Gaussian 09 GINC-KIMIK2079 CBGUSER 000216523 EM64L-G09RevD.01 22-Nov-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 243.62689999999986 0 1 AuxInfo=1/0/N:12,13,16,18,4,15,17,6,5,8,9,11,14,7,10,1,3,2/E:(1,2)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s1s10;s11;s11;s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13848.inp" -scrdir="/scratch/" chk=000216523.chk nprocshared=4 mem=3GB #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 000216523 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 14 5 7 8 7 10 5 6 19 20 21 22 7 23 24 9 25 12 13 11 14 15 16 26 27 28 29 30 31 17 18 32 33 34 35 18 36 37 1.7266 1.4965 1.4205 1.4298 1.3042 1.4176 1.5431 1.536 1.1035 1.1041 1.1115 1.109 1.5195 1.106 1.1078 1.3485 1.1036 1.5001 1.4945 1.4223 1.4071 1.399 1.4917 1.0992 1.0979 1.0981 1.0988 1.0978 1.0992 1.3961 1.4 1.0895 1.0958 1.0992 1.1045 1.3947 1.089 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 7 7 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 7 7 23 2 2 3 2 2 9 8 8 12 3 3 11 10 10 15 9 9 9 26 26 27 9 9 9 29 29 30 1 1 10 11 11 18 11 11 11 33 33 34 14 14 18 15 15 17 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 8 10 6 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 3 6 6 9 25 25 12 13 13 11 14 14 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 10 17 17 18 32 32 33 34 35 34 35 35 18 36 36 17 37 37 110.6018 120.9116 120.6093 123.4473 106.3434 111.0405 110.9317 111.1594 111.0291 106.4102 106.4027 108.1859 111.2619 111.4224 111.7438 107.7997 106.2711 111.9407 111.6911 110.3915 110.4191 106.1907 120.9087 109.3091 129.6593 126.2407 113.2942 120.308 119.0347 125.97 114.9952 119.6468 121.5392 118.4327 119.17 120.0539 120.7761 110.7666 113.0753 111.1688 106.9149 107.5355 107.1038 111.6842 111.264 111.9408 106.9376 106.4515 108.2942 119.3959 118.4985 122.105 121.1656 119.5144 119.3196 113.0056 111.3033 110.6842 107.8025 107.4484 106.283 118.8491 120.2917 120.859 120.2756 119.8255 119.8987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 7 7 7 8 8 8 5 5 8 8 5 5 7 7 10 10 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 23 23 24 24 2 2 25 25 8 8 8 13 13 13 8 8 8 12 12 12 3 3 14 14 3 3 11 11 10 10 16 16 10 10 10 15 15 15 1 1 10 10 11 11 32 32 14 14 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 4 21 22 3 6 3 6 9 25 9 25 2 6 11 14 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 15 16 15 16 1 17 1 17 18 32 18 32 33 34 35 33 34 35 18 36 18 36 17 37 17 37 15 37 15 37 -7.9874 -127.8193 113.9454 -157.2038 82.9643 -35.271 -172.6861 10.9726 -23.3628 160.296 -39.2299 145.3498 174.593 -0.8273 -175.9261 -0.4128 110.126 -77.0745 1.8912 119.6002 -119.7351 -119.1623 -1.4533 119.2114 122.7243 -119.5667 1.098 4.2929 -116.2968 124.7729 125.2702 4.6804 -114.2499 -116.4775 122.9327 4.0024 -9.3878 174.6905 112.1968 -63.7249 -130.6862 53.3921 -178.3534 1.5787 -3.2264 176.7057 113.205 -6.7801 -127.297 -66.7344 173.2805 52.7636 -154.1674 86.4156 -34.9094 25.7671 -93.6499 145.0251 172.8215 -7.158 -0.2009 179.8196 7.3415 -172.3693 -179.7744 0.5148 -0.0991 -179.8617 179.8802 0.1176 170.9141 -67.6137 50.3498 -9.0651 112.4071 -129.6294 179.7728 -0.3772 -0.5139 179.3362 0.1032 -179.7195 179.8662 0.0435 0.1976 -179.9798 -179.6516 0.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 56379 LenC2= 10098 LenP2D= 32112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00180 0.00314 0.00565 0.00875 0.01008 0.01288 0.01525 0.01552 0.01616 0.01877 0.01925 0.01964 0.02087 0.02096 0.02126 0.02130 0.02150 0.02178 0.02623 0.02917 0.03256 0.03756 0.04959 0.05272 0.05546 0.05838 0.06469 0.06852 0.06932 0.07089 0.07206 0.07261 0.07341 0.07395 0.07441 0.08141 0.08318 0.09591 0.11024 0.15430 0.15829 0.15990 0.15995 0.16000 0.16000 0.16001 0.16005 0.16013 0.16034 0.16049 0.16097 0.16173 0.20170 0.21556 0.22109 0.23399 0.23735 0.23902 0.24698 0.24861 0.24984 0.25019 0.25049 0.25394 0.27372 0.27927 0.28186 0.29645 0.31387 0.32311 0.32596 0.32703 0.32735 0.33000 0.33021 0.33204 0.33238 0.33309 0.33314 0.33457 0.33690 0.33748 0.33795 0.33835 0.33909 0.33932 0.34122 0.34201 0.34880 0.34888 0.35079 0.36374 0.38682 0.40232 0.41604 0.42248 0.43288 0.44277 0.45257 0.46010 0.49612 0.50337 0.59037 0.67643 RFO step: Lambda=-5.75162762D-08. 