Gaussian 09 GINC-KIMIK2073 CBGUSER 000214984 EM64L-G09RevD.01 24-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 255.59299999999985 0 1 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21552.inp" -scrdir="/scratch/" chk=000214984.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 000214984 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 16 18 18 18 17 7 10 10 11 8 10 11 11 16 24 8 9 19 20 21 12 13 14 22 15 23 17 25 17 26 18 27 28 29 30 31 1.7242 1.4768 1.3843 1.2048 1.2173 1.4911 1.4149 1.449 1.3898 1.4877 1.0285 1.5486 1.505 1.1137 1.1134 1.1109 1.4045 1.4013 1.3959 1.0898 1.3975 1.0945 1.3983 1.0903 1.3962 1.0906 1.5249 1.1174 1.1146 1.0967 1.0981 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 11 11 16 2 2 2 8 8 9 5 5 5 7 7 20 7 7 12 2 2 3 4 4 5 9 9 14 9 9 15 12 12 17 13 13 17 6 6 6 18 18 27 1 1 14 16 16 16 29 29 30 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 10 10 11 11 16 24 24 8 9 19 9 19 19 7 20 21 20 21 21 12 13 13 3 5 5 5 6 6 14 22 22 15 23 23 17 25 25 17 26 26 18 27 28 27 28 28 14 15 15 29 30 31 30 31 31 111.3059 111.3168 119.7736 128.9089 118.8669 120.8193 116.465 105.3868 108.7599 103.204 113.7169 113.1998 111.7182 103.0522 110.2064 110.5148 113.1584 112.7565 107.1623 118.7734 120.9912 120.2312 122.367 108.9012 128.7318 118.3182 125.8801 115.6829 120.0982 120.4278 119.4739 120.1562 119.7099 120.1325 118.748 120.6902 120.5618 118.734 120.5613 120.7047 111.8812 109.2358 107.0161 110.4987 110.8637 107.1716 118.9041 119.0645 122.0313 112.3616 111.7426 110.8906 107.3077 107.2321 107.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 10 10 10 11 11 11 8 8 11 11 8 8 10 10 16 16 24 24 11 11 11 24 24 24 2 2 2 9 9 9 19 19 19 2 2 8 8 19 19 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 26 6 6 6 27 27 27 28 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 10 10 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8189 LenP2D= 26476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.48D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00092 0.00208 0.00414 0.00458 0.00683 0.01299 0.01496 0.01557 0.01802 0.02101 0.02111 0.02112 0.02130 0.02132 0.02170 0.02292 0.02475 0.04116 0.04152 0.04255 0.04641 0.05151 0.05376 0.05565 0.05568 0.05633 0.05688 0.08028 0.08730 0.09390 0.09479 0.12588 0.14750 0.15632 0.15752 0.15844 0.15998 0.16009 0.16016 0.16025 0.16165 0.19892 0.21165 0.21503 0.21834 0.22321 0.22496 0.22992 0.23437 0.24191 0.24837 0.25093 0.25193 0.25656 0.27661 0.29271 0.30027 0.31470 0.32037 0.32135 0.32270 0.32443 0.32726 0.33164 0.33918 0.33988 0.34026 0.34172 0.34383 0.34747 0.34793 0.34875 0.34957 0.40576 0.41923 0.42455 0.42784 0.45342 0.45501 0.46148 0.46464 0.47149 0.47804 0.56476 0.79751 0.98780 RFO step: Lambda=-3.08617486D-09. 1 2 0.00032138 0.00000005 0.00000004 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 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 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 3.44128 2.86613 2.65742 2.36517 2.39264 2.79162 2.64878 2.72745 2.59153 2.78413 1.94740 2.94195 2.85228 2.08820 2.08768 2.07890 2.67379 2.67977 2.66997 2.07200 2.66415 2.07029 2.65929 2.06619 2.66469 2.06659 2.91721 2.08405 2.09074 2.08851 2.08587 2.08895 1.89823 1.95736 2.09625 2.22551 2.11823 2.06009 2.10283 1.80890 1.92051 1.84581 2.01873 1.92957 1.92908 1.77997 1.93194 1.93645 1.95868 1.96604 1.88992 2.09425 2.10877 2.08012 2.15097 1.89907 2.23312 2.07472 2.20481 2.00363 2.10989 2.09462 2.07868 2.10681 2.09454 2.08144 2.06956 2.11045 2.10315 2.07271 2.10998 2.10050 1.96611 1.87079 1.89178 1.92378 1.92397 1.88483 2.07855 2.07746 2.12716 1.94331 1.92964 1.92204 1.89151 1.88592 1.88994 0.33029 2.49899 -1.70046 2.99363 -0.15493 0.29878 -1.78814 2.39635 -2.93243 1.26384 -0.83485 -0.10139 3.03280 3.13796 -0.01103 0.06781 -3.08148 