Gaussian 09 GINC-KIMIK2076 CBGUSER 000077635 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.0719999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-731.inp" -scrdir="/scratch/" chk=000077635.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077635 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 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 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 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 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 12 20 8 18 7 18 23 7 8 10 11 9 14 15 12 21 13 22 13 24 16 25 17 26 19 27 19 28 20 29 30 31 1.7211 1.7706 1.2402 1.2283 1.3977 1.4001 1.0163 1.3761 1.4943 1.3779 1.395 1.4539 1.395 1.3949 1.3948 1.086 1.3949 1.0801 1.3948 1.0871 1.3949 1.0798 1.395 1.0868 1.3948 1.0863 1.3949 1.086 1.5105 1.0861 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 7 7 8 5 5 6 3 3 6 8 8 14 6 6 12 7 7 13 1 1 10 11 11 12 9 9 16 9 9 17 14 14 19 15 15 19 4 4 5 16 16 17 2 2 2 18 18 30 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 23 23 8 10 10 6 11 11 6 9 9 14 15 15 12 21 21 13 22 22 10 13 13 12 24 24 16 25 25 17 26 26 19 27 27 19 28 28 5 20 20 17 29 29 18 30 31 30 31 31 128.0561 115.8584 116.0837 120.0761 122.6292 117.2947 122.3039 118.9979 118.6983 117.2931 120.2807 122.4262 120.0067 119.9986 119.9948 118.6681 123.5502 116.7334 120.0062 124.8325 115.1612 120.0273 119.969 120.0037 119.9946 119.2846 120.7208 119.9951 126.4117 112.5359 120.008 121.4557 118.5363 120.0084 120.1305 119.8107 119.9938 120.0215 119.9845 126.9624 120.4336 112.595 119.9999 120.0005 119.9969 107.7633 109.14 109.1879 111.7984 109.8757 109.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 23 23 7 7 23 23 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 8 8 15 15 8 8 14 14 6 6 21 21 7 7 22 22 1 1 10 10 9 9 25 25 9 9 26 26 14 14 27 27 15 15 28 28 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 7 7 7 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 6 11 6 11 4 20 4 20 5 11 5 11 3 9 3 9 12 21 12 21 13 22 13 22 14 15 14 15 16 25 16 25 17 26 17 26 1 13 1 13 12 24 12 24 11 24 11 24 19 27 19 27 19 28 19 28 17 29 17 29 16 29 16 29 2 30 31 2 30 31 179.9971 0.0121 0.5042 -179.4808 -1.1005 179.9944 178.3914 -0.5137 0.0218 -179.9931 -179.9995 -0.0144 34.987 -145.0205 -144.9928 34.9997 -0.0085 -167.9017 179.9708 12.0776 -179.9886 -0.1027 0.0258 179.9118 -179.9819 0.0053 0.0258 -179.987 179.9854 12.6577 -0.0019 -167.3296 -179.9699 -0.0306 0.0174 179.9567 179.9463 0.0199 -11.3401 168.7335 -0.0147 179.979 -179.9112 0.0825 -179.9349 0.0715 -0.0085 179.9979 -0.0153 -177.4288 168.9653 -8.4483 -0.0158 179.8451 -179.9568 -0.096 0.0169 -179.379 177.4388 -1.9571 -0.0014 179.3945 -179.8623 -0.4664 -88.8351 151.2357 30.033 90.1503 -29.7789 -150.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 11325 NPrTT= 57067 LenC2= 9656 LenP2D= 30745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00564 0.01124 0.01596 0.01702 0.01888 0.01927 0.01969 0.02089 0.02133 0.02151 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02166 0.02185 0.02203 0.02243 0.02287 0.02776 0.03853 0.04136 0.05553 0.06722 0.07347 0.14190 0.15611 0.15828 0.15922 0.15981 0.15995 0.16000 0.16007 0.16047 0.16093 0.16493 0.21901 0.21995 0.22202 0.22577 0.22902 0.23344 0.23460 0.23819 0.24153 0.24536 0.24997 0.25164 0.26461 0.28183 0.30770 0.31519 0.32319 0.34373 0.34583 0.35056 0.35122 0.35179 0.35239 0.35270 0.35276 0.35614 0.35979 0.36172 0.38752 0.41881 0.42202 0.42669 0.44171 0.44846 0.45656 0.45810 0.46369 0.46437 0.46465 0.46604 0.46917 0.48090 0.50512 0.52699 0.56978 0.84695 0.88357 0.93367 RFO step: Lambda=-5.41643120D-08. 1 2 3 0.00118169 0.00000230 0.00000000 0.00000176 0.00000012 0.00000012 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 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 3.44372 3.55977 2.42532 2.40164 2.67551 2.61036 1.97435 2.73041 2.82386 2.69055 2.68954 2.83413 2.68774 2.68656 2.64499 2.06398 2.65878 2.06184 2.66271 2.06733 2.66742 2.06888 2.66169 2.06877 2.67248 2.06962 2.67615 2.06954 2.89380 2.07040 2.07900 2.07880 2.21851 1.98418 2.07996 2.12331 2.07231 2.08676 2.07808 2.12338 2.08171 2.09968 2.06394 2.11952 2.14419 2.05429 2.08138 2.10133 2.08767 2.09378 2.10841 2.07400 2.10074 2.08170 2.08511 2.11637 2.08415 2.09544 2.10347 2.09739 2.09640 2.08861 2.10160 2.06907 2.11250 2.09744 2.08981 2.09593 2.09505 2.09297 2.09515 2.20184 2.01994 2.06140 2.09299 2.09461 2.09554 2.03325 1.85626 1.85809 1.89985 1.89978 1.91418 3.01321 -0.13503 -0.16408 2.97087 -0.01218 3.12637 -3.11633 0.02221 -0.03448 3.11359 3.06370 -0.07141 0.33299 -2.79871 -2.76484 