Gaussian 09 GINC-KIMIK2023 CBGUSER 000229329 EM64L-G09RevD.01 5-Jan-2018 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 329.6085999999998 0 1 AuxInfo=1/0/N:21,22,19,20,13,17,23,18,15,11,14,12,16,1,8,10,9,2,3,6,7,4,5/E:(1,2)(3,4)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:31ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s2s11;s11;s9s12;s10s13;s3s8s11;s14s15;s8;s18;s18;s19;s20;s1s21s22;s13;s17;s8;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2479.inp" -scrdir="/scratch/" chk=000229329.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229329 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6 7 8 8 8 9 10 11 11 11 12 13 13 14 15 17 18 18 19 19 20 20 21 21 22 22 23 12 31 16 9 9 10 10 16 18 26 14 15 12 13 16 14 15 24 17 17 25 19 20 21 27 22 28 23 29 23 30 1.7205 1.3142 1.0793 1.2407 1.2198 1.2113 1.221 1.2153 1.3894 1.4406 1.0257 1.4779 1.4726 1.4388 1.3901 1.4835 1.4307 1.4059 1.1011 1.3935 1.4053 1.1075 1.404 1.4119 1.3965 1.0968 1.3934 1.0892 1.3965 1.0923 1.3993 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 16 18 4 4 5 6 6 7 12 12 13 2 2 11 11 11 15 9 9 12 10 10 13 3 3 8 14 14 15 8 8 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 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 21 21 21 22 22 22 23 23 23 31 18 26 26 5 14 14 7 15 15 13 16 16 11 14 14 15 24 24 12 17 17 13 17 17 8 11 11 15 25 25 19 20 20 21 27 27 22 28 28 23 29 29 23 30 30 21 22 22 113.7133 125.9471 118.9548 115.0981 125.9764 116.0108 118.0128 125.6587 116.6832 117.6581 118.8956 117.0491 124.0553 123.6214 116.8553 119.5232 120.792 121.2064 118.0016 120.7933 118.9234 120.2832 119.0924 119.8382 121.0694 121.6116 119.7815 118.607 119.4366 120.2553 120.3081 122.8144 116.4487 120.7369 119.44 120.9661 119.5939 119.5765 121.1134 119.3102 119.3949 120.0967 120.5084 119.1586 120.4208 120.4206 119.2669 119.0399 121.6932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 18 18 26 26 16 16 26 26 4 4 5 5 6 6 7 7 13 13 16 16 12 12 16 16 12 12 13 13 2 2 11 11 11 11 24 24 9 9 12 12 10 10 13 13 8 8 20 20 8 8 19 19 18 18 27 27 18 18 28 28 19 19 29 29 20 20 30 30 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 14 3 11 3 11 19 20 19 20 12 17 12 17 13 17 13 17 2 14 2 14 15 24 15 24 3 8 3 8 9 17 9 17 10 17 10 17 15 25 15 25 14 25 14 25 21 27 21 27 22 28 22 28 23 29 23 29 23 30 23 30 1 22 1 22 1 21 1 21 0.007 -179.9955 0.0344 -179.9663 179.9993 -0.0014 -0.2398 179.7755 179.7941 -0.1906 -179.9543 0.0452 0.0473 -179.9531 0.0462 -179.9535 -179.9523 0.048 179.9917 -0.0056 -0.0104 179.9923 0.011 -179.984 -179.9868 0.0183 0.0134 -179.9859 -179.9888 0.0119 0.0008 -179.9988 179.9983 -0.0013 179.9908 -0.0095 -0.0141 179.9856 -179.9967 0.0037 0.0029 -179.9967 -179.9979 0.0017 0.0024 -179.998 -179.9824 0.0246 0.0017 -179.9913 179.9818 -0.0215 -0.0033 179.9935 0.0011 -179.9997 179.9943 -0.0066 0.0019 -179.9994 -179.9949 0.0038 179.9977 -0.0025 -0.0014 179.9984 -179.9993 0.0009 0.0021 -179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 12561 NPrTT= 65486 LenC2= 9966 LenP2D= 