3.10471 -0.04457 -0.02179 3.12816 -3.09521 0.05474 -1.81264 0.30638 2.33678 1.25912 -2.90504 -0.87465 -0.36342 1.70455 -2.44016 -2.46684 -0.39887 1.73961 1.60742 -2.60779 -0.46931 2.20598 -0.94596 -2.03541 1.09584 0.17377 -2.97817 3.11560 -0.02756 -0.01581 3.12421 -3.12525 0.04670 0.00608 -3.10516 0.01191 -3.13751 -3.12812 0.00564 0.00718 -3.13029 3.11864 -0.01882 3.13668 0.00181 0.00289 -3.13198 3.13705 -0.01126 -0.00865 3.12623 -1.03080 1.07292 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0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 -0.00017 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00009 -0.00009 -0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 0.00007 0.00014 -0.00005 -0.00009 0.00010 0.00015 0.00010 0.00014 0.00019 0.00014 -0.00002 -0.00006 -0.00007 -0.00011 -0.00002 -0.00001 0.00003 0.00004 0.00005 0.00004 -0.00008 -0.00009 -0.00047 -0.00047 -0.00047 -0.00034 -0.00034 -0.00034 -0.00015 -0.00017 -0.00014 -0.00015 -0.00018 -0.00015 -0.00006 -0.00008 -0.00005 0.00040 0.00037 0.00038 0.00034 0.00027 0.00023 -0.00004 -0.00004 0.00000 0.00000 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 3.44128 2.86596 2.65747 2.36516 2.39265 2.79163 2.64876 2.72745 2.59154 2.78415 1.94740 2.94197 2.85230 2.08821 2.08768 2.07890 2.67378 2.67977 2.66998 2.07200 2.66415 2.07028 2.65928 2.06619 2.66470 2.06659 2.91720 2.08405 2.09074 2.08851 2.08587 2.08895 1.89825 1.95735 2.09628 2.22550 2.11823 2.06010 2.10282 1.80890 1.92056 1.84590 2.01864 1.92954 1.92908 1.77993 1.93195 1.93646 1.95866 1.96606 1.88994 2.09427 2.10874 2.08012 2.15098 1.89903 2.23315 2.07472 2.20481 2.00363 2.10988 2.09463 2.07867 2.10681 2.09452 2.08146 2.06956 2.11045 2.10315 2.07271 2.10998 2.10049 1.96610 1.87079 1.89180 1.92379 1.92396 1.88482 2.07856 2.07746 2.12715 1.94332 1.92965 1.92204 1.89151 1.88591 1.88994 0.33044 2.49906 -1.70032 2.99358 -0.15502 0.29887 -1.78799 2.39645 -2.93229 1.26403 -0.83471 -0.10142 3.03274 3.13789 -0.01114 0.06779 -3.08149 3.10474 -0.04453 -0.02174 3.12820 -3.09529 0.05465 -1.81312 0.30591 2.33631 1.25878 -2.90538 -0.87498 -0.36357 1.70438 -2.44030 -2.46699 -0.39904 1.73946 1.60737 -2.60787 -0.46937 2.20638 -0.94559 -2.03503 1.09618 0.17404 -2.97794 3.11556 -0.02760 -0.01582 3.12421 -3.12520 0.04673 0.00609 -3.10516 0.01190 -3.13751 -3.12814 0.00563 0.00717 -3.13031 3.11865 -0.01883 3.13672 0.00183 0.00291 -3.13198 3.13703 -0.01127 -0.00866 3.12624 -1.03078 1.07295 -3.12237 -3.11939 -1.01566 1.07220 1.08475 -3.09471 -1.00684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.001088 0.000321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.061766e-09 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 16 18 18 18 17 7 10 10 11 8 10 11 11 16 24 8 9 19 20 21 12 13 14 22 15 23 17 25 17 26 18 27 28 29 30 31 1.821 1.5167 1.4062 1.2516 1.2661 1.4773 1.4017 1.4433 1.3714 1.4733 1.0305 1.5568 1.5094 1.105 1.1048 1.1001 1.4149 1.4181 1.4129 1.0965 1.4098 1.0955 1.4072 1.0934 1.4101 1.0936 1.5437 1.1028 1.1064 1.1052 1.1038 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 10 11 11 16 2 2 2 8 8 9 5 5 5 7 7 20 7 7 12 2 2 3 4 4 5 9 9 14 9 9 15 12 12 17 13 13 17 6 6 6 18 18 27 1 1 14 16 16 16 29 29 30 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 10 10 11 11 16 24 24 8 9 19 9 19 19 7 20 21 20 21 21 12 13 13 3 5 5 5 6 6 14 22 22 15 23 23 17 25 25 17 26 26 18 27 28 27 28 28 14 15 15 29 30 31 30 31 31 108.7608 112.1485 120.1064 127.5124 121.3657 118.0345 120.4834 103.6423 110.0372 105.7571 115.6645 110.5562 110.528 101.985 110.6922 110.9506 112.2242 112.6457 108.2842 119.9919 120.8236 119.1818 123.2413 108.8087 127.9486 118.8725 126.3265 114.7993 120.8878 120.0128 119.0993 120.7116 120.0081 119.2578 118.577 120.92 120.5014 118.7572 120.8927 120.3496 112.6499 107.1883 108.391 110.2244 110.2356 107.9928 119.0924 119.0295 121.877 111.3437 110.5602 110.1247 108.3757 108.055 108.