0.38665 0.04391 -3.06686 -3.14017 0.03225 -3.08552 0.04702 0.04942 -3.10124 -2.49966 0.55358 0.63223 -2.59771 3.06801 -0.03099 0.01608 -3.08293 -3.09016 0.04641 -0.03363 3.10294 -3.13185 0.00712 -0.02119 3.11778 0.00146 3.12553 -3.13093 -0.00686 3.10850 -0.01549 -0.03047 3.12873 0.01064 -3.12483 3.10983 -0.02564 0.02439 -3.12419 -3.11205 0.02255 -0.02013 3.13218 3.11532 -0.01556 0.00263 3.13350 -3.13197 -0.00109 -3.14083 1.04482 -1.04094 0.00350 -2.09404 2.10338 0.00002 0.00000 0.00001 0.00006 0.00002 -0.00003 0.00003 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0.00009 0.00034 -0.00007 -0.00014 -0.00001 -0.00008 -0.00016 -0.00035 0.00000 -0.00019 -0.00003 0.00003 -0.00028 -0.00022 0.00007 0.00007 0.00001 0.00001 -0.00006 -0.00007 0.00000 -0.00001 0.00014 0.00010 0.00020 0.00017 0.00003 -0.00002 0.00022 0.00017 -0.00012 -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00167 -0.00184 -0.00181 -0.00231 -0.00248 -0.00245 0.00004 0.00001 0.00001 0.00008 0.00006 -0.00004 0.00009 0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00005 0.00010 -0.00005 -0.00007 0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00002 -0.00012 0.00005 -0.00007 0.00002 0.00016 -0.00004 0.00063 0.00053 -0.00001 -0.00011 0.00022 0.00020 0.00090 0.00088 -0.00027 -0.00017 -0.00024 -0.00014 -0.00006 -0.00026 -0.00009 -0.00029 0.00018 0.00017 0.00021 0.00020 0.00015 -0.00003 0.00004 -0.00013 0.00014 0.00015 0.00034 0.00035 -0.00003 0.00015 -0.00004 0.00014 0.00000 -0.00002 0.00002 -0.00001 -0.00007 -0.00012 -0.00006 -0.00011 0.00002 0.00011 0.00020 0.00029 -0.00003 -0.00012 0.00002 -0.00007 0.00007 0.00006 -0.00011 -0.00011 -0.00002 -0.00003 0.00000 0.00000 -0.00007 -0.00003 -0.00006 -0.00002 0.00005 0.00000 0.00005 0.00001 -0.00229 -0.00228 -0.00234 -0.00227 -0.00227 -0.00232 0.00003 0.00005 0.00001 0.00003 0.00002 -0.00006 0.00007 0.00007 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00003 0.00008 0.00014 -0.00006 -0.00010 0.00002 0.00002 -0.00004 -0.00007 0.00010 -0.00002 0.00001 0.00003 -0.00004 0.00008 -0.00006 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00011 -0.00006 -0.00005 0.00000 -0.00002 0.00002 -0.00013 0.00020 -0.00022 0.00000 0.00023 -0.00009 0.00105 0.00110 -0.00001 0.00005 0.00008 0.00077 0.00118 0.00188 -0.00015 -0.00021 -0.00006 -0.00012 0.00009 0.00014 0.00000 0.00005 0.00011 0.00003 0.00020 0.00012 -0.00002 -0.00038 0.00004 -0.00032 0.00011 0.00018 0.00006 0.00013 0.00005 0.00022 -0.00003 0.00014 -0.00006 -0.00010 0.00002 -0.00002 0.00007 -0.00002 0.00014 0.00006 0.00005 0.00009 0.00042 0.00046 -0.00015 -0.00019 -0.00006 -0.00010 0.00005 0.00005 -0.00012 -0.00012 -0.00004 -0.00003 0.00001 0.00001 -0.00006 -0.00002 -0.00007 -0.00003 0.00006 0.00001 0.00005 0.00001 -0.00395 -0.00412 -0.00415 -0.00458 -0.00474 -0.00477 3.44375 3.55982 2.42532 2.40166 2.67553 2.61030 1.97441 2.73049 2.82384 2.69054 2.68953 2.83415 2.68773 2.68661 2.64498 2.06398 2.65880 2.06184 2.66270 2.06733 2.66741 2.06890 2.66167 2.06877 2.67248 2.06962 2.67616 2.06954 2.89373 2.07040 2.07897 2.07887 2.21864 1.98412 2.07986 2.12333 2.07233 2.08672 2.07801 2.12348 2.08168 2.09969 2.06398 2.11947 2.14427 2.05423 2.08136 2.10131 2.08769 2.09378 2.10840 2.07398 2.10077 2.08171 2.08511 2.11637 2.08417 2.09543 2.10345 2.09740 2.09640 2.08860 2.10161 2.06902 2.11254 2.09744 2.08983 2.09589 2.09505 2.09298 2.09513 2.20195 2.01989 2.06135 2.09299 2.09459 2.09556 2.03312 1.85646 1.85787 1.89985 1.90002 1.91410 3.01426 -0.13392 -0.16409 2.97092 -0.01210 3.12714 -3.11515 0.02409 -0.03464 3.11338 3.06363 -0.07153 0.33307 -2.79857 -2.76485 0.38670 0.04402 -3.06683 -3.13997 0.03237 -3.08553 0.04663 0.04946 -3.10156 -2.49956 0.55376 0.63228 -2.59758 3.06806 -0.03078 0.01605 -3.08278 -3.09022 0.04631 -0.03361 3.10292 -3.13179 0.00710 -0.02105 3.11784 0.00152 3.12562 -3.13051 -0.00640 3.10835 -0.01568 -0.03053 3.12863 0.01068 -3.12478 3.10971 -0.02575 0.02436 -3.12422 -3.11204 0.02256 -0.02019 3.13216 3.11525 -0.01559 0.00268 3.13351 -3.13192 -0.00108 3.13840 1.04069 -1.04509 -0.00108 -2.09879 2.09861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.008047 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029836e-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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 12 20 8 18 7 18 23 7 8 10 11 9 14 15 12 21 13 22 13 24 16 25 17 26 19 27 19 28 20 29 30 31 1.8223 1.8837 1.2834 1.2709 1.4158 1.3813 1.0448 1.4449 1.4943 1.4238 1.4232 1.4998 1.4223 1.4217 1.3997 1.0922 1.407 1.0911 1.409 1.094 1.4115 1.0948 1.4085 1.0947 1.4142 1.0952 1.4162 1.0952 1.5313 1.0956 1.1002 