1 2 3 0.00193366 0.00000293 0.00000000 0.00000171 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.47345 2.80422 2.65005 2.67169 2.47357 2.65853 2.93034 2.92603 2.08316 2.08609 2.09521 2.08441 2.88995 2.09325 2.08006 2.58492 2.07088 2.87610 2.87222 2.71703 2.69106 2.66998 2.86360 2.09549 2.08520 2.09615 2.09448 2.09628 2.07744 2.65718 2.67253 2.07187 2.08544 2.09237 2.08844 2.66825 2.06721 2.06892 1.95256 2.21419 2.11442 2.17219 1.81356 1.95396 1.91641 1.97369 1.91530 1.88997 1.80891 1.93409 1.92121 1.94142 1.96560 1.89224 1.80955 1.94989 1.97708 1.90299 1.94304 1.88061 2.12505 1.89301 2.26437 2.27962 1.92429 2.07928 2.06024 2.23527 1.98760 2.07723 2.15655 2.04423 2.08880 2.07367 2.12071 1.93790 1.95506 1.93868 1.88707 1.86022 1.88113 1.91051 1.93860 1.99426 1.85336 1.87356 1.88724 2.08132 2.05086 2.15073 2.12249 2.07213 2.08856 1.94020 1.94751 1.92835 1.88428 1.90654 1.85429 2.07292 2.09407 2.11618 2.08715 2.10513 2.09087 0.31002 -1.77402 2.41614 -2.76326 1.43588 -0.65715 3.10193 -0.00170 -0.10351 3.07605 -0.27159 2.87120 2.94408 -0.19632 3.04053 -0.14789 2.02443 -1.22962 -0.48197 1.59705 -2.55779 -2.61767 -0.53865 1.58970 1.56567 -2.63850 -0.51015 0.48099 -1.56584 2.58954 2.60359 0.55677 -1.57104 -1.56742 2.66894 0.54114 -0.30788 2.87569 1.77143 -1.32818 -2.43925 0.74432 3.07798 -0.07694 -0.06490 3.06337 2.11143 -0.00029 -2.10496 -1.01869 -3.13042 1.04810 -2.25027 1.99188 -0.14874 0.87847 -1.16257 2.97999 3.04661 -0.09136 0.01028 -3.12768 0.07727 -3.03864 3.10837 -0.00754 -0.00434 3.14145 3.13353 -0.00386 2.97117 -1.20745 0.85141 -0.16672 1.93784 -2.28649 -3.11785 0.01901 -0.00151 3.13534 -0.00499 -3.13676 3.13236 0.00059 0.00784 3.13969 -3.12895 0.00290 0.00006 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 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0.00008 0.00010 0.00004 -0.00013 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00006 0.00002 -0.00003 0.00007 -0.00011 -0.00008 0.00018 0.00003 -0.00002 -0.00001 0.00002 -0.00006 -0.00004 0.00002 0.00003 0.00003 -0.00011 0.00008 0.00003 0.00001 0.00001 -0.00001 0.00033 0.00040 0.00035 0.00117 0.00125 0.00119 0.00024 0.00007 -0.00055 -0.00073 -0.00273 -0.00279 -0.00182 -0.00188 -0.00011 0.00010 0.00018 0.00028 -0.00056 -0.00048 -0.00051 -0.00046 -0.00038 -0.00040 -0.00054 -0.00046 -0.00049 0.00060 0.00080 0.00073 0.00053 0.00073 0.00066 0.00058 0.00078 0.00070 -0.00043 -0.00062 -0.00074 -0.00093 -0.00056 -0.00075 -0.00049 -0.00101 -0.00042 -0.00094 0.00180 0.00180 0.00183 0.00225 0.00225 0.00228 0.00323 0.00321 0.00315 0.00273 0.00270 0.00265 -0.00004 -0.00002 -0.00015 -0.00013 0.00013 0.00004 0.00025 0.00016 0.00004 0.00003 0.00002 0.00000 0.00006 0.00006 0.00003 0.00008 0.00008 0.00006 -0.00013 -0.00013 -0.00005 -0.00004 0.00007 0.00002 0.00009 0.00003 -0.00007 -0.00002 -0.00008 -0.00003 3.47372 2.80418 2.64998 2.67178 2.47359 2.65848 2.93036 2.92602 2.08317 2.08609 2.09519 2.08445 2.88998 2.09327 2.08002 2.58488 2.07089 2.87601 2.87216 2.71701 2.69103 2.66996 2.86361 2.09546 2.08518 2.09614 2.09448 2.09623 2.07740 2.65709 2.67249 2.07186 2.08542 2.09235 2.08843 2.66827 2.06718 2.06890 1.95258 2.21406 2.11447 2.17219 1.81343 1.95399 1.91647 1.97366 1.91536 1.88999 1.80881 1.93424 1.92118 1.94134 1.96568 1.89222 1.80947 1.94968 1.97718 1.90295 1.94314 1.88073 2.12508 1.89294 2.26442 2.27942 1.92442 2.07935 2.06035 2.23508 1.98768 2.07733 2.15658 2.04410 2.08882 2.07364 2.12072 1.93790 1.95504 1.93871 1.88708 1.86022 1.88110 1.91051 1.93861 1.99420 1.85338 1.87353 1.88731 2.08122 2.05078 2.15092 2.12251 2.07211 2.08856 1.94022 1.94745 1.92830 1.88430 1.90657 1.85432 2.07281 2.09415 2.11621 2.08716 2.10513 2.09086 0.31035 -1.77362 2.41649 -2.76209 1.43712 -0.65596 3.10217 -0.00163 -0.10407 3.07532 -0.27432 2.86840 2.94226 -0.19820 3.04042 -0.14779 2.02461 -1.22934 -0.48253 1.59657 -2.55830 -2.61812 -0.53902 1.58929 1.56513 -2.63896 -0.51064 0.48159 -1.56504 2.59027 2.60413 0.55750 -1.57038 -1.56684 2.66972 0.54184 -0.30831 2.87507 1.77070 -1.32911 -2.43981 0.74357 3.07749 -0.07795 -0.06532 3.06243 2.11323 0.00151 -2.10313 -1.01644 -3.12816 1.05038 -2.24704 1.99509 -0.14559 0.88119 -1.15987 2.98264 3.04656 -0.09138 0.01013 -3.12781 0.07740 -3.03860 3.10862 -0.00739 -0.00430 3.14148 3.13354 -0.00386 2.97123 -1.20739 0.85144 -0.16664 1.93792 -2.28643 -3.11798 0.01888 -0.00156 3.13530 -0.00492 -3.13674 