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 10 10 10 11 11 11 8 8 11 11 8 8 10 10 16 16 24 24 11 11 11 24 24 24 2 2 2 9 9 9 19 19 19 2 2 8 8 19 19 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 26 6 6 6 27 27 27 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 10 10 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 9 19 3 5 7 20 21 7 20 21 2 3 2 3 4 6 4 6 4 5 4 5 18 27 28 18 27 28 5 20 21 5 20 21 5 20 21 12 13 12 13 12 13 14 22 14 22 15 23 15 23 17 25 17 25 17 26 17 26 1 15 1 15 1 14 1 14 29 30 31 29 30 31 29 30 18.9245 143.1815 -97.4293 171.5225 -8.877 17.1186 -102.4526 137.3009 -168.0159 72.4129 -47.8336 -5.8095 173.7668 179.7916 -0.632 3.8851 -176.5556 177.8869 -2.5539 -1.2488 179.2303 -177.3426 3.1365 -103.8568 17.5544 133.8875 72.1422 -166.4466 -50.1135 -20.8226 97.6634 -139.8108 -141.3394 -22.8533 99.6724 92.0985 -149.4155 -26.8897 126.3933 -54.1995 -116.6203 62.7868 9.956 -170.6368 178.5108 -1.5793 -0.9061 179.0038 -179.0637 2.6756 0.3482 -177.9125 0.6824 -179.7662 -179.2283 0.3232 0.4114 -179.3522 178.685 -1.0786 179.7188 0.1039 0.1654 -179.4495 179.7396 -0.6453 -0.4955 179.1196 -59.0605 61.4738 -178.9004 -178.729 -58.1947 61.4311 62.1498 -177.3159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59299999999985 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.643945 0.000000 8.336315 2.270149 0.000000 8.872069 4.545358 4.274244 0.000000 7.647013 2.277572 2.363582 2.292359 0.000000 9.699402 4.287236 2.880256 2.323042 2.403420 0.000000 6.001733 1.476845 3.508716 4.256062 2.380031 4.761946 0.000000 6.773114 2.406858 3.573702 2.776588 1.491090 3.775697 1.548619 0.000000 4.496943 2.424014 4.443099 5.149080 3.476539 5.804654 1.505031 2.557001 0.000000 7.551042 1.384340 1.204774 3.635086 1.414901 2.947611 2.362871 2.399829 3.409174 0.000000 8.709227 3.692079 3.084526 1.217346 1.448968 1.389770 3.769320 2.543342 4.778194 2.583946 0.000000 3.987264 3.735695 5.754383 5.659961 4.420662 6.756004 2.504497 3.173916 1.404455 4.652594 5.569244 0.000000 3.988718 2.710373 4.417397 5.908909 4.090065 6.182137 2.529910 3.591058 1.401257 3.657993 5.368532 2.432644 0.000000 2.694207 4.846057 6.798434 6.772198 5.619734 7.876066 3.793112 4.462433 2.426358 5.778373 6.716362 1.395873 2.809995 0.000000 2.694712 4.105481 5.707219 6.984529 5.364154 7.389221 3.811446 4.771291 2.425719 5.010104 6.552030 2.810456 1.397521 2.444504 0.000000 10.784952 5.752509 4.244901 2.854948 3.771829 1.487722 6.151315 5.019090 7.113901 4.411994 2.478133 7.971643 7.471028 9.032500 8.593722 0.000000 1.724227 4.968433 6.755249 7.343787 5.992766 8.133380 4.277546 5.100716 2.772718 5.901738 7.123878 2.404392 2.403887 1.398271 1.396238 9.292568 0.000000 10.703875 6.318525 4.708830 3.718575 4.503231 2.495938 6.786326 5.740325 7.501608 4.997820 3.362253 8.378552 7.629557 9.270702 8.598351 1.524926 9.351526 0.000000 6.486042 2.042720 4.113232 4.891957 3.119241 5.414294 1.113671 2.235464 2.178496 3.044081 4.454108 2.846995 3.259301 4.162329 4.456993 6.824238 4.793318 7.617127 0.000000 6.270805 3.192921 4.267528 2.749555 2.147088 4.154676 2.234770 1.113436 2.616043 3.156292 2.835796 2.924545 3.592261 4.032292 4.543955 5.205540 4.700821 5.722574 3.043450 0.000000 7.514700 3.172862 4.275580 2.803566 2.149096 4.097422 2.227872 1.110949 3.340364 3.155165 2.845961 3.673918 4.534582 5.018378 5.683420 5.246707 5.858610 6.184089 2.419435 1.789960 0.000000 4.846506 4.134429 6.131965 5.462081 4.499060 6.816765 2.707580 3.069686 2.170395 4.957934 5.539682 1.089836 3.422000 2.152492 3.900286 7.991356 3.393136 8.548115 2.792471 2.852489 3.236647 0.000000 4.859300 2.298056 3.653171 5.906679 3.895265 5.760374 2.739791 3.792730 2.163751 3.133103 