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 18 7 7 8 5 5 6 3 3 6 8 8 14 6 6 12 7 7 13 1 1 10 11 11 12 9 9 16 9 9 17 14 14 19 15 15 19 4 4 5 16 16 17 2 2 2 18 18 30 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 23 23 8 10 10 6 11 11 6 9 9 14 15 15 12 21 21 13 22 22 10 13 13 12 24 24 16 25 25 17 26 26 19 27 27 19 28 28 5 20 20 17 29 29 18 30 31 30 31 31 127.111 113.6853 119.1731 121.6564 118.7347 119.5625 119.0653 121.6607 119.273 120.303 118.2552 121.4394 122.8529 117.7024 119.2541 120.3971 119.6145 119.9648 120.8031 118.8315 120.3633 119.2728 119.468 121.259 119.4127 120.0599 120.5197 120.1717 120.115 119.6686 120.413 118.5492 121.0371 120.1743 119.7371 120.0877 120.0374 119.9182 120.0431 126.1561 115.7342 118.1095 119.9195 120.0122 120.0654 116.4967 106.356 106.4607 108.8535 108.8497 109.6746 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 18 18 23 23 7 7 23 23 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 8 8 15 15 8 8 14 14 6 6 21 21 7 7 22 22 1 1 10 10 9 9 25 25 9 9 26 26 14 14 27 27 15 15 28 28 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 7 7 7 7 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 6 11 6 11 4 20 4 20 5 11 5 11 3 9 3 9 12 21 12 21 13 22 13 22 14 15 14 15 16 25 16 25 17 26 17 26 1 13 1 13 12 24 12 24 11 24 11 24 19 27 19 27 19 28 19 28 17 29 17 29 16 29 16 29 2 30 31 2 30 172.6443 -7.7364 -9.401 170.2183 -0.6977 179.1275 -178.5526 1.2727 -1.9758 178.3957 175.5369 -4.0917 19.0787 -160.3542 -158.4138 22.1533 2.5158 -175.7182 -179.9183 1.8477 -176.787 2.6938 2.8315 -177.6877 -143.2202 31.7178 36.224 -148.838 175.7839 -1.7758 0.921 -176.6387 -177.0533 2.6589 -1.9269 177.7853 -179.442 0.4078 -1.2141 178.6357 0.0839 179.0799 -179.389 -0.3929 178.1038 -0.8875 -1.7457 179.263 0.6095 -179.0396 178.1802 -1.4689 1.3977 -179.0029 -178.3073 1.2921 -1.1531 179.4606 178.4947 -0.8915 0.1504 179.5364 -179.4485 -0.0626 180.0438 59.8635 -59.6417 0.2004 -119.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.922385 0.000000 6.166707 5.053800 0.000000 6.821080 3.322160 4.990665 0.000000 5.908425 3.350597 2.675627 2.353115 0.000000 3.974194 5.527388 2.338865 4.369547 2.429661 0.000000 4.510846 4.595845 2.838822 3.002703 1.397747 1.376123 0.000000 5.152579 5.518814 1.240151 5.172540 2.874116 1.494270 2.487486 0.000000 5.465567 6.463871 2.338862 6.480492 4.201697 2.583930 3.755217 1.453935 0.000000 2.703743 6.795903 3.490894 5.331740 3.701121 1.377867 2.415989 2.453498 2.997801 0.000000 3.999774 5.237686 4.202701 2.829358 2.406264 2.383967 1.394975 3.760971 4.915912 2.789648 0.000000 1.721067 7.245421 4.667841 5.236040 4.187382 2.384972 2.789779 3.738523 4.364817 1.394836 2.415881 0.000000 2.702962 6.566667 4.952550 4.147939 3.685187 2.753345 2.416141 4.247327 5.161575 2.415973 1.394858 1.394837 0.000000 4.756935 7.279018 3.592300 7.051203 4.956438 2.953281 4.203427 2.467469 1.394953 2.781424 5.085765 3.991730 4.999854 0.000000 6.799012 6.882025 2.780071 7.403862 5.067021 3.849090 4.903854 2.467331 1.394911 4.359462 6.164630 5.741049 6.516075 2.416029 0.000000 5.633851 8.352557 4.753564 8.382209 6.284721 4.348072 5.584057 3.746487 2.416061 4.062565 6.434306 5.169633 6.258853 1.394942 2.789666 0.000000 7.439070 8.008840 4.173905 8.680925 6.372291 5.000005 6.128699 3.746503 2.416193 5.270109 7.316976 6.614512 7.525587 2.789924 1.394956 2.415977 0.000000 6.847668 2.654925 3.929542 1.228339 1.400066 3.756329 2.515258 4.265058 5.572180 4.929562 2.939402 5.158825 4.334021 6.308799 6.368195 7.619453 7.668672 0.000000 6.935069 8.680007 4.985491 9.114799 6.893254 5.200430 6.413040 4.243840 2.789905 5.150044 7.432079 6.374425 7.415532 2.416110 2.416020 1.394823 1.394909 8.219420 0.000000 8.250095 1.770593 4.286476 2.381225 2.422188 4.826101 3.781957 4.928343 6.144634 6.122699 4.423624 6.538464 5.813149 7.076357 6.654247 8.301420 7.944619 1.510531 8.685262 0.000000 2.803534 7.657598 3.790302 6.370996 4.597514 2.175262 3.407656 2.706474 2.805932 1.085965 3.862661 2.118413 3.370228 2.376873 4.067434 3.478112 4.795126 5.892823 4.557312 6.994972 0.000000 4.798700 5.020177 4.956134 2.145697 2.710401 3.395112 2.198583 4.679240 5.887788 3.866972 1.080098 3.359552 2.096029 6.108062 7.084971 7.448584 8.268595 2.690109 8.426783 4.190315 4.937636 0.000000 6.428545 3.276835 1.957436 3.205043 1.016283 2.588394 2.055634 2.453856 3.709004 3.962572 3.300466 4.729548 4.468201 4.680286 4.353099 5.936744 5.682371 2.060154 6.358984 2.474654 4.695393 3.714829 0.000000 2.864490 7.218969 6.016870 4.530174 4.551759 3.840424 3.396462 5.334463 6.223276 3.405974 2.147326 2.162583 1.087144 5.971408 7.587999 7.171873 8.564825 4.969873 8.383533 