948 0.332 -179.7145 -179.9733 -0.0198 37.2391 -144.8733 -85.3961 92.4916 160.0897 -22.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8870 LenP2D= 28576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00314 0.00348 0.00376 0.00403 0.00711 0.00762 0.00800 0.01519 0.01905 0.01932 0.01951 0.01994 0.02088 0.02099 0.02129 0.02142 0.02474 0.02572 0.03784 0.04057 0.04326 0.04604 0.04718 0.05045 0.05393 0.05442 0.05530 0.05553 0.05607 0.05630 0.05693 0.08986 0.09354 0.09522 0.09796 0.12795 0.12906 0.13005 0.13175 0.15426 0.15972 0.16000 0.16001 0.16014 0.16038 0.16048 0.16111 0.16159 0.16402 0.20869 0.21213 0.21895 0.22034 0.22265 0.22412 0.22914 0.23005 0.24509 0.24898 0.25048 0.25152 0.26214 0.26953 0.29324 0.29346 0.29685 0.32033 0.32111 0.32185 0.32275 0.32318 0.32381 0.32398 0.32593 0.32648 0.32819 0.32971 0.33061 0.33239 0.33706 0.33957 0.34171 0.34294 0.34614 0.34856 0.34928 0.35308 0.39783 0.40656 0.43114 0.43789 0.44942 0.45752 0.47611 0.48623 0.49292 0.51614 1.01103 RFO step: Lambda=-8.36005454D-07. 1 2 3 0.00220490 0.00000242 0.00000000 0.00000256 0.00000202 0.00000202 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.58172 2.66182 1.88141 2.36198 2.66631 2.77661 2.79206 2.70076 2.70337 2.91166 2.08766 2.08770 2.92419 2.08985 2.09045 2.87560 2.67687 2.67887 2.94435 2.08584 2.09223 2.66271 2.06685 2.66013 2.06819 2.07277 2.07514 2.86630 2.09524 2.08373 2.07913 2.07735 2.08837 2.08570 2.09023 1.89534 2.11727 2.12117 2.04297 2.11936 2.12028 2.04355 1.93007 1.94083 1.90837 1.91824 1.90487 1.85986 1.98496 1.91009 1.88167 1.92550 1.90586 1.85041 2.12204 2.11833 2.04268 1.97817 1.92446 1.92144 1.89318 1.87084 1.87199 2.11239 2.10375 2.06697 2.11124 2.10740 2.06454 2.12759 2.07865 2.07692 2.12885 2.08512 2.06922 1.99712 1.90312 1.93896 1.87220 1.86709 1.88093 1.91502 1.84493 1.84778 1.95847 1.96270 1.92784 1.93299 1.94082 1.92870 1.88204 1.88626 1.89125 2.11831 1.95068 2.21374 0.00638 3.11761 -3.03908 0.10430 0.03659 -3.10321 -1.51993 0.61633 2.66534 1.68474 -2.46218 -0.41316 -1.46188 0.70025 2.70538 1.61647 -2.50458 -0.49945 -3.12953 0.02546 0.01035 -3.11785 3.13754 0.00004 -0.00233 -3.13983 3.13335 -1.10439 1.08176 0.98393 3.02937 -1.06766 -1.04983 0.99561 -3.10142 -1.04568 1.04668 -3.13540 3.08374 -1.10708 0.99402 1.05669 -3.13414 -1.03304 -1.74652 0.37951 2.44158 1.37677 -2.78038 -0.71831 3.12383 -0.02406 -0.00022 3.13508 -3.11570 0.02467 0.00839 -3.13442 1.12171 -3.06516 -0.99466 -1.02171 1.07460 -3.13808 -3.03782 -0.94151 1.12899 -0.00929 3.13859 3.11919 -0.01612 -0.00717 3.13564 3.13043 -0.00995 0.81487 -2.35911 -1.29859 1.81061 2.97035 -0.20363 0.00019 -0.00014 -0.00002 -0.00043 0.00003 0.00005 -0.00018 -0.00004 0.00007 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00006 -0.00006 -0.00009 0.00006 0.00005 0.00000 -0.00005 -0.00002 -0.00006 -0.00006 -0.00003 -0.00004 -0.00016 -0.00002 0.00004 0.00000 -0.00002 -0.00004 -0.00002 -0.00006 0.00004 0.00016 -0.00005 -0.00011 -0.00009 0.00015 -0.00006 -0.00006 0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00006 0.00000 -0.00011 0.00000 0.00002 0.00006 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00010 0.00003 0.00007 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00005 -0.00004 0.00002 0.00029 -0.00007 -0.00001 0.00001 -0.00004 0.00011 -0.00011 -0.00008 0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00008 0.00000 -0.00005 -0.00010 0.00008 0.00000 -0.00002 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-0.00007 -0.00002 -0.00001 0.00207 0.00184 0.00180 0.00223 0.00200 0.00196 0.00016 0.00022 0.00000 0.00006 -0.00020 -0.00014 -0.00005 0.00002 0.00033 0.00023 0.00041 0.00042 0.00031 0.00050 0.00047 0.00037 0.00055 -0.00001 -0.00007 0.00024 0.00018 0.00010 0.00004 -0.00003 -0.00009 -0.00130 -0.00076 -0.00127 -0.00073 -0.00128 -0.00074 0.00051 -0.00012 0.00002 -0.00032 -0.00003 -0.00004 -0.00044 -0.00001 0.00010 -0.00007 0.00003 0.00004 0.00007 0.00008 0.00005 -0.00018 -0.00010 -0.00008 0.00027 0.00014 -0.00002 -0.00005 -0.00003 -0.00011 -0.00007 -0.00002 -0.00007 -0.00028 -0.00011 0.00009 0.00002 -0.00001 -0.00004 -0.00002 -0.00011 0.00037 0.00028 -0.00004 -0.00030 -0.00006 0.00018 -0.00012 -0.00033 0.00030 0.00011 0.00014 0.00001 -0.00023 0.00001 0.00005 0.00016 -0.00012 0.00001 -0.00010 -0.00003 -0.00003 0.00006 0.00011 0.00036 -0.00015 0.00024 -0.00031 -0.00030 0.00007 0.00003 -0.00010 0.00006 0.00000 -0.00006 -0.00004 0.00006 -0.00003 -0.00003 0.00004 0.00000 -0.00041 -0.00021 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-0.00034 -0.00010 0.00000 -0.00004 0.00011 0.00020 0.00016 -0.00040 0.00004 -0.00024 0.00012 0.00055 0.00027 0.00066 0.00028 0.00017 -0.00022 -0.00050 -0.00060 -0.00001 -0.00011 -0.00015 0.00004 -0.00008 -0.00079 -0.00059 -0.00071 -0.00034 -0.00015 -0.00027 -0.00019 0.00019 0.00002 0.00041 -0.00013 -0.00004 -0.00028 -0.00019 0.00307 0.00475 0.00322 0.00490 0.00263 0.00431 3.58252 2.66163 1.88142 2.36167 2.66624 2.77668 2.79150 2.70067 2.70351 2.91155 2.08767 2.08776 2.92425 2.08993 2.09058 2.87542 2.67672 2.67869 2.94470 2.08598 2.09219 2.66262 2.06679 2.65997 2.06803 2.07270 2.07502 2.86587 2.09516 2.08380 2.07913 2.07728 2.08825 2.08560 2.09005 1.89538 2.11756 2.12096 2.04269 2.11925 2.12058 2.04335 1.92966 1.94131 1.90857 1.91845 1.90463 1.85963 1.98501 1.90996 1.88201 1.92529 1.90591 1.85031 2.12201 2.11833 2.04271 1.97836 1.92485 1.92126 1.89320 1.87072 1.87166 2.11248 2.10381 2.06682 2.11135 2.10747 2.06436 2.12760 2.07870 2.07687 2.12881 2.08515 2.06923 1.99667 1.90296 1.93862 1.87267 1.86748 1.88107 1.91435 1.84465 1.84757 1.95885 1.96299 1.92824 1.93302 1.94079 1.92874 1.88212 1.88618 1.89122 2.11775 1.95090 2.21412 0.00577 3.11860 -3.03772 0.10597 0.03420 -3.10530 -1.52268 0.61389 2.66303 1.68560 -2.46102 -0.41189 -1.45848 0.70331 2.70844 1.61629 -2.50510 -0.49997 -3.12919 0.02558 0.01039 -3.11803 3.13736 0.00002 -0.00222 -3.13956 3.13240 -1.10589 1.08133 0.98251 3.02740 -1.06856 -1.05095 0.99394 -3.10202 -1.04608 1.04638 -3.13574 3.08364 -1.10709 0.99398 1.05679 -3.13394 -1.03287 -1.74692 0.37955 2.44134 1.37689 -2.77983 -0.71804 3.12449 -0.02378 -0.00005 3.13486 -3.11620 0.02408 0.00838 -3.13453 1.12156 -3.06512 -0.99474 -1.02249 1.07401 -3.13879 -3.03817 -0.94166 1.12872 -0.00948 3.13878 3.11921 -0.01571 -0.00730 3.13560 3.13014 -0.01015 0.81793 -2.35436 -1.29537 1.81551 2.97298 -0.19932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000054 0.009766 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105907e-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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 16 15 17 35 17 5 6 7 10 11 15 18 19 16 20 21 9 12 13 14 22 23 12 24 13 25 26 27 17 28 29 30 31 32 33 34 1.8954 1.4086 0.9956 1.2499 1.411 1.4693 1.4775 1.4292 1.4306 1.5408 1.1047 1.1048 1.5474 1.1059 1.1062 1.5217 1.4165 1.4176 1.5581 1.1038 1.1072 1.409 1.0937 1.4077 1.0944 1.0969 1.0981 1.5168 1.1088 1.1027 1.1002 1.0993 1.1051 1.1037 1.1061 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 17 5 5 6 4 4 10 4 4 4 15 15 18 4 4 4 16 16 20 9 9 12 8 8 8 14 14 22 5 5 12 5 5 13 8 8 10 8 8 11 9 9 9 17 17 28 1 1 1 6 6 30 7 7 7 32 32 33 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 35 6 7 7 10 11 11 15 18 19 18 19 19 16 20 21 20 21 21 12 13 13 14 22 23 22 23 23 12 24 24 13 25 25 10 26 26 11 27 27 17 28 29 28 29 29 6 30 31 30 31 31 32 33 34 33 34 34 3 14 14 108.595 121.3107 121.5341 117.0535 121.4302 121.4829 117.0869 110.5849 111.2016 109.3417 109.9068 109.141 106.5622 113.7299 109.4402 107.812 110.3229 109.198 106.0205 121.584 121.3711 117.0371 113.3411 110.2633 110.0903 108.4714 107.1913 107.2571 121.0312 120.5357 118.4287 120.9649 120.7454 118.2894 121.9021 119.098 118.999 121.974 119.4684 118.5576 114.4264 109.0408 111.094 107.269 106.9764 107.7692 109.7225 105.7068 105.8697 112.212 112.4544 110.4571 110.7522 111.2008 110.5065 107.8328 108.0747 108.3606 121.3702 111.7656 126.838 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 35 35 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 8 22 22 22 23 23 23 5 5 24 24 5 5 25 25 9 9 28 28 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 3 14 10 11 10 11 15 18 19 15 18 19 16 20 21 16 20 21 12 24 12 24 13 25 13 25 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 14 22 23 14 22 23 10 26 10 26 11 27 11 27 17 28 29 17 28 29 17 28 29 8 26 8 26 8 27 8 27 2 3 2 3 2 0.3654 178.6261 -174.1267 5.9761 2.0963 -177.8009 -87.0858 35.3129 152.7129 96.5287 -141.0726 -23.6725 -83.7598 40.1216 155.0068 92.6171 -143.5016 -28.6164 -179.3086 1.4587 0.5929 -178.6397 179.7679 0.0026 -0.1336 -179.8989 179.5277 -63.2771 61.9803 56.3749 173.5701 -61.1725 -60.1509 57.0443 -177.6983 -59.913 59.9704 -179.6452 176.6853 -63.4313 56.9531 60.5437 -179.5729 -59.1886 -100.0683 21.7445 139.8925 78.8831 -159.3042 -41.1562 178.9821 -1.3783 -0.0127 179.6269 -178.5162 