5.168480 3.422019 1.094544 3.904472 2.164918 7.073281 3.401173 7.190413 3.492848 3.980543 4.791555 4.323412 0.000000 9.651683 3.976157 2.140345 3.224534 2.588825 1.028489 4.755891 4.074903 5.778176 2.593974 2.110419 6.885080 5.970781 7.975672 7.199137 2.152881 8.090800 2.817295 5.408209 4.563857 4.538913 7.069965 5.385155 0.000000 2.843876 5.835579 7.803888 7.381358 6.456458 8.697053 4.669221 5.193665 3.419325 6.743609 7.469347 2.165803 3.900224 1.090280 3.429025 9.796240 2.166610 10.052980 4.924719 4.678496 5.598226 2.488602 4.994716 8.877679 0.000000 2.848238 4.722728 6.060407 7.722379 6.057967 7.903330 4.693957 5.657327 3.417601 5.548715 7.205010 3.901055 2.166222 3.430649 1.090632 9.069468 2.166579 8.932177 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6.366686 4.440893 4.524659 4.846279 2.790341 7.086578 6.146717 8.176252 5.019158 3.907903 9.510873 8.079852 10.601122 9.325991 2.201462 10.495401 1.105191 7.656836 6.205955 6.623544 9.811205 7.174000 2.842429 11.616895 9.495753 3.110700 2.561527 0.000000 11.449578 6.355353 4.950913 3.515619 4.484452 2.796125 6.721233 5.501005 7.700777 5.098329 3.354926 9.004779 7.558674 10.027917 8.741917 2.190493 9.888127 1.103794 7.365241 5.349563 5.851811 9.347623 6.694307 3.344074 11.032105 8.898291 2.521872 3.105451 1.791354 0.000000 13.100946 7.534146 5.800506 4.546471 5.644317 3.457626 7.988268 6.812805 9.127824 6.169143 4.379640 10.394337 9.128014 11.513405 10.374673 2.186162 11.481384 1.105424 8.475533 6.853169 7.037960 10.616296 8.292726 3.943401 12.489248 10.586681 2.536795 2.514782 1.789049 1.790527 0.000000 1.1114739 0.1262269 0.1246010 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8024 LenP2D= 25899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.75D-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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.83857635863 -1258.64593705302 0.192639305610 -1259.10601693052 -0.460079877500 -1259.21138045615 -0.105363525631 -1259.23383994656 -0.022459490403 -1259.24493042165 -0.011090475092 -1259.24555854687 -0.000628125219 -1259.24559449051 -0.000035943640 -1259.24560842186 -0.000013931356 -1259.24584062146 -0.000232199594 -1259.24584075261 -0.000000131155 -1259.24584086716 -0.000000114544 -1259.24584108036 -0.000000213207 -1259.24584110197 -0.000000021604 -1259.24584110470 -0.000000002738 -1259.24584110478 -0.000000000073 -1259.24584110481 -0.000000000035 -1259.24584110 17 1.254937007516e+03 -5.704850424369e+03 1.817631645948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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. -1.38138566e-01 -2.94920385e-01 4.20702378e-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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038093309 -0.016114483 -0.020989175 0.006962798 0.008194139 0.000115447 -0.043052634 0.036299266 -0.039286946 -0.003791128 -0.060001092 0.027244860 0.008929002 0.005600830 0.001206357 0.001235958 -0.010654732 -0.004264990 0.001464648 0.009781631 0.004806093 -0.013963511 -0.013238423 0.004564079 -0.002468623 0.002985040 0.005911613 0.018722840 -0.040913788 0.032701437 0.002683235 0.063640045 -0.024228431 -0.001704161 -0.000927347 0.004283227 -0.006408462 0.007258941 -0.005624546 0.002570656 -0.005040661 0.005311397 -0.000443519 0.002503482 -0.005576594 -0.004070251 0.004890288 0.013485463 -0.018374332 0.007925560 0.010082677 -0.000607294 -0.004442242 -0.006415165 0.000048848 -0.008665624 -0.001676418 -0.000399506 0.006854679 0.001605393 0.000386908 0.001347029 -0.004341329 -0.000803207 -0.001437979 0.004397828 0.000929924 -0.000442030 0.001121902 0.005285627 0.000490177 0.004519036 0.001976031 -0.001644899 0.000551649 0.001150936 0.000215407 -0.002023781 0.003845779 0.008495760 -0.004480323 0.002929741 -0.003823362 -0.001486282 