6.479139 4.267334 2.386036 5.413908 0.000000 3.883055 7.261395 4.029299 6.692896 4.823434 2.709351 3.863186 2.799915 2.213582 2.223969 4.493859 3.196642 4.224096 1.079772 3.425437 2.065508 3.851549 6.113877 3.331682 7.063450 1.990870 5.510136 4.767303 5.120814 0.000000 7.508275 6.565038 2.507513 7.307103 4.976397 4.200537 5.074390 2.709388 2.170010 4.940335 6.420841 6.315353 6.949442 3.410471 1.086753 3.876164 2.139005 6.185874 3.390789 6.259719 4.760557 7.261920 4.126227 8.036084 4.355120 0.000000 5.520644 9.074715 5.710037 8.962562 6.999702 4.972765 6.175561 4.620826 3.401039 4.452238 6.849192 5.347825 6.491822 2.155737 3.875373 1.086298 3.398792 8.302417 2.152228 9.083310 3.835598 7.854309 6.760212 7.300784 2.359091 4.961775 0.000000 8.502389 8.525078 4.836472 9.462617 7.145317 5.962190 7.036533 4.619651 3.400481 6.307769 8.277620 7.667748 8.553401 3.875960 2.154378 3.400043 1.086038 8.391092 2.153942 8.508479 5.827634 9.201495 6.366889 9.604295 4.935952 2.457530 4.295043 0.000000 7.709083 9.619158 6.050660 10.160460 7.957568 6.259583 7.472806 5.329869 3.875939 6.129658 8.457315 7.297822 8.380649 3.400278 3.400209 2.154058 2.154098 9.270249 1.086067 9.708462 5.479645 9.452216 7.416463 9.315417 4.209411 4.283632 2.478112 2.480668 0.000000 8.405205 2.366409 3.675467 3.237664 2.539276 4.723575 3.914243 4.533995 5.717039 6.076540 4.809850 6.688484 6.151574 6.803587 6.052689 7.990075 7.361198 2.168802 8.233476 1.093355 6.830836 4.778159 2.196186 6.929840 6.948022 5.522246 8.858871 7.839962 9.253183 0.000000 8.947089 2.367073 5.213950 2.562364 3.303021 5.715841 4.584506 5.905231 7.172920 6.966117 5.021844 7.261284 6.408829 8.108698 7.679604 9.358118 8.988823 2.144807 9.751791 1.093381 7.864810 4.598919 3.471127 6.957414 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7.524517 8.639229 5.075646 8.606276 6.601623 4.333539 2.506485 5.490444 0.000000 4.542229 6.935160 3.953270 6.704930 4.892912 2.889195 4.052068 2.802912 2.187247 2.691293 4.763155 3.700043 4.625144 1.094804 3.448181 2.172758 3.924437 6.108678 3.438441 7.117057 2.395909 5.735218 4.788603 5.536939 0.000000 7.206790 5.597993 2.556267 7.520204 5.156978 4.055198 5.119977 2.667844 2.169616 4.687717 6.420965 6.062072 6.822636 3.437803 1.094748 3.920921 2.184586 6.411327 3.445875 6.748852 4.342675 7.272295 4.319440 7.900695 4.342939 0.000000 6.117786 8.860573 5.730089 9.162689 7.243142 5.218724 6.494655 4.735415 3.446938 4.850788 7.230761 5.826159 6.946731 2.173819 3.921614 1.095194 3.443385 8.486451 2.179998 9.346477 4.117479 8.222929 6.955988 7.781374 2.496803 5.015738 0.000000 8.287660 7.887584 4.893763 9.798579 7.446296 5.957096 7.226398 4.672863 3.447304 6.190906 8.430406 7.554513 8.577419 3.925321 2.173009 3.442836 1.095152 8.731404 2.181238 9.097205 5.483226 9.376945 6.665229 9.616297 5.019546 2.519288 4.348935 0.000000 7.834328 9.263173 6.091222 10.472420 8.268068 6.392190 7.757247 5.429765 3.932841 6.251029 8.749577 7.458164 8.624080 3.441276 3.439125 2.179530 2.181855 9.574340 1.095608 10.180802 5.393454 9.759224 7.699418 9.564225 4.341449 4.353470 2.511312 2.513337 0.000000 8.964386 2.434353 5.019682 2.672992 3.205633 5.630619 4.485182 5.822540 7.253702 6.886934 4.990162 7.187997 6.375473 8.187012 7.860558 9.502339 9.225766 2.155033 9.972233 1.100161 7.774303 4.520264 3.394456 6.961975 8.015836 7.391504 10.272346 9.819453 11.038810 0.000000 9.034062 2.435772 4.997095 2.671391 3.208700 5.587385 4.494640 5.710124 7.015062 6.881842 5.062361 7.235440 6.455109 7.745290 7.736031 9.010436 9.008614 2.154904 9.586443 1.100052 7.758880 4.631293 3.410235 7.073753 7.477330 7.442845 9.673640 9.677445 10.616960 1.798718 0.000000 0.2925393 0.2015912 0.1238763 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= 224 224 224 224 224 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 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= 57067 LenC2= 9618 LenP2D= 30391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.62D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1701.97932027543 -1701.89551145608 0.083808819348 -1702.16355532446 -0.268043868381 -1702.22625009567 -0.062694771214 -1702.31277999825 -0.086529902576 -1702.31590389106 -0.003123892812 -1702.31754371309 -0.001639822025 -1702.31776771521 -0.000224002119 -1702.31780158777 -0.000033872559 -1702.31818205754 -0.000380469772 -1702.31818497409 -0.000002916557 -1702.31818380821 0.000001165886 -1702.31818602428 -0.000002216075 -1702.31818607764 -0.000000053351 -1702.31818607962 -0.000000001986 -1702.31818607999 -0.000000000371 -1702.31818608004 -0.000000000050 -1702.31818607999 0.000000000050 -1702.31818608 