1.4137 0.4809 -179.5892 64.2693 -175.6209 -56.9899 -58.5395 61.5703 -179.7987 -174.0545 -53.9446 64.6863 -0.5321 179.828 178.7163 -0.9236 -0.4107 179.6587 179.3602 -0.5703 46.6884 -135.1672 -74.4039 103.7405 170.1886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 0 237.5975999999999 AuxInfo=1/0/N:16,7,12,13,9,10,11,14,15,6,8,5,17,1,4,2,3/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:35ClOO1NC3CCC3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s7;s2s3s14;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.128074 0.000000 9.682059 2.231722 0.000000 4.023987 6.837941 6.900801 0.000000 4.874610 5.587319 5.797826 1.423978 0.000000 2.694679 8.067292 8.041240 1.490008 2.500202 0.000000 4.969666 7.283288 7.542054 1.490305 2.504466 2.495902 0.000000 7.113474 3.410959 4.014733 4.247993 2.827469 5.142626 5.144766 0.000000 8.452182 2.773127 3.646062 5.750823 4.330781 6.611805 6.610330 1.503327 0.000000 6.247115 4.494861 5.006461 2.462731 1.415909 3.797091 2.892122 2.431464 3.805187 0.000000 4.706483 5.669956 5.759574 2.468332 1.413360 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1.409047 2.807756 0.000000 6.073738 4.730790 4.617547 3.764502 2.469877 4.331560 4.990293 1.417596 2.563416 2.806358 1.407680 2.416978 0.000000 8.979089 2.422642 2.477137 6.581242 5.217490 7.413892 7.479183 2.573315 1.558084 4.740502 4.597941 3.522222 3.334799 0.000000 1.895363 8.343824 7.532291 2.474846 3.299699 1.540782 3.382646 5.751705 7.168060 4.595489 3.447152 5.643664 4.765568 7.570026 0.000000 6.016982 8.003861 8.435615 2.533301 3.337318 3.398948 1.547416 5.772761 7.196923 3.469865 4.629287 4.783243 5.669497 8.192329 4.612578 0.000000 9.233656 1.408576 1.249905 6.624132 5.358187 7.613816 7.294583 3.155640 2.585111 4.672898 5.071952 3.561041 4.072677 1.516783 7.662936 8.104132 0.000000 2.957313 8.204935 7.876736 2.133877 2.694172 1.104741 3.369980 5.030663 6.445672 4.070181 2.647313 5.030133 3.975500 7.240319 2.180277 3.984379 7.659136 0.000000 2.980603 9.016276 8.729129 2.110602 3.371979 1.104761 2.567433 6.168062 7.668848 4.542454 3.951897 5.795356 5.346829 8.444638 2.170434 3.144844 8.610965 1.771089 0.000000 5.730911 6.711823 6.790429 2.119822 2.700043 3.363512 1.105900 5.045164 6.456735 2.659111 4.081779 3.991206 5.043163 7.093686 3.953959 2.192306 6.706018 4.219102 3.588664 0.000000 4.580707 8.279883 8.119399 2.099199 3.372438 2.563776 1.106219 6.172915 7.671547 3.953657 4.547260 5.351993 5.799715 8.333217 3.124788 2.178071 8.103063 3.589957 2.324224 1.766915 0.000000 9.419023 2.563278 4.029585 6.301533 4.914143 7.328018 7.007312 2.167333 1.103780 4.082754 4.622487 2.684749 3.444112 2.176170 7.904227 7.323478 2.814324 7.121304 8.216375 6.664473 8.022012 0.000000 8.779974 3.888386 4.544995 6.302415 4.914338 7.018386 7.318480 2.167677 1.107162 4.576292 4.133707 3.383339 2.760530 2.161748 7.524781 7.717683 3.499217 6.584314 7.971920 7.195449 8.263774 1.780228 0.000000 6.821749 5.083741 5.702391 2.733340 2.197084 4.193855 2.587635 3.443479 4.721038 1.093727 3.443624 2.156153 3.899397 5.566029 5.016082 2.934019 5.290658 4.624924 4.705236 2.087126 3.631265 4.745124 5.492110 0.000000 3.980433 6.635509 6.142042 2.739544 2.201160 2.591633 4.212214 3.443687 4.717023 3.445504 1.094437 3.901542 2.153979 5.339499 2.926923 5.052563 5.901745 2.076755 3.633272 4.640118 4.715373 5.562514 4.823924 4.373162 0.000000 8.366503 2.961755 4.276128 4.639837 3.455297 5.946931 4.959977 2.172759 2.767768 2.164959 3.904560 1.096862 3.415235 3.656080 6.624031 5.254541 3.455783 6.056604 6.692877 4.453505 5.993572 2.453733 3.689054 2.461535 4.998403 0.000000 6.291307 5.197827 4.878730 4.636833 3.452983 4.950576 5.955875 2.178769 2.771442 3.904319 2.159937 3.418687 1.098115 3.332817 5.240444 6.646797 4.357242 4.430710 5.982846 6.069874 6.695628 3.795128 2.605766 4.997423 2.451325 4.332333 0.000000 9.992785 2.774181 3.059487 7.650882 6.271190 8.467392 8.546260 3.512092 2.187267 5.752363 5.606933 4.462160 4.278969 1.108751 8.638400 9.194777 2.128012 8.236640 9.496230 8.156589 9.421307 2.510072 2.441614 6.546406 6.309368 4.450459 4.122127 0.000000 8.354946 3.334200 2.597099 6.442780 5.144011 7.093218 7.478932 2.826102 2.209102 4.959278 4.312272 3.941842 3.104102 1.102662 7.080640 8.328117 2.119708 6.879523 8.168315 7.173571 8.241271 3.101589 2.540644 5.881276 4.871777 4.326997 2.860716 1.786453 0.000000 2.435563 8.579666 7.721143 2.790475 3.776067 2.205950 3.241975 