0.000181900 0.005663107 -0.002664822 0.004054432 -0.002468167 0.001261074 -0.005365944 -0.002330550 -0.000110729 0.063640045 0.015161866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.26311930777 -1259.26318414112 -0.000064833351 -1259.26321151402 -0.000027372897 -1259.26320860652 0.000002907498 -1259.26321209512 -0.000003488602 -1259.26321209113 0.000000003990 -1259.26321212620 -0.000000035066 -1259.26321212827 -0.000000002068 -1259.26321212836 -0.000000000095 -1259.26321212841 -0.000000000049 -1259.26321212842 -0.000000000010 -1259.26321213 11 1.254249699188e+03 -5.649486275735e+03 1.790269645322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74384 1.22402 0.97464 1.01034 1.08919 0.92789 1.78461 1.80183 1.80103 0.22867 0.22788 0.22735 0.69307 0.90617 0.90250 0.61262 0.96589 0.92076 1.13249 0.85915 0.95882 0.91616 1.01772 1.14300 1.23022 0.22461 0.35374 0.40720 1.13251 0.85919 0.97389 0.85693 1.16029 1.15595 1.06947 0.34228 0.33065 0.37691 1.13251 0.85921 0.97145 0.85882 1.28795 1.01737 1.07801 0.45191 0.23314 0.40091 1.15918 0.83106 0.82497 0.69365 0.96598 0.95957 1.16890 0.16219 0.09459 0.42713 1.15912 0.83121 0.82181 0.71327 0.95480 1.01229 1.15552 0.11023 0.18480 0.45404 1.17445 0.81388 0.74242 0.66507 0.89022 0.74201 0.91735 0.03452 0.06029 0.20549 1.17431 0.81420 0.73701 0.64112 0.76863 0.89920 0.97396 0.03845 0.09595 0.24667 1.17435 0.81401 0.75582 0.37752 0.89241 0.79445 0.91689 -0.18044 0.20835 -0.30628 1.17450 0.81427 0.79989 0.13104 0.81973 0.86017 0.79455 0.07551 0.11342 0.13620 1.17448 0.81449 0.79342 0.10959 0.83693 0.86337 0.79809 0.09510 0.03943 0.15716 1.17440 0.81403 0.75341 0.56552 0.90886 0.76167 0.93990 0.08232 0.24240 0.20275 1.17438 0.81401 0.75339 0.56129 0.92882 0.75672 0.92627 0.13897 0.22548 0.07572 1.17438 0.81409 0.75359 0.52212 0.93437 0.77355 0.90964 0.11055 0.22073 -0.01682 1.17438 0.81408 0.75397 0.52586 0.89990 0.77071 0.94615 -0.04866 0.22249 0.14948 1.17431 0.81433 0.73356 0.62140 0.77744 0.94834 0.90789 0.07108 0.19141 0.09809 1.17452 0.81398 0.75283 0.64707 0.77761 0.81648 0.93396 -0.03454 0.24038 -0.01025 1.17426 0.81439 0.72778 0.67264 0.92119 0.92396 0.86008 0.21568 0.21722 0.11908 0.51667 0.22701 0.51239 0.21967 0.50872 0.21553 0.51421 0.24566 0.51293 0.23736 0.47359 0.16780 0.51093 0.22813 0.51071 0.22941 0.50920 0.23882 0.51443 0.26683 0.51006 0.27682 0.50923 0.25747 0.50891 0.27375 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 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.042294 -0.243105 -0.258065 -0.291287 -0.287225 -0.397071 -0.245704 -0.389502 0.552920 0.280706 0.317934 -0.445270 -0.355061 -0.196191 -0.208357 -0.337848 -0.112057 -0.646279 0.256320 0.267934 0.275758 0.240132 0.249713 0.358610 0.260935 0.259882 0.251979 0.218740 0.213123 0.233297 0.217337 0.00000 -6.76100655e-02 -3.64705538e-01 3.95781861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1718 -0.9270 1.0060 1.3787 -108.9620 -130.4808 -102.1803 -3.0037 8.3643 2.6500 4.9124 -16.6064 11.6940 -3.0037 8.3643 2.6500 -258.5435 39.2451 15.3705 -13.5295 33.0347 15.7614 -10.7957 15.1471 -0.1354 -10.0798 -9363.0198 -787.3058 -631.9729 81.4320 266.0877 49.4191 -15.2552 33.0463 -25.3048 -1838.4137 -1646.0139 -232.6369 7.3812 20.6029 13.4951 0 -1259.2632121 3.08E-9 6.996E-6 3.6522514,-12.3464699,8.6942184,-2.2331615,6.2186257,1.9702429 C01 [X(C12H13Cl1N2O3)] -0.0676101 -0.3647055 0.3957819 @ 0.000001931 -0.000002245 -0.000001048 0.000023993 -0.000025296 0.000013134 0.000006542 -0.000007753 0.000001495 -0.000002126 -0.000002591 -0.000000697 0.000005196 0.000004141 -0.000002380 0.000006037 0.000005556 -0.000001864 -0.000016645 0.000034521 -0.000012348 0.000003473 -0.000006287 -0.000003626 0.000008250 -0.000007316 0.000008873 -0.000027009 0.000003836 -0.000000482 0.000002954 0.000006028 