18 1.697597508465e+03 -7.351824434537e+03 2.280994344277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73114124e+00 3.17674181e-01 -8.98376586e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 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 -0.022504572 -0.041341896 0.001389805 -0.002334036 0.025187581 0.039601424 0.022062545 0.048987724 -0.028505607 0.032497711 -0.037279700 0.010225114 0.009679925 0.008041518 0.004577305 -0.046119620 0.031957048 -0.004021023 0.044065276 0.004929195 0.006224374 0.005353661 -0.026998747 0.008081187 0.005168940 -0.014210727 0.001024493 0.000211429 -0.038622312 -0.010689436 0.008541284 -0.026032093 0.005124466 0.013111788 0.023523073 -0.000819599 0.003575242 -0.004510369 0.003565493 -0.019300839 -0.003202313 0.029755504 -0.008018425 0.015332351 -0.008299979 -0.007228054 -0.002781239 0.004121503 -0.001565268 0.009358478 -0.004185042 -0.030639404 0.021095036 -0.012787803 -0.014678847 -0.000734341 0.003197683 0.000897405 -0.008687758 -0.034199525 -0.002877157 0.004304646 0.000776634 0.006594881 0.010066871 -0.000364167 -0.004736446 0.004535735 -0.008204539 0.001696567 -0.004660583 0.000861095 0.010683664 -0.003615095 -0.004529055 0.007009143 0.000109537 -0.003459386 -0.002309326 -0.004587734 0.003133257 -0.002665762 0.005495981 -0.001207258 -0.006368416 0.001095184 0.002194277 -0.003189573 0.004602773 -0.003021764 0.003386283 -0.001357825 0.000440572 0.048987724 0.016644221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1702.36408625049 -1702.36409332466 -0.000007074178 -1702.36414797310 -0.000054648441 -1702.36414901217 -0.000001039068 -1702.36414771266 0.000001299511 -1702.36415057418 -0.000002861518 -1702.36415066379 -0.000000089613 -1702.36415066451 -0.000000000719 -1702.36415066475 -0.000000000243 -1702.36415066482 -0.000000000068 -1702.36415066478 0.000000000040 -1702.36415066 11 1.695960799151e+03 -7.301694267239e+03 2.256988286861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714810 -100.702220 -18.776182 -18.763122 -14.053995 -10.031385 -10.013229 -9.986955 -9.981980 -9.973349 -9.952058 -9.942885 -9.941710 -9.939567 -9.932994 -9.931415 -9.928886 -9.928499 -9.927947 -9.927468 -9.193789 -9.180861 -7.019625 -7.006723 -7.005767 -7.005450 -6.993177 -6.992437 -0.976603 -0.969447 -0.882463 -0.825616 -0.800502 -0.786545 -0.771959 -0.729512 -0.704246 -0.697298 -0.695438 -0.654550 -0.619493 -0.600872 -0.578148 -0.566488 -0.538862 -0.530897 -0.496100 -0.483373 -0.458533 -0.448040 -0.444447 -0.440659 -0.430053 -0.424052 -0.411414 -0.407200 -0.396927 -0.392596 -0.388725 -0.379164 -0.367494 -0.364167 -0.360183 -0.355856 -0.349592 -0.338465 -0.329728 -0.320926 -0.311273 -0.281250 -0.276449 -0.274759 -0.262260 -0.260108 -0.252090 -0.249103 -0.233652 -0.222988 -0.217702 -0.124997 -0.075101 -0.070610 -0.057987 -0.039129 -0.026451 -0.024462 -0.013898 0.068301 0.074785 0.083775 0.094118 0.105185 0.112212 0.119316 0.123711 0.130036 0.135711 0.139768 0.146630 0.152147 0.158960 0.171313 0.174757 0.180394 0.191502 0.197364 0.201502 0.210573 0.227620 0.233161 0.242710 0.250513 0.253280 0.257311 0.261615 0.269211 0.272061 0.277984 0.283312 0.294180 0.304734 0.314362 0.322117 0.326338 0.328514 0.336369 0.339610 0.344116 0.355276 0.361658 0.364117 0.367690 0.371563 0.377600 0.379220 0.385804 0.387045 0.399481 0.401519 0.411408 0.419221 0.421661 0.439497 0.447170 0.460850 0.468388 0.473645 0.482047 0.494316 0.496311 0.502839 0.530488 0.537909 0.558521 0.575654 0.583304 0.595961 0.599857 0.608512 0.611418 0.614486 0.622141 0.633669 0.646324 0.653537 0.669971 0.685562 0.694548 0.703039 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-0.00095 -0.00242 -0.01297 0.00895 0.01016 0.00606 0.00487 -0.00152 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97469 1.01016 1.08899 0.92884 1.79793 1.78711 1.80243 0.22763 0.22850 0.22785 0.86254 0.72452 0.91371 0.86742 0.66259 0.97668 0.74384 1.22402 0.97435 1.01153 1.08673 0.92547 1.79339 1.79122 1.80254 0.22816 0.22863 0.22776 0.80258 0.77149 0.91609 0.77863 0.77561 0.96764 1.13252 0.85918 0.96822 0.89679 1.25416 1.12087 0.99536 0.39911 0.28487 0.36496 1.13254 0.85917 0.97454 0.86691 1.17230 1.16591 1.03396 0.33831 0.32652 0.38174 1.15914 0.83107 0.82551 0.74945 0.99589 1.01342 1.11413 0.11022 0.20776 0.44207 1.17430 0.81383 0.74420 0.49138 0.89751 0.90410 0.81684 -0.14422 -0.09384 0.24900 1.17439 0.81391 0.76140 0.36832 0.90704 0.86250 0.79397 -0.10825 -0.06839 0.19050 1.17460 0.81365 0.78707 0.40177 0.91414 0.86597 0.69383 0.03508 0.05871 0.18461 1.17435 0.81388 0.75287 0.45079 0.88874 0.86466 0.85426 -0.09165 0.01685 -0.01898 1.17436 0.81389 