3.13244 0.00063 0.00777 3.13967 -3.12903 0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.008849 0.001934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.563525e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 14 5 7 8 7 10 5 6 19 20 21 22 7 23 24 9 25 12 13 11 14 15 16 26 27 28 29 30 31 17 18 32 33 34 35 18 36 37 1.8381 1.4839 1.4023 1.4138 1.309 1.4068 1.5507 1.5484 1.1024 1.1039 1.1087 1.103 1.5293 1.1077 1.1007 1.3679 1.0959 1.522 1.5199 1.4378 1.424 1.4129 1.5154 1.1089 1.1034 1.1092 1.1084 1.1093 1.0993 1.4061 1.4142 1.0964 1.1036 1.1072 1.1052 1.412 1.0939 1.0948 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 7 7 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 7 7 23 2 2 3 2 2 9 8 8 12 3 3 11 10 10 15 9 9 9 26 26 27 9 9 9 29 29 30 1 1 10 11 11 18 11 11 11 33 33 34 14 14 18 15 15 17 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 8 10 6 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 3 6 6 9 25 25 12 13 13 11 14 14 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 10 17 17 18 32 32 33 34 35 34 35 35 18 36 36 17 37 37 111.8734 126.8635 121.1472 124.4571 103.9095 111.9539 109.8021 113.0842 109.7387 108.2875 103.6429 110.8152 110.0771 111.2351 112.6206 108.4172 103.6798 111.7205 113.2783 109.0334 111.3281 107.751 121.7561 108.4616 129.7389 130.6127 110.2535 119.1338 118.0431 128.0718 113.8812 119.0167 123.561 117.1256 119.6791 118.8128 121.5077 111.0336 112.0167 111.0779 108.1211 106.5827 107.7806 109.4643 111.0735 114.2628 106.1898 107.3468 108.1307 119.251 117.5055 123.2279 121.6095 118.7241 119.6659 111.1651 111.5839 110.4861 107.9612 109.2367 106.2429 118.7696 119.9814 121.2484 119.5849 120.6148 119.7979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 7 7 7 8 8 8 5 5 8 8 5 5 7 7 10 10 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 23 23 24 24 2 2 25 25 8 8 8 13 13 13 8 8 8 12 12 12 3 3 14 14 3 3 11 11 10 10 16 16 10 10 10 15 15 15 1 1 10 10 11 11 32 32 14 14 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 21 22 4 21 22 3 6 3 6 9 25 9 25 2 6 11 14 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 15 16 15 16 1 17 1 17 18 32 18 32 33 34 35 33 34 35 18 36 18 36 17 37 17 37 15 37 15 17.763 -101.6441 138.4345 -158.3232 82.2698 -37.6517 177.7276 -0.0972 -5.9308 176.2444 -15.5611 164.5074 168.6833 -11.2482 174.2097 -8.4737 115.9916 -70.4521 -27.6147 91.5044 -146.5504 -149.9813 -30.8622 91.083 89.706 -151.1749 -29.2297 27.5584 -89.716 148.3698 149.1748 31.9003 -90.0138 -89.8063 152.9192 31.005 -17.6402 164.7651 101.4955 -76.0992 -139.7589 42.6465 176.3553 -4.4081 -3.7183 175.5184 120.9762 -0.0169 -120.6053 -58.3666 -179.3597 60.0519 -128.9308 114.1264 -8.5222 50.3324 -66.6104 170.741 174.5576 -5.2346 0.5892 -179.2031 4.4272 -174.1015 178.0964 -0.4322 -0.2486 179.9921 179.5379 -0.2214 170.2357 -69.1815 48.7821 -9.5525 111.0302 -131.0062 -178.6394 1.0892 -0.0867 179.6419 -0.2861 -179.7233 179.471 0.0338 0.4494 179.8912 -179.2756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:12,13,16,18,4,15,17,6,5,8,9,11,14,7,10,1,3,2/E:(1,2)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s1s10;s11;s11;s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.381634 0.000000 3.015670 2.371056 0.000000 4.588124 2.434124 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3.261852 3.879473 2.714033 1.773304 0.000000 7.100380 2.944023 5.182920 4.061811 2.539822 4.830122 4.287943 2.820370 2.211758 6.547443 7.348886 3.520103 1.099332 7.429290 8.737624 6.925535 8.810031 9.395467 4.453821 4.578972 2.210174 2.277791 5.116187 5.835365 3.896983 3.792203 4.375138 3.877412 1.778635 1.788311 0.000000 5.720697 6.839438 4.612268 7.490658 7.872637 5.951909 5.594424 7.265105 8.483652 3.452326 2.165016 9.015659 9.601798 3.883350 1.096389 2.751675 3.434895 2.176470 8.060005 7.941232 8.142327 8.816967 5.687446 5.693528 6.630575 9.370244 8.385648 9.961183 10.019463 10.481193 9.428535 0.000000 6.265540 5.765299 3.931875 6.892785 6.850479 5.498989 4.837620 5.989255 7.006202 3.463623 2.172956 7.499644 8.019866 4.609610 2.664457 1.103568 4.878726 4.074135 7.457599 7.571886 6.885531 7.812159 5.091174 5.701146 5.473615 7.635820 6.999255 8.548653 8.236083 9.009350 7.887417 2.403417 0.000000 5.638922 4.386156 2.998547 5.301899 5.273442 3.989340 3.504572 4.881406 5.925409 2.926865 2.180986 