0.000000931 -0.000006226 -0.000000379 -0.000002739 -0.000000070 0.000000446 -0.000004681 0.000002992 -0.000002162 -0.000004689 -0.000002525 0.000000318 -0.000001330 -0.000003710 -0.000000887 0.000002142 -0.000000791 -0.000000360 0.000003663 -0.000001400 0.000001662 -0.000000424 0.000000296 -0.000004389 0.000003338 0.000000317 0.000001507 0.000000429 -0.000000327 -0.000001452 -0.000000243 0.000000402 -0.000003005 0.000000330 -0.000000005 -0.000000391 0.000001753 -0.000000608 0.000000684 0.000002789 0.000000131 -0.000002074 0.000000153 0.000000669 -0.000000776 -0.000000146 -0.000000954 0.000000526 -0.000001800 -0.000000418 0.000000706 -0.000000853 0.000000441 0.000003491 0.000000794 -0.000000730 0.000001441 -0.000000028 -0.000000081 0.000002500 -0.000000447 255.59299999999985 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000214984 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59299999999985 0 1 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23198.inp" -scrdir="/scratch/" chk=000214984-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 000214984 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000044 0.119816 0.030502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.678762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.7037109847 214 496 214 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 31 31 31 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 0 255.59299999999985 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.830967 0.000000 8.975145 2.339576 0.000000 9.501294 4.594578 4.301613 0.000000 8.104890 2.283249 2.385128 2.334739 0.000000 10.351024 4.244526 2.777202 2.353924 2.371547 0.000000 6.142699 1.516691 3.576170 4.263669 2.358198 4.700582 0.000000 6.948355 2.416162 3.602028 2.801957 1.477259 3.738205 1.556811 0.000000 4.633547 2.479363 4.727582 5.383600 3.653212 5.999231 1.509359 2.595615 0.000000 8.012194 1.406248 1.251593 3.658818 1.401674 2.875606 2.376932 2.389202 3.603816 0.000000 9.320829 3.688502 3.054331 1.266133 1.443305 1.371381 3.737826 2.530695 4.992120 2.551787 0.000000 4.102747 3.618208 5.935650 6.410394 4.832118 7.200688 2.532828 3.656372 1.414910 4.819598 6.137754 0.000000 4.102638 3.012769 4.979930 5.768037 4.113331 6.287102 2.546085 3.218474 1.418073 3.992023 5.361055 2.443260 0.000000 2.790794 4.793915 7.109875 7.568530 6.068991 8.431691 3.837645 4.851281 2.459827 6.032296 7.354358 1.412889 2.831839 0.000000 2.792261 4.344780 6.321250 7.029847 5.507183 7.657909 3.842856 4.527530 2.457752 5.383669 6.713863 2.828077 1.409807 2.462625 0.000000 11.668344 5.717359 4.123612 2.898158 3.758027 1.473298 6.107198 5.006900 7.389450 4.346254 2.480843 8.575779 7.634873 9.795932 8.975938 0.000000 1.821046 5.061406 7.249855 7.815016 6.324642 8.606219 4.321684 5.180292 2.812502 6.241097 7.577245 2.424602 2.426672 1.407235 1.410095 9.949470 0.000000 12.062400 6.460269 4.760733 3.804136 4.631276 2.511054 6.956671 5.833737 8.077902 5.105855 3.455015 9.366236 8.062200 10.477614 9.319780 1.543720 10.433492 0.000000 6.608437 2.105162 4.005045 4.637228 2.887531 5.085325 1.105029 2.202918 2.160786 2.901518 4.158148 2.618405 3.453022 4.028490 4.615414 6.456041 4.818508 7.487745 0.000000 6.523366 3.010039 4.148762 2.995604 2.134505 4.138734 2.223776 1.104755 2.690881 3.012193 2.926371 3.828735 2.855944 4.789090 4.049088 5.302690 4.853986 5.878036 3.085529 0.000000 7.401385 3.310029 4.397007 2.636252 2.134177 4.068657 2.225477 1.100106 3.206904 3.233713 2.761189 3.941858 4.027468 5.155314 5.222850 5.172100 5.672265 6.155333 2.415950 1.786981 0.000000 4.959874 3.894583 6.143438 6.505737 5.003144 7.324102 2.741469 3.871728 2.180866 5.034584 6.263314 1.096458 3.439878 2.169165 3.924457 8.676707 3.416625 9.619772 2.363704 4.287449 3.923115 0.000000 4.959582 2.823402 4.371262 