0.75169 0.56996 0.95910 0.90106 0.76070 0.20913 -0.05661 0.21406 1.17434 0.81401 0.75266 0.56596 0.97630 0.89074 0.76002 0.17322 -0.00325 0.23188 1.17446 0.81396 0.74346 0.68031 0.90350 0.80590 0.83706 -0.01100 -0.04203 0.25284 1.17440 0.81401 0.75573 0.55348 0.90508 0.95486 0.74741 -0.02969 0.13394 0.21732 1.17440 0.81397 0.75460 0.56194 0.91984 0.83922 0.84691 0.09083 0.21600 0.14941 1.17441 0.81400 0.75591 0.56468 0.91778 0.83324 0.85093 0.05161 0.17281 0.22472 1.17441 0.81413 0.75536 0.52788 0.90626 0.84304 0.85704 0.01982 0.14946 0.18547 1.17441 0.81413 0.75535 0.53470 0.91596 0.84829 0.84176 0.05091 0.17435 0.11889 1.17454 0.81417 0.79403 0.23422 0.84667 0.89475 0.74054 0.12661 -0.02892 0.15606 1.17445 0.81413 0.75896 0.54036 0.93431 0.82780 0.83047 0.14721 0.10110 0.09722 1.17444 0.81402 0.73166 0.84281 0.85006 0.77697 0.97927 0.16683 0.09013 0.25699 0.51041 0.18991 0.50227 0.17815 0.45452 0.14281 0.51031 0.22738 0.51525 0.21279 0.51125 0.21795 0.51487 0.24816 0.51487 0.24850 0.51496 0.24792 0.50409 0.20113 0.50415 0.20004 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 Cl O O 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 -0.049446 -0.049682 -0.276030 -0.251896 -0.448663 0.146905 0.304613 0.070576 0.294221 -0.297336 -0.335887 -0.158451 -0.226550 -0.367124 -0.360100 -0.232861 -0.228739 0.247335 -0.226001 -0.683180 0.299682 0.319582 0.402667 0.262317 0.271957 0.270791 0.236963 0.236627 0.237122 0.294782 0.295806 0.00000 -1.13812035e+00 -5.93077945e-02 2.64287903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8928 -0.1507 0.6718 2.9736 -115.2511 -137.6381 -128.3523 -2.9992 -3.6179 -1.9724 11.8294 -10.5576 -1.2718 -2.9992 -3.6179 -1.9724 -141.2418 -10.9011 39.1602 0.1900 55.0691 16.3975 -15.5934 4.8601 14.3933 18.4059 -5596.0408 -4496.8779 -369.7069 -236.1608 19.1920 -450.8380 -29.9117 166.9242 -26.9819 -1572.2839 -1015.7559 -791.4714 -35.9374 106.0122 -69.9667 0 -1702.3641507 5.719E-9 1.871E-5 8.7948725,-7.8493505,-0.945522,-2.2298593,-2.6898525,-1.4663975 C01 [X(C15H11Cl2N1O2)] -1.1381203 -0.0593078 0.2642879 @ -0.000013049 -0.000019273 -0.000004015 -0.000014340 -0.000017571 0.000001694 0.000006312 0.000012206 0.000000622 0.000055206 -0.000030811 -0.000007104 0.000062005 0.000003253 0.000034762 -0.000005727 -0.000002827 -0.000016237 0.000012483 -0.000018895 -0.000004217 -0.000017426 0.000002801 -0.000007893 0.000027704 -0.000031053 0.000034613 -0.000007558 0.000007491 -0.000003792 -0.000003379 -0.000003971 0.000027915 0.000016326 0.000024855 0.000006632 -0.000016606 -0.000006266 -0.000006501 -0.000008190 0.000014029 -0.000024159 -0.000032749 0.000017222 -0.000011395 0.000006864 -0.000002191 0.000003810 0.000020748 0.000005132 -0.000008021 -0.000077532 0.000055484 -0.000006812 -0.000005603 0.000001075 -0.000000395 -0.000008283 -0.000039390 -0.000007831 0.000002309 -0.000006356 -0.000001480 -0.000003087 -0.000001317 -0.000014799 -0.000020195 0.000014744 -0.000016466 -0.000002082 -0.000000730 0.000010264 -0.000000296 0.000003356 0.000012360 0.000007349 -0.000000419 0.000001070 -0.000003742 0.000005348 -0.000001000 -0.000000867 0.000000821 0.000001316 0.000000395 0.000001178 0.000000509 0.000015793 -0.000000400 0.000004840 0.000007218 0.000012471 0.000001711 297.0719999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000077635 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1885.inp" -scrdir="/scratch/" chk=000077635-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 000077635 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 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 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 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| 0.000123 0.000041 0.171416 0.029398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.514064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.3810304538 238 548 238 79 79 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 0 297.0719999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.009480 0.000000 6.436513 3.503177 0.000000 6.966647 4.069437 4.995508 0.000000 6.063424 3.058533 2.643455 2.365328 0.000000 4.123866 5.043785 2.411547 4.411273 2.465728 0.000000 4.649679 4.427754 2.928440 2.987209 1.415820 1.444874 0.000000 5.302357 4.607644 1.283422 5.212471 2.917467 1.494322 2.566507 0.000000 5.529940 5.802749 2.391416 6.634743 4.379432 2.611550 3.914694 1.499759 0.000000 2.788260 6.459185 3.661137 5.370836 3.755949 1.423779 2.468362 2.521812 3.018339 0.000000 4.109165 5.507073 4.341759 2.863670 2.479016 2.474736 1.423242 3.856457 5.065800 2.826693 0.000000 1.822340 7.205347 4.839253 5.277761 