6.724518 6.746195 4.242551 3.237669 1.107235 4.887947 4.476137 5.777970 6.097323 5.216740 6.297069 3.448641 4.391787 4.645298 6.923297 6.438971 7.755706 7.036725 7.744937 6.442132 3.431688 1.788139 0.000000 5.439459 4.288390 2.643363 5.857314 5.535184 4.644449 3.595839 4.284285 5.263088 2.770289 2.165615 5.706455 6.368261 4.124786 3.336424 1.105156 4.858609 4.538137 6.576851 6.494209 5.650548 6.390538 4.485137 5.038868 3.728297 5.891838 5.209863 6.749368 6.613438 7.327006 6.357615 3.612573 1.800803 1.769713 0.000000 2.883750 6.584520 4.661862 6.574419 7.403811 5.365311 5.319567 7.185546 8.522237 3.470462 3.945726 9.136403 9.679805 2.170519 3.443449 5.460920 1.093921 2.189257 7.279375 6.388322 8.167818 8.028006 5.796156 4.494333 6.562322 9.926191 8.482054 9.729894 10.483430 10.197333 9.523716 4.351707 5.956116 5.962121 5.926993 0.000000 4.956993 7.612901 5.363922 7.850829 8.552723 6.384704 6.258599 8.154663 9.480627 3.961222 3.458304 10.034574 10.661034 3.419855 2.185349 4.739691 2.174564 1.094824 8.454777 7.983512 9.077561 9.375277 6.413685 5.719008 7.469844 10.615216 9.333840 10.819469 11.281771 11.375239 10.486085 2.514467 4.762259 5.361678 5.463766 2.523556 0.000000 0.6010349 0.2129289 0.1942421 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 56379 LenC2= 10083 LenP2D= 31979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.11166651264 -1151.18376315385 -0.072096641207 -1151.42120494083 -0.237441786984 -1151.39013190253 0.031073038294 -1151.49211741075 -0.101985508220 -1151.50098747449 -0.008870063740 -1151.50185555521 -0.000868080719 -1151.50198402589 -0.000128470674 -1151.50199195686 -0.000007930971 -1151.50193749936 0.000054457498 -1151.50193753471 -0.000000035352 -1151.50193773550 -0.000000200787 -1151.50193794741 -0.000000211915 -1151.50193797781 -0.000000030399 -1151.50193798034 -0.000000002525 -1151.50193798047 -0.000000000127 -1151.50193798047 -0.000000000004 -1151.50193798046 0.000000000010 -1151.50193798 18 1.147243445647e+03 -5.526544574990e+03 1.814466909880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.45746286e-01 9.53162210e-01 6.11008638e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022197035 -0.028623808 0.031985180 -0.008790862 -0.016545015 0.018004261 -0.004173839 0.003169448 -0.004324836 0.001795758 0.005124328 0.008284960 0.009431915 0.008248928 -0.006570185 -0.011017149 0.000466067 0.002187218 0.012171881 0.005450138 -0.007779942 -0.021342878 0.006911255 -0.004068441 0.004713639 -0.007443682 -0.004978249 0.014463995 -0.000603929 -0.001771288 -0.001079664 0.000202855 -0.000915336 -0.000821075 -0.007798660 -0.003155711 0.004921608 0.012770266 0.000525843 -0.017686371 0.015711141 -0.018389794 -0.004681835 0.002567324 -0.002801000 0.010995876 0.002270426 -0.007441332 -0.004137355 -0.004153255 0.004096674 -0.012171892 0.000241444 -0.002204965 0.000499941 -0.000288204 -0.000497683 0.000470133 -0.000628852 -0.001205265 -0.003101047 -0.003853684 0.005756172 -0.001390911 -0.000533215 -0.003534610 -0.000112139 -0.000637976 -0.001707557 0.001523773 0.000273744 -0.003561623 0.001271892 0.004805328 0.003603249 0.003988600 0.002662473 -0.004422635 -0.004021789 -0.002104526 -0.000045125 0.006193628 -0.002758033 0.001597511 0.002853595 -0.001776418 -0.003352883 0.003684616 -0.000291812 0.005705851 0.000825750 0.002133035 0.000676929 -0.001286922 0.002905602 -0.003236506 -0.005331589 0.001479939 -0.001725331 0.002927597 0.004193389 0.001772895 0.002081734 -0.000297672 0.000775656 -0.001190128 -0.002314603 0.002656621 -0.004675518 -0.000933786 0.000061277 0.031985180 0.007697916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.51765273635 -1151.51766089279 -0.000008156444 -1151.51766086677 0.000000026025 -1151.51766090014 -0.000000033368 -1151.51766090343 -0.000000003298 -1151.51766090399 -0.000000000555 -1151.51766090402 -0.000000000031 -1151.51766090404 -0.000000000023 -1151.51766090 8 1.146603457857e+03 -5.501749061291e+03 1.802410016220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.691045 -14.037516 -13.979898 -9.978084 -9.950364 -9.944553 -9.940707 -9.918993 -9.913489 -9.911898 -9.909232 -9.905872 -9.904604 -9.898928 -9.896905 -9.892069 -9.885006 -9.881932 -9.170000 -6.995523 -6.982258 -6.981779 -0.903071 -0.836893 -0.781703 -0.748573 -0.743348 -0.711665 -0.691876 -0.669344 -0.639014 -0.625093 -0.616280 -0.610857 -0.561261 -0.546679 -0.520040 -0.516621 -0.485723 -0.456568 -0.447029 -0.427344 -0.420275 -0.410873 -0.393505 -0.391425 -0.384709 -0.380042 -0.376835 -0.369007 -0.362310 -0.358448 -0.345002 -0.338888 -0.336855 -0.331140 -0.328693 -0.324260 -0.317186 -0.308683 -0.306639 -0.300990 -0.287069 -0.272143 -0.260491 -0.250872 -0.235173 -0.206377 -0.178489 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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 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 36 H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97462 1.01014 1.08510 0.93024 1.79880 1.79672 1.79208 0.22763 0.22824 0.22846 0.87252 0.84123 0.78380 0.88855 0.87293 0.78426 1.15916 0.83107 0.82229 0.70455 0.96371 1.09442 1.03358 0.08001 0.29081 0.21026 1.15946 0.83061 0.85159 0.76304 0.94968 0.99415 1.05761 -0.03698 0.29450 0.23881 1.17427 0.81424 0.72302 0.64374 0.83258 0.93873 0.89413 0.05456 0.26040 0.13841 1.17433 0.81422 0.73370 0.63743 0.91591 0.90695 0.80738 0.12040 0.16878 0.10171 1.17423 0.81416 0.72271 0.65249 0.91411 0.91323 0.86006 0.15522 0.18978 0.12000 1.17447 0.81418 0.77494 0.32051 0.83786 0.81811 0.86754 -0.07460 0.16086 0.10510 1.17436 0.81416 0.75545 0.44730 0.94460 0.83243 0.82720 0.04702 0.23591 0.19960 1.17440 0.81417 0.74551 0.38099 0.89510 0.83729 0.82931 -0.07595 -0.01476 0.06533 1.17435 0.81390 0.75898 0.38714 0.84536 0.85771 0.88115 -0.01806 0.05989 0.00283 1.17441 0.81393 0.75625 0.40776 0.91364 0.81903 0.84159 -0.15877 0.10169 -0.01158 1.17424 0.81431 0.72531 0.73026 0.92665 0.89558 0.89367 0.24751 0.18560 0.18370 1.17421 0.81430 0.72278 0.73832 0.89775 0.90839 0.91976 0.20229 0.21131 0.21818 1.17449 0.81382 0.74077 0.71735 0.90346 0.83491 0.79413 0.04728 0.14245 0.11736 1.17439 0.81407 0.75222 0.53787 0.91258 0.82944 0.87138 0.08663 0.21921 0.21704 1.17419 0.81430 0.72382 0.72571 0.92844 0.90627 0.89594 0.22884 0.21019 0.20264 1.17438 0.81409 0.75267 0.51860 0.89617 0.84440 0.87813 0.01506 0.20618 0.15511 1.17439 0.81419 0.75240 0.52326 0.93291 0.82500 0.85430 0.14956 0.14493 0.06930 0.51373 0.25509 0.51333 0.24535 0.51540 0.26336 0.51548 0.23920 0.50888 0.25261 0.50988 0.21638 0.50979 0.22064 0.50844 0.27667 0.51144 0.25498 0.50777 0.27777 0.50775 0.26991 0.50739 0.26872 0.51752 0.23131 0.51645 0.25197 0.51193 0.27188 0.50845 0.26509 0.50510 0.24182 0.51235 0.23734 0.51554 0.25702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.083173 -0.189840 -0.102476 -0.474075 -0.380806 -0.515999 0.201035 -0.278026 0.348606 0.236741 0.342063 -0.776816 -0.807284 -0.286011 -0.414828 -0.810364 -0.254796 -0.240238 0.231176 0.241324 0.221240 0.245319 0.238507 0.273736 0.269572 0.214896 0.233588 0.214464 0.222341 0.223885 0.251168 0.231576 0.216194 0.226454 0.253087 0.250319 0.227443 0.00000 8.65703435e-01 1.13997765e+00 4.32087458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2004 2.8975 1.0983 3.8005 -100.6726 -114.3100 -110.3828 0.4198 4.6648 2.8686 7.7826 -5.8549 -1.9277 0.4198 4.6648 2.8686 -2.7288 8.1589 -54.3016 7.6916 -5.8848 -24.8571 6.4197 10.6535 -17.3457 15.5714 -5315.5518 -957.2556 -1552.4616 -68.3569 -42.0957 -110.9270 29.7750 -29.2361 12.9584 -1129.5608 -1189.0471 -412.2856 -29.2378 -14.1712 -53.8042 0 -1151.5176609 3.894E-9 1.967E-5 5.7861434,-4.3529528,-1.4331906,0.3121307,3.4681461,2.1327433 C01 [X(C15H19Cl1N2)] 0.8657034 1.1399776 0.4320875 @ 0.000037812 -0.000014200 0.000046021 -0.000027430 0.000037414 0.000042830 -0.000004382 -0.000027850 0.000004381 -0.000013452 -0.000026645 0.000011402 -0.000003839 -0.000009661 -0.000040665 0.000000435 -0.000001029 -0.000003387 0.000017120 0.000012690 -0.000002448 0.000019426 -0.000014405 -0.000036838 -0.000004557 -0.000016479 0.000020610 0.000030007 0.000003203 -0.000000670 -0.000007726 0.000005456 0.000014021 0.000014225 0.000009603 0.000028363 0.000005646 -0.000019907 -0.000010708 -0.000073337 0.000056190 -0.000098587 -0.000008370 -0.000007369 0.000006259 -0.000009577 0.000004813 0.000004234 0.000026279 -0.000034084 0.000045071 0.000005041 0.000022078 -0.000028761 -0.000005881 -0.000002751 0.000005999 -0.000001506 0.000006503 0.000003348 -0.000001713 -0.000009338 0.000017500 0.000007607 0.000002308 0.000006933 -0.000003764 -0.000003429 0.000006950 -0.000002934 -0.000005985 -0.000004376 0.000004029 -0.000004570 0.000001993 -0.000005156 0.000001052 0.000000341 0.000004919 -0.000000766 -0.000004841 -0.000005679 0.000003875 -0.000005538 -0.000005049 0.000011893 0.000009359 -0.000005899 0.000007410 -0.000009391 0.000002886 0.000002809 -0.000003585 0.000002857 0.000001253 0.000000039 0.000010130 0.000002048 0.000000279 -0.000001706 -0.000000491 0.000000803 0.000001225 0.000002009 -0.000005511 0.000000117 0.000005556 -0.000014288 0.000002197 0.000000796 -0.000007141 243.62689999999986 AuxInfo=1/0/N:12,13,16,18,4,15,17,6,5,8,9,11,14,7,10,1,3,2/E:(1,2)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s1s10;s11;s11;s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000216523 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:12,13,16,18,4,15,17,6,5,8,9,11,14,7,10,1,3,2/E:(1,2)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s1s10;s11;s11;s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14906.inp" -scrdir="/scratch/" chk=000216523-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 000216523 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000317 0.000064 0.091787 0.028076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.2179645202 226 520 226 70 70 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:12,13,16,18,4,15,17,6,5,8,9,11,14,7,10,1,3,2/E:(1,2)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s1s10;s11;s11;s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.293961 0.000000 3.131594 2.368992 0.000000 4.366372 2.385819 3.696500 0.000000 5.027422 1.483928 3.631732 1.550668 0.000000 3.583609 2.379825 2.571295 1.548387 2.440580 0.000000 3.353236 1.402344 1.308959 2.419972 2.391480 1.529295 0.000000 4.887712 1.413799 2.826743 3.741197 2.591924 3.731558 2.452832 0.000000 6.151075 2.527381 4.169203 4.624583 3.212002 4.905041 3.760451 1.367880 0.000000 2.822134 3.688134 1.406835 4.481378 4.788707 3.087462 2.403403 4.222826 5.564219 0.000000 4.144679 4.690848 2.451273 5.539694 5.788178 4.054640 3.468186 5.135012 6.393707 1.437789 0.000000 6.872420 3.854359 4.983562 6.054598 4.703802 6.208035 4.901654 2.478911 1.521965 6.290048 7.030911 0.000000 7.218999 3.228966 5.297395 4.779907 3.237908 5.418252 4.605428 2.597177 1.519913 6.701643 7.511682 2.549415 0.000000 1.838072 4.486939 2.494425 4.844286 5.436316 3.559509 3.213769 5.080425 6.434154 1.424049 2.441765 7.130441 7.580685 0.000000 4.624420 6.017555 3.738750 6.620541 7.054971 5.092993 4.725163 6.491092 7.766274 2.464795 1.412893 8.347144 8.908555 2.786972 0.000000 5.361931 4.682520 2.854572 5.836077 5.783542 4.463817 3.735784 4.972995 6.057984 2.542366 1.515352 6.657034 7.079207 3.830441 2.555469 0.000000 2.782615 5.870080 3.786226 6.061966 6.777885 4.724527 4.556969 6.455887 7.804840 2.489895 2.852000 8.435131 8.970800 1.406119 2.442441 4.367288 0.000000 4.103164 6.523502 4.269540 6.855581 7.491513 5.383673 5.176721 7.064828 8.394228 2.866402 2.467983 8.981621 9.566628 2.425274 1.414243 3.861495 1.411975 0.000000 5.272615 3.320727 4.625597 1.102361 2.213125 2.225125 3.363118 4.667578 5.422634 5.308660 6.234457 6.907344 5.331029 5.670765 7.254817 6.454695 6.787016 7.507321 0.000000 3.961496 2.883921 4.073569 1.103912 2.187010 2.184188 2.913535 4.081794 4.949986 4.773043 5.994681 6.284496 5.173493 4.843508 6.987061 6.497947 6.039621 7.018772 1.788161 0.000000 5.976849 2.144914 4.190971 2.208913 1.108736 2.968444 3.012292 3.077280 3.452642 5.341867 6.134863 4.968426 3.144571 6.160685 7.432590 5.883949 7.461657 8.022953 2.426855 3.072275 0.000000 5.429952 2.131309 4.396413 2.221929 1.103020 3.370210 3.236162 2.800931 3.072784 5.597544 6.694730 4.497776 2.870540 6.121375 7.957521 6.735213 7.488429 8.313521 2.796313 2.405625 1.794072 0.000000 4.459137 2.978503 3.006926 2.212236 2.956888 1.107702 2.161166 4.291824 5.397998 3.370933 3.970695 6.724050 5.801494 4.050488 4.978054 4.146209 5.057867 5.455148 2.455632 3.078451 3.093386 4.007203 0.000000 2.911104 3.246135 2.863460 2.226251 3.380997 1.100723 2.185135 4.503669 5.748720 2.924757 3.966890 6.961281 6.368651 2.965601 4.762401 4.718985 3.987895 4.783419 2.808274 2.419244 4.018563 4.171501 1.783834 0.000000 4.448085 2.066984 2.376502 4.350188 3.466932 4.011720 2.533748 1.095864 2.128756 3.666214 4.552437 2.646279 3.562248 4.503212 5.852137 4.495614 5.823131 