5.337480 3.687869 5.632758 2.761807 3.109382 2.182912 3.511550 4.834824 3.438316 1.095549 3.927133 2.167374 6.941166 3.418714 7.220455 3.820059 2.619695 4.082673 4.349213 0.000000 10.258229 3.848456 1.954348 3.242168 2.494216 1.030520 4.621041 3.966901 5.909194 2.444872 2.066666 7.140619 6.161037 8.366181 7.536999 2.184713 8.513713 2.958607 5.014521 4.426682 4.481430 7.289124 5.469947 0.000000 2.920690 5.717347 8.052878 8.423343 6.992149 9.363528 4.717616 5.742978 3.453676 6.974246 8.262038 2.186168 3.925181 1.093382 3.450285 10.720000 2.176626 11.465912 4.717256 5.743261 5.912237 2.508035 5.020417 9.313736 0.000000 2.919310 5.045544 6.795424 7.559475 6.119987 8.109349 4.727475 5.259600 3.452691 5.966386 7.239975 3.921555 2.183269 3.448959 1.093590 9.371555 2.177761 9.543896 5.588429 4.634955 6.020207 5.017866 2.506853 7.969906 4.346658 0.000000 11.760940 6.121679 4.856417 2.451180 3.960962 2.084983 6.248708 4.988277 7.516894 4.835292 2.538478 8.620968 7.837403 9.838441 9.154257 1.102835 10.052655 2.185496 6.538429 5.258586 4.935909 8.668016 7.229074 3.018190 10.718127 9.593226 0.000000 12.448788 6.177253 4.381039 3.767044 4.400635 2.103143 6.677443 5.724345 8.044284 4.794586 3.257300 9.186358 8.387169 10.462526 9.760694 1.106372 10.695186 2.188290 6.897058 6.162073 5.852463 9.199435 7.723632 2.488924 11.357752 10.199239 1.787206 0.000000 12.107919 6.366686 4.440893 4.524659 4.846279 2.790342 7.086579 6.146718 8.176252 5.019158 3.907903 9.510873 8.079852 10.601122 9.325991 2.201462 10.495401 1.105192 7.656837 6.205956 6.623544 9.811205 7.174001 2.842429 11.616896 9.495753 3.110700 2.561527 0.000000 11.449578 6.355352 4.950914 3.515618 4.484452 2.796125 6.721233 5.501005 7.700776 5.098329 3.354926 9.004778 7.558674 10.027916 8.741917 2.190493 9.888127 1.103795 7.365241 5.349562 5.851810 9.347623 6.694307 3.344074 11.032105 8.898291 2.521872 3.105451 1.791355 0.000000 13.100946 7.534145 5.800506 4.546471 5.644317 3.457626 7.988268 6.812804 9.127823 6.169142 4.379640 10.394337 9.128014 11.513405 10.374673 2.186161 11.481384 1.105423 8.475533 6.853169 7.037959 10.616296 8.292726 3.943401 12.489248 10.586681 2.536795 2.514782 1.789049 1.790527 0.000000 C12H13ClN2O3 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 0 255.59299999999985 AuxInfo=1/0/N:18,16,12,13,14,15,8,9,17,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s7;s2s3s5;s4s5s6;s9;s9;s12;s13;s6;s1s14s15;s16;s7;s8;s8;s12;s13;s6;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1114740 0.1262269 0.1246010 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= 9591 NPrTT= 48621 LenC2= 8024 LenP2D= 25899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.75D-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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.86034791216 -1258.56549890524 0.294849006922 -1259.10274520020 -0.537246294962 -1259.21393155036 -0.111186350159 -1259.24651291885 -0.032581368488 -1259.26191359967 -0.015400680819 -1259.26307024784 -0.001156648171 -1259.26311087224 -0.000040624395 -1259.26313899843 -0.000028126196 -1259.26315466336 -0.000015664933 -1259.26315400541 0.000000657951 -1259.26315494649 -0.000000941080 -1259.26315503557 -0.000000089080 -1259.26315508677 -0.000000051192 -1259.26315508917 -0.000000002400 -1259.26315508925 -0.000000000086 -1259.26315508930 -0.000000000048 -1259.26315508930 -0.000000000005 -1259.26315509 18 1.254249783026e+03 -5.649486279891e+03 1.790269630791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604948. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 3.53D+02 8.99D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 8.89D+01 1.93D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 4.57D-01 1.18D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 5.34D-04 3.46D-03. 