4.242353 2.450084 2.827779 3.810245 4.405498 1.399669 2.431491 0.000000 2.798693 6.816315 5.128476 4.202412 3.762307 2.851361 2.460905 4.345419 5.269126 2.447705 1.406968 1.409045 0.000000 5.154469 6.855251 3.627316 7.197295 5.149312 3.146814 4.458250 2.566422 1.422290 3.098170 5.370782 4.322565 5.321666 0.000000 6.665825 6.135390 2.846859 7.652245 5.307020 3.821052 5.056188 2.500561 1.421668 4.248868 6.285856 5.646240 6.536875 2.453632 0.000000 6.013786 8.006592 4.781323 8.591536 6.528053 4.538156 5.868858 3.849410 2.456293 4.341806 6.752713 5.495244 6.599955 1.411537 2.826605 0.000000 7.337349 7.406921 4.223252 8.976254 6.653738 5.024732 6.332038 3.805251 2.456098 5.216534 7.495927 6.577339 7.605679 2.830169 1.408508 2.450181 0.000000 7.000582 2.909889 3.867135 1.270893 1.381345 3.778558 2.504533 4.281014 5.724710 4.968507 3.002373 5.206992 4.407933 6.444715 6.621799 7.817443 7.965625 0.000000 7.050674 8.255723 5.024607 9.395115 7.179632 5.317206 6.676370 4.334375 2.837237 5.256397 7.699026 6.514705 7.635040 2.449317 2.446698 1.414213 1.416160 8.493805 0.000000 8.461850 1.883749 4.298429 2.377013 2.499276 4.942471 3.859195 5.065713 6.451216 6.255084 4.523583 6.651286 5.925554 7.310497 7.121862 8.609425 8.454275 1.531335 9.123898 0.000000 2.908443 7.106970 3.955450 6.415178 4.638543 2.181050 3.460024 2.723619 2.664772 1.092211 3.918393 2.163125 3.433338 2.570686 3.758870 3.605884 4.519080 5.923176 4.457319 7.120836 0.000000 4.971335 5.489503 5.018167 2.116884 2.704531 3.458809 2.171122 4.732695 6.023883 3.917752 1.091079 3.424726 2.173005 6.364939 7.212679 7.756032 8.461445 2.683995 8.701412 4.180853 5.009453 0.000000 6.535660 2.492430 1.777867 3.275458 1.044779 2.562193 2.069916 2.436695 3.863290 3.970664 3.367047 4.745305 4.523950 4.831306 4.588376 6.139991 5.953128 2.099203 6.618870 2.648781 4.671117 3.722874 0.000000 2.932765 7.674498 6.204329 4.617967 4.647239 3.945312 3.450839 5.439296 6.331945 3.437394 2.172177 2.178953 1.093985 6.297121 7.604303 7.524517 8.639229 5.075646 8.606276 6.601622 4.333540 2.506485 5.490443 0.000000 4.542229 6.935160 3.953270 6.704930 4.892912 2.889194 4.052068 2.802912 2.187246 2.691293 4.763154 3.700043 4.625144 1.094804 3.448180 2.172758 3.924438 6.108678 3.438441 7.117057 2.395909 5.735218 4.788603 5.536939 0.000000 7.206790 5.597993 2.556267 7.520205 5.156977 4.055198 5.119977 2.667844 2.169616 4.687717 6.420964 6.062072 6.822636 3.437802 1.094748 3.920920 2.184586 6.411327 3.445875 6.748852 4.342674 7.272294 4.319440 7.900695 4.342939 0.000000 6.117786 8.860574 5.730089 9.162689 7.243142 5.218723 6.494655 4.735415 3.446937 4.850788 7.230761 5.826159 6.946731 2.173819 3.921614 1.095194 3.443385 8.486451 2.179998 9.346477 4.117479 8.222928 6.955988 7.781374 2.496803 5.015738 0.000000 8.287661 7.887584 4.893763 9.798580 7.446296 5.957097 7.226398 4.672864 3.447305 6.190906 8.430405 7.554514 8.577420 3.925321 2.173009 3.442836 1.095152 8.731404 2.181239 9.097206 5.483226 9.376945 6.665230 9.616297 5.019547 2.519288 4.348936 0.000000 7.834329 9.263173 6.091221 10.472420 8.268068 6.392189 7.757247 5.429764 3.932840 6.251029 8.749576 7.458164 8.624080 3.441275 3.439125 2.179530 2.181854 9.574340 1.095608 10.180802 5.393454 9.759223 7.699417 9.564225 4.341449 4.353469 2.511312 2.513337 0.000000 8.964387 2.434353 5.019683 2.672992 3.205634 5.630621 4.485182 5.822540 7.253703 6.886935 4.990162 7.187998 6.375473 8.187013 7.860558 9.502339 9.225767 2.155034 9.972233 1.100160 7.774304 4.520264 3.394457 6.961975 8.015836 7.391504 10.272346 9.819453 11.038809 0.000000 9.034062 2.435771 4.997094 2.671391 3.208700 5.587385 4.494639 5.710124 7.015062 6.881842 5.062360 7.235440 6.455109 7.745289 7.736031 9.010435 9.008614 2.154903 9.586442 1.100052 7.758879 4.631292 3.410235 7.073753 7.477330 7.442844 9.673640 9.677445 10.616959 1.798718 0.000000 C15H11Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2925393 0.2015912 0.1238763 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= 57067 LenC2= 9618 LenP2D= 30391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.62D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1702.04651370926 -1701.73720906489 0.309304644368 -1702.19116419730 -0.453955132401 -1702.24558340345 -0.054419206152 -1702.34460534153 -0.099021938077 -1702.35959349569 -0.014988154165 -1702.36361106165 -0.004017565960 -1702.36401240540 -0.000401343755 -1702.36408572793 -0.000073322527 -1702.36409059732 -0.000004869389 -1702.36420927990 -0.000118682583 -1702.36421100178 -0.000001721878 -1702.36420942873 0.000001573046 -1702.36421241602 -0.000002987288 -1702.36421255889 -0.000000142863 -1702.36421256331 -0.000000004425 -1702.36421256373 -0.000000000417 -1702.36421256372 0.000000000012 -1702.36421256374 -0.000000000027 -1702.36421256 19 1.695960569204e+03 -7.301694028288e+03 2.256988216066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.31D-14 1.04D-09 XBig12= 7.17D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.04D-09 XBig12= 2.10D+02 3.30D+00. 