6.319092 7.747486 4.883082 4.207530 6.022980 5.496654 8.068709 1.100229 4.594365 7.962750 3.108290 2.519467 3.669968 2.709258 8.417284 8.223980 5.106074 3.872469 6.909375 6.069134 9.161362 7.626389 0.000000 2.437278 7.650381 6.659732 2.783523 3.137550 2.208233 3.895651 5.152693 6.475701 4.397685 2.958198 5.233478 4.113437 6.724863 1.099284 5.205487 6.844479 2.560097 3.104221 4.260727 3.849401 7.292100 6.829829 4.990984 2.421207 6.238907 4.487460 7.777025 6.150366 1.806754 0.000000 5.681970 8.828543 9.202393 2.813350 3.762624 3.218219 2.197187 6.284550 7.723854 4.185352 4.858485 5.466582 5.988358 8.785709 4.567727 1.105116 8.846192 3.652581 2.701936 3.111267 2.529859 7.920398 8.115772 3.848010 5.083525 6.041045 6.867744 9.779056 8.848336 4.670634 5.291627 0.000000 6.652544 7.359653 8.046679 2.820045 3.151870 3.882010 2.201805 5.149754 6.486567 2.964013 4.402714 4.112012 5.230968 7.597173 5.178735 1.103707 7.571782 4.258215 3.844489 2.571316 3.104477 6.506594 6.988764 2.418712 4.995357 4.485847 6.231853 8.542380 7.843942 5.303614 5.603258 1.785079 0.000000 6.776615 8.537541 9.038085 3.479015 4.299427 4.323261 2.194799 6.638765 8.020739 4.241810 5.650652 5.523305 6.653994 8.975746 5.394039 1.106100 8.749434 5.007056 3.944003 2.520856 2.517893 8.056193 8.611662 3.487512 6.101742 5.838734 7.663521 9.971382 9.169370 5.187142 6.037476 1.789759 1.791850 0.000000 10.339726 0.995600 2.379925 7.222309 6.077597 8.439282 7.522065 4.249181 3.835776 5.026200 6.220469 4.010534 5.426689 3.281710 8.598530 8.187614 1.967150 8.658033 9.315577 6.728446 8.353217 3.508055 4.859799 5.260388 7.183871 3.403662 5.965163 3.638113 4.068309 8.711281 7.931068 9.086954 7.607602 8.616963 0.000000 0.6256102 0.1703685 0.1509027 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= 204 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8850 LenP2D= 28398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.79D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.07356778905 -1170.11804556179 -0.044477772745 -1170.32575097597 -0.207705414177 -1169.39386252610 0.931888449871 -1170.31283556052 -0.918973034416 -1170.42233867941 -0.109503118889 -1170.42269701974 -0.000358340331 -1170.42288056628 -0.000183546544 -1170.42293261544 -0.000052049157 -1170.42293614206 -0.000003526622 -1170.42316478598 -0.000228643924 -1170.42316516821 -0.000000382223 -1170.42316507948 0.000000088728 -1170.42316527598 -0.000000196496 -1170.42316529640 -0.000000020424 -1170.42316529715 -0.000000000749 -1170.42316529720 -0.000000000056 -1170.42316529721 -0.000000000005 -1170.42316530 18 1.166246053789e+03 -5.308594011200e+03 1.692180132124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18122627e-02 1.10783322e+00 -4.24247160e-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 17 8 8 7 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 1 1 0.028082823 -0.024477387 -0.010930877 -0.004935993 0.025125886 -0.018686193 -0.000806044 -0.027396963 0.063931228 0.009759262 0.008544721 -0.015811561 0.013253097 0.000952073 0.012292348 -0.006914838 0.003596198 0.003690816 -0.004353958 -0.004667760 0.015082279 -0.009300083 0.000834955 -0.006152936 -0.006697168 0.005458422 -0.015113976 0.004106781 0.003707560 0.003144023 0.005358371 -0.003527373 -0.000717514 -0.004459797 0.005026586 0.001152382 0.000008376 -0.003387666 -0.002426083 -0.001212502 -0.017598935 -0.003516318 -0.020152087 0.012355438 0.012466079 -0.001783142 0.003842504 -0.004980202 -0.000757529 0.012521080 -0.036394101 0.000401476 0.001546598 0.005312552 -0.004891273 -0.001715485 0.003627055 0.007204161 -0.001961481 -0.002806355 -0.004017938 -0.000144000 -0.002680421 0.001182047 -0.005092805 0.002787204 0.000887561 -0.001445124 0.002800276 -0.000571675 0.002834305 0.000955117 0.002271725 -0.003389043 -0.000186938 -0.001339502 0.001707918 -0.000808646 -0.001506336 -0.003655109 -0.003052824 0.000284554 0.002828355 0.002155446 -0.003933379 0.005801768 -0.000148684 -0.000654607 0.001364749 -0.003828738 0.002090409 0.003433970 -0.002064427 0.005455486 -0.003090064 -0.002829427 -0.004328136 -0.000469483 -0.001132207 0.001950822 0.005556354 0.003079488 0.000319035 -0.005020761 0.001792134 0.063931228 0.010723764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.43885668415 -1170.43892874439 -0.000072060237 -1170.43892827568 0.000000468712 -1170.43894250717 -0.000014231485 -1170.43894068938 0.000001817783 -1170.43894315326 -0.000002463874 -1170.43894311303 0.000000040226 -1170.43894317061 -0.000000057577 -1170.43894317151 -0.000000000904 -1170.43894317167 -0.000000000162 -1170.43894317173 -0.000000000055 -1170.43894317 11 1.165579776056e+03 -5.275430733136e+03 1.675981197182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 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 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0.05476 -0.70876 0.81127 -1.04531 0.34717 0.70338 -0.37258 0.52105 0.24438 1.09187 0.02029 -0.16426 -0.07231 0.06482 -0.31467 -0.42255 -0.14629 0.08266 0.07784 0.11811 -0.06167 0.07769 0.04651 0.12645 -0.04312 -0.01982 -0.19443 0.08443 0.09960 -0.01383 0.14136 -0.56275 -0.39254 -0.16473 0.06063 -0.09708 0.04401 -0.09832 0.10062 0.30468 -0.26938 0.00042 -0.00068 0.00126 -0.00126 -0.01008 0.00747 0.00098 0.00018 -0.03630 0.00039 -0.01307 -0.04924 0.00134 -0.04127 -0.00100 -0.00007 0.00549 0.00204 -0.00853 0.00359 -0.00032 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 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 34 H 1S 2S 35 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 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 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97392 1.01241 1.08026 0.92925 1.79217 1.79353 1.80174 0.22862 0.22852 0.22792 0.78353 0.80057 0.90468 0.76979 0.80775 0.96892 1.13238 0.85938 0.95386 0.89165 1.24459 1.05190 1.14472 0.50165 0.27915 0.36764 1.13255 0.85914 0.97878 0.84941 1.03208 1.23876 1.10210 0.37764 0.41826 0.24337 1.15909 0.83119 0.80506 0.72790 0.94276 0.97497 1.17484 0.05273 0.13424 0.36411 1.17441 0.81410 0.76555 0.32119 0.83288 0.92709 0.80684 -0.09496 -0.14533 0.14787 1.17432 0.81425 0.73428 0.63014 0.86905 0.85819 0.91292 0.15831 0.09596 0.14322 1.17432 0.81428 0.73365 0.63799 0.94112 0.80332 0.88653 0.19717 0.06927 0.13751 1.17435 0.81405 0.75068 0.39169 0.88916 0.89720 0.80907 -0.13902 -0.22613 0.14640 1.17426 0.81421 0.72103 0.69427 0.87299 0.92251 0.87885 0.11510 0.20468 0.15972 1.17431 0.81408 0.74483 0.53319 0.90708 0.90654 0.82336 0.04164 0.14964 0.27533 1.17430 0.81409 0.74478 0.53527 0.92294 0.89293 0.82154 0.10741 0.11091 0.24084 1.17440 0.81398 0.75112 0.56834 0.92097 0.90948 0.77820 0.14515 0.14611 0.22968 1.17439 0.81399 0.74907 0.57264 0.91323 0.91083 0.78636 0.08398 0.17833 0.24498 1.17427 0.81419 0.73035 0.63924 0.92220 0.90742 0.84978 0.18083 0.17670 0.06627 1.17451 0.81405 0.73836 0.76884 0.82827 0.81528 0.92837 0.19657 0.14589 0.17315 1.17425 0.81437 0.72625 0.68071 0.92462 0.88534 0.89633 0.23227 0.15750 0.17052 1.17474 0.81393 0.81561 0.24051 0.70560 0.77924 0.91873 0.16949 0.08433 0.09312 0.51279 0.24138 0.51384 0.24057 0.51577 0.25863 0.51672 0.26314 0.51193 0.25009 0.51275 0.27495 0.51854 0.25599 0.51831 0.25466 0.51604 0.24459 0.51683 0.25775 0.50612 0.25769 0.50886 0.24315 0.51105 0.22402 0.51116 0.19596 0.51000 0.27089 0.51035 0.24854 0.50879 0.27559 0.47376 0.14870 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 Cl O O N 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 H H -0.071456 -0.426909 -0.232086 -0.166889 0.450361 -0.390639 -0.395162 0.492551 -0.557605 -0.370014 -0.365001 -0.437427 -0.427799 -0.461243 -0.583294 -0.662157 0.204685 0.245832 0.245589 0.225606 0.220136 0.237985 0.212297 0.225474 0.227026 0.239368 0.225417 0.236181 0.247986 0.264936 0.292883 0.219105 0.241102 0.215620 0.377541 0.00000 -6.89518262e-02 1.25809391e+00 -3.43356050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1753 3.1978 -0.8727 3.3193 -109.3784 -107.5810 -113.3542 9.1192 6.2359 11.1977 0.7261 2.5235 -3.2496 9.1192 6.2359 11.1977 -192.0743 76.9233 -16.6601 -66.3558 90.9007 -19.9143 -27.2999 29.0402 -7.7395 -20.0204 -7038.5927 -1701.0400 -722.0833 411.1698 -97.0585 234.3259 105.6600 -20.2780 100.7926 -1516.1015 -1257.4583 -398.9017 186.9916 -32.8144 -3.9542 0 -1170.4389432 9.68E-9 8.664E-5 0.5398463,1.8761672,-2.4160135,6.779938,4.6362299,8.3252231 C01 [X(C13H18Cl1N1O2)] -0.0689518 1.2580939 -0.343356 @ 0.000142041 -0.000110615 -0.000064549 0.000068153 -0.000125633 0.000101127 -0.000003569 0.000263315 -0.000361729 -0.000091658 0.000134752 0.000136136 0.000047788 0.000059554 0.000000284 0.000056378 -0.000045628 0.000001779 0.000016651 -0.000221780 -0.000134696 0.000048520 -0.000032400 0.000016812 0.000173768 0.000001973 0.000059071 -0.000012293 -0.000032341 -0.000025743 -0.000088857 -0.000050783 -0.000049456 -0.000009818 -0.000019618 