71 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 1.08D-07 2.66D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 1.74D-11 3.43D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.85D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.229 -8.070 116.879 9.195 8.256 126.386 374.327 -28.524 218.145 28.029 7.540 256.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1790.900S 2017-11-24T16:11:55.000+01:00 -100.71553 -18.82398 -18.77679 -18.74416 -14.07005 -14.02875 -10.07131 -10.04210 -9.99937 -9.98570 -9.96956 -9.94644 -9.94015 -9.93916 -9.93894 -9.93882 -9.93803 -9.89256 -9.19454 -7.02033 -7.00661 -7.00615 -1.03984 -0.97234 -0.96322 -0.87962 -0.85101 -0.82842 -0.78640 -0.73735 -0.71020 -0.69937 -0.67442 -0.62662 -0.61183 -0.58572 -0.56930 -0.55574 -0.53737 -0.50592 -0.49704 -0.47324 -0.44902 -0.44572 -0.43705 -0.43222 -0.41005 -0.40503 -0.40317 -0.39891 -0.39500 -0.38833 -0.37541 -0.36816 -0.36465 -0.34818 -0.34438 -0.33729 -0.33526 -0.33128 -0.31231 -0.30406 -0.28077 -0.27329 -0.25949 -0.25803 -0.24648 -0.23667 -0.22955 -0.22186 -0.07519 -0.06856 -0.05355 -0.02677 0.00785 0.01676 0.06242 0.07039 0.07844 0.08223 0.09078 0.09785 0.10085 0.10263 0.10993 0.12078 0.12743 0.13344 0.13487 0.14651 0.15680 0.16530 0.16841 0.17222 0.17423 0.19180 0.19584 0.19991 0.20641 0.22842 0.23187 0.24027 0.24860 0.25473 0.26427 0.27008 0.27185 0.27393 0.28302 0.28432 0.28670 0.29672 0.31385 0.31716 0.31822 0.32680 0.32984 0.33935 0.34462 0.35263 0.37137 0.37299 0.37693 0.38142 0.38540 0.40182 0.40866 0.41116 0.41649 0.43732 0.44743 0.45921 0.46476 0.48135 0.48855 0.50660 0.50826 0.52776 0.54980 0.56975 0.58689 0.59595 0.61144 0.61642 0.63656 0.65068 0.66288 0.67906 0.68773 0.70692 0.70985 0.72507 0.75303 0.77414 0.78272 0.78998 0.80298 0.83596 0.85969 0.86897 0.87492 0.89439 0.90364 0.92701 0.93260 0.94134 0.94391 0.96272 0.97504 0.99657 1.01006 1.03061 1.04669 1.06021 1.06999 1.07928 1.10027 1.10258 1.12682 1.16188 1.18367 1.20214 1.21631 1.29880 1.31765 1.34299 1.41326 1.42634 1.43464 1.60708 1.69620 1.75986 5.86277 5.89400 5.89782 8.79245 22.26504 22.33733 22.38823 22.47151 22.51571 22.53526 22.54645 22.59066 22.61848 22.63046 22.67785 22.74952 31.45387 31.48708 41.48956 41.51895 41.55378 217.69375 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 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.042278 -0.243063 -0.258141 -0.291311 -0.287169 -0.397067 -0.245725 -0.389563 0.553019 0.280722 0.318002 -0.445224 -0.355062 -0.196155 -0.208320 -0.337856 -0.112138 -0.646325 0.256298 0.267915 0.275755 0.240099 0.249698 0.358608 0.260922 0.259858 0.251999 0.218731 0.213122 0.233302 0.217346 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 O O O N N C C C C C C C C C C C C -0.042278 -0.243063 -0.258141 -0.291311 -0.287169 -0.038459 0.010573 0.154107 0.553019 0.280722 0.318002 -0.205125 -0.105363 0.064766 0.051537 0.132874 -0.112138 0.017445 0.00000 -6.68670734e-02 -4.30701505e-02 5.36566648e-01 2.49229030e+02 -8.06979483e+00 1.16878988e+02 9.19519277e+00 8.25585181e+00 1.26386244e+02 -20.4557 -10.6793 -3.0335 -0.0017 -0.0017 0.0010 2.3147 16.8711 24.5965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6430 16.0162 24.5544 47.1275 74.4491 96.5676 117.8922 148.6432 177.2000 185.8216 214.0015 227.3877 242.0524 301.0263 313.2812 330.1555 372.4723 393.8429 407.5125 434.6153 473.7425 513.4962 589.1134 615.7789 640.3922 673.2645 680.4843 694.7407 708.9570 722.4393 747.6337 757.2479 798.8698 828.5510 830.0359 833.6503 892.0766 898.5907 950.2782 965.9578 977.2805 1001.7187 1006.5740 1055.8795 1062.5458 1074.2959 1091.8339 1114.8878 1153.4967 1164.1800 1186.5052 1190.2015 1202.3920 1221.2042 1253.8923 1287.9447 1292.9828 1298.3984 1324.4109 1353.6724 1357.0747 1387.7508 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