93 vectors produced by pass 2 Test12= 1.31D-14 1.04D-09 XBig12= 1.50D+00 2.04D-01. 93 vectors produced by pass 3 Test12= 1.31D-14 1.04D-09 XBig12= 2.19D-03 5.36D-03. 82 vectors produced by pass 4 Test12= 1.31D-14 1.04D-09 XBig12= 5.70D-07 5.54D-05. 19 vectors produced by pass 5 Test12= 1.31D-14 1.04D-09 XBig12= 4.81D-11 9.06D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.04D-09 XBig12= 1.06D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 476 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.353 -14.932 243.556 1.802 18.926 101.972 524.496 -22.796 482.636 8.048 71.740 186.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3103.600S 2017-06-18T00:20:32.000+02:00 -100.71480 -100.70222 -18.77619 -18.76313 -14.05399 -10.03138 -10.01323 -9.98696 -9.98198 -9.97335 -9.95206 -9.94288 -9.94171 -9.93957 -9.93301 -9.93142 -9.92889 -9.92850 -9.92795 -9.92748 -9.19378 -9.18086 -7.01962 -7.00672 -7.00576 -7.00544 -6.99318 -6.99244 -0.97660 -0.96945 -0.88246 -0.82562 -0.80052 -0.78654 -0.77196 -0.72951 -0.70425 -0.69729 -0.69544 -0.65455 -0.61949 -0.60087 -0.57815 -0.56649 -0.53886 -0.53090 -0.49611 -0.48338 -0.45853 -0.44804 -0.44445 -0.44066 -0.43005 -0.42405 -0.41141 -0.40720 -0.39692 -0.39259 -0.38872 -0.37916 -0.36749 -0.36417 -0.36018 -0.35585 -0.34959 -0.33847 -0.32973 -0.32093 -0.31127 -0.28125 -0.27645 -0.27476 -0.26226 -0.26011 -0.25209 -0.24910 -0.23365 -0.22299 -0.21770 -0.12500 -0.07510 -0.07061 -0.05799 -0.03913 -0.02645 -0.02446 -0.01390 0.06830 0.07477 0.08374 0.09412 0.10518 0.11221 0.11932 0.12371 0.13003 0.13570 0.13977 0.14663 0.15214 0.15896 0.17132 0.17475 0.18039 0.19149 0.19735 0.20150 0.21056 0.22763 0.23317 0.24270 0.25052 0.25326 0.25733 0.26160 0.26918 0.27205 0.27798 0.28328 0.29419 0.30475 0.31438 0.32211 0.32634 0.32852 0.33638 0.33962 0.34409 0.35526 0.36160 0.36411 0.36768 0.37156 0.37760 0.37918 0.38580 0.38701 0.39950 0.40155 0.41140 0.41922 0.42163 0.43948 0.44716 0.46086 0.46839 0.47362 0.48205 0.49429 0.49628 0.50285 0.53052 0.53790 0.55851 0.57563 0.58331 0.59598 0.59987 0.60851 0.61142 0.61450 0.62217 0.63367 0.64634 0.65355 0.66998 0.68557 0.69455 0.70303 0.71233 0.74550 0.76717 0.77036 0.78781 0.79790 0.81591 0.84344 0.86608 0.87465 0.88454 0.89449 0.91334 0.92302 0.93724 0.94225 0.95543 0.98114 1.00693 1.00969 1.02122 1.04462 1.04638 1.06465 1.08636 1.10114 1.11424 1.12590 1.15649 1.17399 1.20517 1.24618 1.25944 1.30213 1.32435 1.33311 1.39003 1.45344 1.47385 1.67734 1.68077 5.86482 5.88818 5.89788 5.89952 5.91067 5.93153 8.70297 8.81266 22.24202 22.38243 22.39312 22.49083 22.53044 22.53606 22.55909 22.56520 22.60057 22.64433 22.65808 22.66418 22.68947 22.75376 22.76126 31.49426 41.52403 41.53365 217.58310 217.71683 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 Cl O O 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 -0.049441 -0.049688 -0.276023 -0.251885 -0.448625 0.147043 0.304502 0.070446 0.294244 -0.297300 -0.335943 -0.158417 -0.226559 -0.367170 -0.360035 -0.232853 -0.228772 0.247344 -0.226016 -0.683177 0.299644 0.319598 0.402711 0.262326 0.271963 0.270784 0.236958 0.236635 0.237134 0.294781 0.295792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C C C C C C -0.049441 -0.049688 -0.276023 -0.251885 -0.045914 0.147043 0.304502 0.070446 0.294244 0.002344 -0.016345 -0.158417 0.035768 -0.095207 -0.089252 0.004106 0.007863 0.247344 0.011118 -0.092604 0.00000 1.09847927e+00 -3.50754166e-01 1.97494570e-01 2.78353079e+02 -1.49317156e+01 2.43556161e+02 1.80181727e+00 1.89256975e+01 1.01971986e+02 -3.3584 -0.0025 -0.0023 -0.0021 2.4777 5.7994 15.0288 33.6951 51.9029 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 14.9413 33.6355 51.8905 59.9042 68.4788 84.8668 92.0215 135.1303 149.2813 163.2157 183.2731 226.3589 245.4915 293.8499 335.2551 347.2200 381.6667 396.1029 405.6983 421.1644 433.7413 445.3620 513.3068 529.7307 574.4963 589.8112 614.4018 648.5765 667.8933 684.0162 703.9070 708.2585 747.8321 761.4836 803.7853 842.4209 852.4343 859.9397 902.7888 906.3528 921.4142 942.9521 948.8611 972.1165 987.1042 988.9111 989.3781 1006.1316 1026.9623 1086.2812 1094.2095 1111.4450 1163.4793 1164.2874 1176.5058 1190.9214 1218.7540 1240.9332 1265.5697 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