0.000022482 -0.000021178 0.000006691 -0.000022757 -0.000088268 0.000110275 0.000249674 -0.000252261 0.000254481 0.000112379 -0.000001462 0.000032446 0.000009616 -0.000090435 -0.000217717 0.000140878 0.000060562 -0.000005507 -0.000016173 0.000023634 -0.000017248 -0.000027414 -0.000014946 0.000017690 0.000008146 0.000039337 0.000025192 0.000043432 -0.000047680 0.000019816 -0.000074264 -0.000011008 0.000015221 -0.000004882 -0.000003239 -0.000012225 -0.000015298 -0.000057710 0.000032942 -0.000001643 0.000022796 -0.000014287 -0.000008492 0.000006016 0.000037051 0.000023199 0.000022931 0.000000641 -0.000017689 0.000025463 -0.000043848 -0.000053732 0.000042231 -0.000035516 0.000005090 0.000026428 -0.000010934 -0.000012382 -0.000026067 0.000013902 0.000018004 0.000011965 -0.000000569 0.000010519 -0.000016054 -0.000044076 -0.000042222 0.000001838 0.000014781 -0.000025503 237.5975999999999 AuxInfo=1/0/N:16,7,12,13,9,10,11,14,15,6,8,5,17,1,4,2,3/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:35ClOO1NC3CCC3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s7;s2s3s14;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000234214 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:16,7,12,13,9,10,11,14,15,6,8,5,17,1,4,2,3/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:35ClOO1NC3CCC3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s7;s2s3s14;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9304.inp" -scrdir="/scratch/" chk=000234214-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 000234214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 0 0 2 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 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 (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| 0.000357 0.000089 0.109562 0.028969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.738282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.4307978187 214 492 214 68 68 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 35 35 35 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 0 237.5975999999999 AuxInfo=1/0/N:16,7,12,13,9,10,11,14,15,6,8,5,17,1,4,2,3/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:35ClOO1NC3CCC3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s7;s2s3s14;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.029024 0.000000 9.077153 2.319342 0.000000 4.154189 6.939503 6.803166 0.000000 4.976709 5.687549 5.675799 1.410951 0.000000 2.817346 8.105308 7.722145 1.469321 2.510859 0.000000 5.015139 7.391062 7.440164 1.477494 2.520786 2.513294 0.000000 7.253350 3.506840 3.959463 4.305433 2.894502 5.223062 5.231338 0.000000 8.595332 2.894549 3.673800 5.826880 4.416020 6.709959 6.718319 1.521701 0.000000 6.355061 4.688223 5.134190 2.477173 1.429181 3.825413 2.929569 2.470147 3.868187 0.000000 4.824812 5.673129 5.419280 2.479021 1.430562 2.924689 3.838509 2.470736 3.866382 2.439463 0.000000 7.337348 3.496560 4.273904 3.764826 2.470668 4.980193 4.338274 1.416541 2.565170 1.409047 2.807755 0.000000 6.073739 4.730790 4.617546 3.764503 2.469877 4.331560 4.990293 1.417596 2.563415 2.806358 1.407680 2.416978 0.000000 8.979089 2.422642 2.477137 6.581242 5.217490 7.413893 7.479183 2.573315 1.558084 4.740503 4.597941 3.522223 3.334800 0.000000 1.895363 8.343824 7.532291 2.474846 3.299699 1.540783 3.382646 5.751706 7.168060 4.595489 3.447153 5.643665 4.765569 7.570027 0.000000 6.016982 8.003862 8.435615 2.533300 3.337318 3.398948 1.547416 5.772762 7.196924 3.469865 4.629287 4.783243 5.669497 8.192330 4.612578 0.000000 9.233656 1.408576 1.249904 6.624133 5.358187 7.613817 7.294583 3.155640 2.585111 4.672898 5.071952 3.561041 4.072677 1.516784 7.662937 8.104132 0.000000 2.957312 8.204934 7.876735 2.133877 2.694171 1.104740 3.369980 5.030663 6.445671 4.070180 2.647313 5.030132 3.975500 7.240319 2.180277 3.984380 7.659136 0.000000 2.980603 9.016276 8.729128 2.110602 3.371978 1.104760 2.567433 6.168062 7.668848 4.542454 3.951897 5.795355 5.346828 8.444638 2.170434 3.144844 8.610965 1.771089 0.000000 5.730911 6.711823 6.790429 2.119822 2.700043 3.363513 1.105900 5.045165 6.456735 2.659111 4.081779 3.991206 5.043163 7.093686 3.953959 2.192306 6.706018 4.219102 3.588663 0.000000 4.580707 8.279883 8.119398 2.099198 3.372438 2.563776 1.106218 6.172915 7.671547 3.953656 4.547260 5.351993 5.799715 8.333217 3.124788 2.178071 8.103062 3.589957 2.324224 1.766914 0.000000 9.419023 2.563278 4.029585 6.301534 