6.399866 5.355027 4.602170 4.027441 3.748192 4.599658 4.601529 0.000000 7.798941 4.543366 5.619208 6.764482 5.342133 6.877675 5.579029 3.222458 2.181166 6.911089 7.476964 1.108887 2.814526 7.882118 8.805925 6.891070 9.155749 9.571579 7.538579 7.119003 5.399961 5.210296 7.254083 7.704395 3.411827 0.000000 6.384451 3.987882 4.583132 6.280624 5.093701 6.205190 4.774971 2.585287 2.189311 5.769973 6.477590 1.103438 3.511201 6.558659 7.719998 6.197292 7.792965 8.313664 7.226171 6.459446 5.484554 5.010295 6.759256 6.839740 2.273632 1.791185 0.000000 7.312488 4.515467 5.801416 6.522671 5.181373 6.859894 5.634125 3.221046 2.181989 7.098083 7.949476 1.109237 2.828242 7.800936 9.240239 7.681823 9.115712 9.772562 7.365128 6.606260 5.521669 4.746307 7.473131 7.568969 3.441013 1.778238 1.787602 0.000000 8.142144 4.069868 5.958933 5.697220 4.147670 6.236497 5.378455 3.336728 2.158994 7.352915 8.007874 2.729304 1.108351 8.348013 9.418061 7.385160 9.712181 10.193618 6.176004 6.190086 3.840920 3.900083 6.484507 7.232856 4.187257 2.535169 3.757947 3.065280 0.000000 7.578739 3.905084 6.036061 5.206960 3.744209 6.039617 5.301950 3.282147 2.180177 7.429567 8.355670 2.879298 1.109303 8.170362 9.729409 8.040771 9.573841 10.283496 5.741831 5.405323 3.802730 3.060783 6.542341 6.917463 4.192529 3.261853 3.879473 2.714032 1.773305 0.000000 7.100379 2.944022 5.182919 4.061810 2.539822 4.830121 4.287943 2.820369 2.211758 6.547442 7.348886 3.520103 1.099331 7.429289 8.737623 6.925534 8.810029 9.395466 4.453821 4.578971 2.210173 2.277791 5.116186 5.835365 3.896982 3.792204 4.375137 3.877411 1.778635 1.788311 0.000000 5.720697 6.839438 4.612268 7.490659 7.872638 5.951909 5.594424 7.265105 8.483652 3.452326 2.165015 9.015659 9.601798 3.883350 1.096389 2.751675 3.434895 2.176470 8.060006 7.941232 8.142327 8.816967 5.687447 5.693529 6.630575 9.370243 8.385647 9.961182 10.019463 10.481193 9.428534 0.000000 6.265540 5.765299 3.931876 6.892786 6.850480 5.498989 4.837620 5.989256 7.006202 3.463623 2.172957 7.499644 8.019866 4.609610 2.664457 1.103569 4.878725 4.074135 7.457599 7.571886 6.885531 7.812160 5.091174 5.701146 5.473616 7.635820 6.999255 8.548653 8.236083 9.009351 7.887417 2.403416 0.000000 5.638922 4.386156 2.998547 5.301900 5.273443 3.989340 3.504572 4.881406 5.925409 2.926865 2.180987 6.724518 6.746195 4.242551 3.237668 1.107235 4.887947 4.476137 5.777970 6.097323 5.216740 6.297069 3.448642 4.391787 4.645299 6.923297 6.438970 7.755705 7.036725 7.744937 6.442132 3.431688 1.788139 0.000000 5.439459 4.288389 2.643363 5.857315 5.535185 4.644449 3.595839 4.284286 5.263088 2.770289 2.165615 5.706455 6.368262 4.124786 3.336423 1.105156 4.858609 4.538137 6.576852 6.494209 5.650548 6.390539 4.485138 5.038868 3.728298 5.891838 5.209863 6.749367 6.613439 7.327006 6.357615 3.612572 1.800803 1.769713 0.000000 2.883750 6.584520 4.661863 6.574419 7.403811 5.365312 5.319567 7.185547 8.522237 3.470463 3.945726 9.136404 9.679806 2.170520 3.443449 5.460921 1.093922 2.189257 7.279376 6.388322 8.167818 8.028006 5.796156 4.494333 6.562323 9.926192 8.482055 9.729894 10.483431 10.197333 9.523715 4.351707 5.956116 5.962121 5.926993 0.000000 4.956992 7.612901 5.363922 7.850828 8.552723 6.384704 6.258598 8.154663 9.480627 3.961222 3.458303 10.034573 10.661033 3.419855 2.185350 4.739691 2.174563 1.094823 8.454778 7.983512 9.077560 9.375277 6.413685 5.719008 7.469844 10.615215 9.333839 10.819468 11.281771 11.375239 10.486084 2.514467 4.762258 5.361677 5.463766 2.523556 0.000000 C15H19ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:12,13,16,18,4,15,17,6,5,8,9,11,14,7,10,1,3,2/E:(1,2)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s1s10;s11;s11;s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6010350 0.2129289 0.1942422 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= 56379 LenC2= 10083 LenP2D= 31979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.15114255101 -1151.20934192855 -0.058199377533 -1151.43888464505 -0.229542716505 -1151.39036675786 0.048517887197 -1151.50874466777 -0.118377909918 -1151.51662616176 -0.007881493982 -1151.51747135308 -0.000845191320 -1151.51761348005 -0.000142126974 -1151.51762405190 -0.000010571846 -1151.51757004086 0.000054011034 -1151.51757000178 0.000000039080 -1151.51757032239 -0.000000320608 -1151.51757056646 -0.000000244068 -1151.51757061320 -0.000000046742 -1151.51757061638 -0.000000003181 -1151.51757061664 -0.000000000257 -1151.51757061667 -0.000000000031 -1151.51757061668 -0.000000000014 -1151.51757062 18 1.146603871549e+03 -5.501749853764e+03 1.802410447078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859067. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 6.44D+02 1.83D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 9.57D+01 1.63D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.71D-01 7.61D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.59D-04 1.18D-03. 64 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.65D-08 2.58D-05. 4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.52D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.72D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.176 1.966 170.341 -6.985 -9.104 138.337 515.837 7.181 300.573 -12.410 -38.142 233.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2951.500S 2017-11-22T09:58:38.000+01:00 -100.69105 -14.03750 -13.97989 -9.97807 -9.95036 -9.94456 -9.94070 -9.91897 -9.91349 -9.91190 -9.90922 -9.90585 -9.90460 -9.89893 -9.89690 -9.89206 -9.88500 -9.88193 -9.17001 -6.99553 -6.98226 -6.98178 -0.90306 -0.83689 -0.78170 -0.74857 -0.74334 -0.71166 -0.69187 -0.66934 -0.63901 -0.62509 -0.61628 -0.61086 -0.56126 -0.54668 -0.52004 -0.51662 -0.48572 -0.45656 -0.44702 -0.42734 -0.42027 -0.41087 -0.39350 -0.39142 -0.38470 -0.38004 -0.37683 -0.36901 -0.36231 -0.35845 -0.34500 -0.33889 -0.33685 -0.33114 -0.32869 -0.32426 -0.31718 -0.30868 -0.30664 -0.30098 -0.28707 -0.27214 -0.26049 -0.25087 -0.23517 -0.20637 -0.17849 -0.16609 -0.04009 -0.02842 -0.01749 -0.00602 0.02468 0.07322 0.07513 0.08002 0.10150 0.10387 0.11053 0.11329 0.11692 0.11880 0.12564 0.13242 0.13934 0.14480 0.15176 0.15295 0.15858 0.16510 0.17172 0.17369 0.17593 0.18216 0.18547 0.19255 0.20074 0.20454 0.21135 0.21616 0.22614 0.23056 0.23176 0.23957 0.24883 0.25230 0.25600 0.25682 0.27347 0.28036 0.28466 0.29230 0.30252 0.30935 0.31122 0.32112 0.32985 0.33411 0.34285 0.35260 0.35293 0.36178 0.36344 0.36876 0.37599 0.37776 0.38585 0.39392 0.39576 0.40632 0.41188 0.41930 0.42132 0.42763 0.43446 0.44466 0.44695 0.47320 0.48062 0.48663 0.49294 0.49990 0.50817 0.53057 0.53771 0.54794 0.55580 0.57088 0.58206 0.59669 0.62200 0.62866 0.63808 0.65855 0.67316 0.68787 0.69020 0.72266 0.73751 0.75693 0.75959 0.78865 0.80530 0.84656 0.86333 0.87299 0.88161 0.90689 0.91972 0.93254 0.94690 0.95157 0.96193 0.97105 1.00251 1.01335 1.02289 1.05599 1.06996 1.07818 1.08543 1.09252 1.10409 1.11127 1.11480 1.13191 1.14546 1.15321 1.17810 1.19504 1.20260 1.20796 1.23844 1.25230 1.27699 1.30795 1.33311 1.36267 1.42851 1.45015 1.51480 1.55639 5.90792 5.92592 5.95114 8.85813 22.31198 22.40167 22.46849 22.53542 22.56556 22.58562 22.60594 22.60773 22.63633 22.65296 22.66665 22.67982 22.68813 22.74521 22.79385 31.52202 31.61081 217.76491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.083165 -0.189718 -0.102549 -0.474143 -0.380794 -0.516019 0.201029 -0.278102 0.348710 0.237008 0.342052 -0.776896 -0.807321 -0.286003 -0.414977 -0.810396 -0.254779 -0.240231 0.231181 0.241331 0.221255 0.245267 0.238487 0.273735 0.269565 0.214933 0.233604 0.214486 0.222366 0.223882 0.251143 0.231593 0.216182 0.226452 0.253097 0.250309 0.227425 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 Cl N N C C C C C C C C C C C C C C C -0.083165 -0.189718 -0.102549 -0.001632 0.085728 -0.003797 0.201029 -0.008537 0.348710 0.237008 0.342052 -0.113872 -0.109929 -0.286003 -0.183385 -0.114665 -0.004470 -0.012806 0.00000 -9.32266807e-01 -3.12472454e-01 -1.12635896e+00 3.00175989e+02 1.96633469e+00 1.70340643e+02 -6.98497321e+00 -9.10442215e+00 1.38336937e+02 -15.0319 -11.1406 -7.2829 0.0015 0.0017 0.0024 24.9807 35.4721 44.3889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6854 35.4410 44.3440 50.9536 89.4424 97.9115 112.8078 131.9482 135.6801 146.5742 185.5748 209.1843 213.9318 215.3864 246.6433 267.0881 317.5866 329.9640 335.8095 361.9764 397.3878 451.3516 476.1995 492.9944 498.6343 526.6574 542.8069 554.7785 611.5943 640.5299 663.3463 733.5654 763.2218 768.9443 811.4138 826.7291 841.3314 868.8920 880.9242 891.0223 904.1262 941.4979 954.5497 956.8867 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