4.914144 7.328019 7.007313 2.167333 1.103781 4.082754 4.622487 2.684749 3.444113 2.176171 7.904228 7.323479 2.814325 7.121304 8.216375 6.664474 8.022012 0.000000 8.779975 3.888385 4.544994 6.302415 4.914338 7.018386 7.318480 2.167676 1.107161 4.576292 4.133707 3.383339 2.760530 2.161747 7.524781 7.717684 3.499217 6.584314 7.971920 7.195448 8.263774 1.780227 0.000000 6.821749 5.083741 5.702391 2.733340 2.197084 4.193855 2.587635 3.443479 4.721038 1.093727 3.443624 2.156153 3.899397 5.566030 5.016082 2.934019 5.290659 4.624924 4.705235 2.087126 3.631265 4.745124 5.492110 0.000000 3.980433 6.635510 6.142042 2.739545 2.201160 2.591633 4.212214 3.443688 4.717023 3.445504 1.094438 3.901542 2.153980 5.339500 2.926923 5.052563 5.901746 2.076754 3.633271 4.640118 4.715373 5.562515 4.823925 4.373162 0.000000 8.366502 2.961755 4.276128 4.639836 3.455297 5.946931 4.959977 2.172759 2.767768 2.164959 3.904559 1.096861 3.415234 3.656080 6.624031 5.254541 3.455783 6.056603 6.692876 4.453505 5.993572 2.453733 3.689054 2.461535 4.998403 0.000000 6.291307 5.197827 4.878730 4.636833 3.452982 4.950576 5.955875 2.178769 2.771442 3.904319 2.159937 3.418687 1.098115 3.332817 5.240445 6.646797 4.357243 4.430709 5.982846 6.069874 6.695628 3.795129 2.605766 4.997423 2.451325 4.332332 0.000000 9.992786 2.774181 3.059487 7.650883 6.271190 8.467393 8.546260 3.512092 2.187267 5.752363 5.606933 4.462161 4.278969 1.108751 8.638401 9.194777 2.128012 8.236640 9.496230 8.156590 9.421307 2.510072 2.441614 6.546406 6.309368 4.450459 4.122128 0.000000 8.354946 3.334200 2.597098 6.442780 5.144011 7.093219 7.478932 2.826102 2.209102 4.959277 4.312272 3.941843 3.104102 1.102662 7.080640 8.328117 2.119708 6.879522 8.168314 7.173570 8.241271 3.101589 2.540643 5.881276 4.871778 4.326996 2.860717 1.786453 0.000000 2.435563 8.579666 7.721143 2.790475 3.776067 2.205950 3.241975 6.319092 7.747486 4.883082 4.207530 6.022981 5.496654 8.068710 1.100229 4.594365 7.962750 3.108290 2.519467 3.669969 2.709259 8.417285 8.223980 5.106075 3.872468 6.909375 6.069134 9.161363 7.626389 0.000000 2.437279 7.650381 6.659731 2.783523 3.137549 2.208233 3.895651 5.152693 6.475700 4.397684 2.958198 5.233478 4.113437 6.724863 1.099285 5.205486 6.844478 2.560096 3.104221 4.260727 3.849400 7.292101 6.829829 4.990983 2.421206 6.238906 4.487460 7.777025 6.150366 1.806754 0.000000 5.681971 8.828543 9.202393 2.813351 3.762624 3.218220 2.197187 6.284551 7.723854 4.185352 4.858486 5.466582 5.988359 8.785709 4.567728 1.105116 8.846193 3.652582 2.701937 3.111268 2.529860 7.920398 8.115773 3.848009 5.083525 6.041045 6.867744 9.779056 8.848336 4.670634 5.291627 0.000000 6.652544 7.359654 8.046679 2.820045 3.151870 3.882011 2.201805 5.149755 6.486568 2.964014 4.402714 4.112012 5.230968 7.597174 5.178736 1.103707 7.571783 4.258216 3.844488 2.571317 3.104476 6.506594 6.988765 2.418712 4.995358 4.485847 6.231853 8.542381 7.843942 5.303615 5.603258 1.785079 0.000000 6.776616 8.537541 9.038084 3.479015 4.299427 4.323261 2.194800 6.638766 8.020739 4.241810 5.650652 5.523305 6.653994 8.975746 5.394039 1.106100 8.749434 5.007057 3.944003 2.520856 2.517894 8.056193 8.611662 3.487512 6.101742 5.838734 7.663520 9.971382 9.169370 5.187143 6.037476 1.789759 1.791850 0.000000 10.339726 0.995601 2.379926 7.222309 6.077597 8.439282 7.522066 4.249181 3.835776 5.026200 6.220469 4.010535 5.426689 3.281710 8.598530 8.187614 1.967150 8.658032 9.315577 6.728446 8.353216 3.508055 4.859799 5.260389 7.183871 3.403662 5.965163 3.638114 4.068309 8.711281 7.931067 9.086954 7.607603 8.616963 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:16,7,12,13,9,10,11,14,15,6,8,5,17,1,4,2,3/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:35ClOO1NC3CCC3CC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s5;s5;s8s10;s8s11;s9;s1s6;s7;s2s3s14;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6256102 0.1703685 0.1509027 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= 10153 NPrTT= 50496 LenC2= 8850 LenP2D= 28398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.79D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.09437012771 -1170.10649632074 -0.012126193026 -1170.31497091752 -0.208474596778 -1169.42667649134 0.888294426179 -1170.34541974496 -0.918743253626 -1170.43724011255 -0.091820367590 -1170.43869398796 -0.001453875409 -1170.43891081422 -0.000216826261 -1170.43893064753 -0.000019833310 -1170.43883931726 0.000091330275 -1170.43883828910 0.000001028162 -1170.43884001347 -0.000001724370 -1170.43884000774 0.000000005728 -1170.43884013443 -0.000000126689 -1170.43884013712 -0.000000002695 -1170.43884013734 -0.000000000214 -1170.43884013736 -0.000000000020 -1170.43884013737 -0.000000000013 -1170.43884014 18 1.165580194248e+03 -5.275431651003e+03 1.675981818798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605923. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 3.76D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 9.81D+01 2.47D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 2.74D-01 7.52D-02. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 8.09D-05 7.72D-04. 63 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 1.08D-08 9.09D-06. 7 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 8.13D-13 1.03D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 4.30D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.051 -5.540 160.739 13.111 15.831 121.424 360.975 -27.076 294.304 31.791 40.769 213.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2348.500S 2017-12-15T16:30:41.000+01:00 -100.68640 -18.80912 -18.76492 -14.02573 -10.03637 -9.95667 -9.94832 -9.94770 -9.94299 -9.91794 -9.90586 -9.90113 -9.90074 -9.89901 -9.89889 -9.89770 -9.89569 -9.16501 -6.99059 -6.97729 -6.97705 -1.01378 -0.93340 -0.87394 -0.77443 -0.76606 -0.72755 -0.70246 -0.68427 -0.66890 -0.64423 -0.60411 -0.58379 -0.56453 -0.54601 -0.54119 -0.51033 -0.48189 -0.45209 -0.44194 -0.42671 -0.41966 -0.41308 -0.40962 -0.40664 -0.39622 -0.38944 -0.37796 -0.36928 -0.36384 -0.36021 -0.35436 -0.34973 -0.34120 -0.33462 -0.33014 -0.32126 -0.31925 -0.31160 -0.29883 -0.28910 -0.27428 -0.25849 -0.25234 -0.24691 -0.22914 -0.22122 -0.16577 -0.05092 -0.03457 -0.03002 -0.01495 0.03686 0.06934 0.07082 0.08869 0.09382 0.09962 0.10529 0.10926 0.11351 0.11529 0.12318 0.12768 0.13521 0.14091 0.14889 0.15450 0.15765 0.16598 0.16777 0.17257 0.17532 0.18317 0.18879 0.19322 0.19478 0.19862 0.20423 0.22687 0.23240 0.23955 0.24065 0.24943 0.26878 0.27340 0.27602 0.28700 0.29439 0.30325 0.32103 0.32233 0.32547 0.33240 0.33747 0.33870 0.35679 0.35969 0.36799 0.37274 0.38010 0.38693 0.39645 0.40898 0.41756 0.42313 0.43304 0.43874 0.44428 0.44611 0.45748 0.46182 0.47092 0.48595 0.49768 0.51590 0.53094 0.53769 0.55216 0.57343 0.57904 0.59726 0.62337 0.63520 0.64293 0.66187 0.67578 0.69582 0.70148 0.70594 0.71430 0.75332 0.75785 0.77757 0.79787 0.80669 0.82921 0.85347 0.86968 0.87819 0.88534 0.90206 0.91621 0.93939 0.95327 0.97826 0.98149 0.99270 1.01209 1.03080 1.03877 1.04349 1.08067 1.08225 1.09259 1.10138 1.11275 1.11726 1.13078 1.14145 1.15278 1.17488 1.21536 1.22442 1.25729 1.31577 1.36978 1.39674 1.44978 1.50105 1.55799 1.57874 1.67118 5.90671 5.90816 5.92572 8.66637 22.30421 22.39621 22.48567 22.51608 22.56004 22.58341 22.59243 22.61240 22.63141 22.64701 22.67340 22.74015 22.79999 31.55633 41.44931 41.52742 217.54071 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 Cl O O N 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 H H -0.071417 -0.426993 -0.232102 -0.167081 0.450415 -0.390467 -0.395117 0.492551 -0.557378 -0.370101 -0.364947 -0.437461 -0.427767 -0.461209 -0.583181 -0.662087 0.204781 0.245767 0.245541 0.225585 0.220115 0.237898 0.212246 0.225497 0.227014 0.239350 0.225398 0.236138 0.247956 0.264891 0.292857 0.219078 0.241087 0.215606 0.377534 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 Cl O O N C C C C C C C C C C C C C -0.071417 -0.049459 -0.232102 -0.167081 0.450415 0.100841 0.050584 0.492551 -0.107233 -0.144604 -0.137933 -0.198110 -0.202369 0.022885 -0.025433 0.013685 0.204781 0.00000 -1.54432136e-01 1.28067486e+00 -2.02946099e-01 2.24051026e+02 -5.53998276e+00 1.60739085e+02 1.31110813e+01 1.58308452e+01 1.21424212e+02 -15.0529 -5.3160 -0.8496 0.0003 0.0016 0.0022 10.1624 28.8913 36.0295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9258 28.6525 35.9905 36.2800 49.5863 57.4052 84.5394 109.4152 131.2985 148.4834 201.2620 221.7363 222.7700 259.2365 269.0961 330.1091 362.7609 387.2323 403.6691 418.4252 449.2891 496.8669 515.5368 527.7255 545.3459 586.5725 637.7427 647.8780 658.5172 689.0611 728.5963 768.4896 776.3014 785.5430 791.1067 807.2581 812.8190 894.0453 914.1163 930.9508 946.3466 951.7456 991.8220 999.8754 1017.4220 1022.6056 1036.3285 1065.9639 1076.0301 1105.0001 1137.0466 1168.6842 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