31852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.33D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00724 0.00788 0.01131 0.01493 0.01504 0.01599 0.01629 0.01733 0.01772 0.01811 0.01850 0.01986 0.02000 0.02051 0.02059 0.02070 0.02090 0.02112 0.02116 0.02128 0.02135 0.02137 0.02145 0.02198 0.09702 0.10206 0.11923 0.13514 0.14551 0.15266 0.15994 0.15999 0.16019 0.16046 0.16291 0.18004 0.21203 0.22049 0.22164 0.22950 0.23375 0.23835 0.24379 0.24627 0.24855 0.25000 0.25018 0.25402 0.25724 0.26362 0.26828 0.29800 0.31058 0.32873 0.33547 0.33637 0.34185 0.34527 0.34609 0.34906 0.35246 0.36220 0.37299 0.37892 0.39567 0.40846 0.41531 0.43169 0.43309 0.43872 0.43973 0.44931 0.45475 0.45994 0.46538 0.47247 0.47495 0.50862 0.64252 0.71291 0.85230 0.88985 0.93378 0.96853 0.98551 1.26439 RFO step: Lambda=-1.20425774D-07. 1 2 3 0.00183058 0.00000169 0.00000000 0.00000078 0.00000010 0.00000010 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 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 3.43472 2.55130 2.00232 2.45214 2.44383 2.42594 2.44694 2.43566 2.59292 2.70094 1.93125 2.80589 2.79008 2.74515 2.66041 2.82552 2.70916 2.65790 2.06941 2.64295 2.66280 2.06622 2.68344 2.68493 2.66567 2.05992 2.66003 2.07371 2.66050 2.06665 2.66356 2.06596 1.86234 2.24882 2.03943 1.99490 2.18176 2.03470 2.06609 2.17119 2.05221 2.05978 2.08440 2.04069 2.15806 2.12258 2.10114 2.05887 2.10006 2.15585 2.02715 2.11294 2.04109 2.12914 2.07291 2.08621 2.12406 2.12633 2.08429 2.07255 2.06921 2.10570 2.10828 2.15614 2.03419 2.09285 2.08508 2.09304 2.10507 2.10400 2.10195 2.07724 2.09127 2.09220 2.09971 2.07381 2.10386 2.10552 2.08432 2.07950 2.11937 0.00573 3.10961 0.01589 -3.13221 -3.11641 0.01868 0.01127 -3.13168 -3.13943 0.00081 -2.54725 0.58774 0.63063 -2.51757 0.00399 -3.13450 -3.13647 0.00822 3.08894 -0.01582 -0.04305 3.13538 -0.00469 -3.12900 3.12662 0.00231 0.06004 -3.07520 -3.07150 0.07644 0.06770 -3.06695 -3.11026 0.03828 -3.13399 0.00442 -0.00846 3.12996 3.10942 -0.03360 -0.03885 3.10132 -3.12774 0.01528 0.01705 -3.12312 3.13960 -0.00377 -0.00059 3.13922 -3.14016 0.00091 0.00013 3.14120 0.00058 -3.14156 -3.13922 0.00183 0.00035 -3.14150 -3.14073 0.00061 3.14132 -0.00010 0.00027 -3.14115 3.14140 -0.00036 0.00006 3.14148 -0.00002 -0.00007 0.00001 -0.00001 0.00004 -0.00001 -0.00006 -0.00005 0.00003 0.00004 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0.00001 0.00011 -0.00003 0.00007 -0.00010 -0.00008 -0.00005 -0.00003 -0.00033 -0.00018 -0.00037 -0.00023 -0.00001 0.00008 -0.00011 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00016 -0.00009 0.00007 0.00011 -0.00005 0.00010 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00016 0.00006 0.00005 0.00010 0.00000 -0.00007 -0.00007 -0.00001 0.00005 -0.00002 -0.00025 0.00003 -0.00006 0.00009 0.00002 0.00027 -0.00008 -0.00002 -0.00013 0.00011 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00005 0.00000 0.00003 0.00001 0.00010 0.00025 -0.00009 -0.00015 -0.00011 0.00007 0.00004 -0.00002 0.00000 0.00002 -0.00003 -0.00006 0.00008 0.00005 -0.00009 0.00004 0.00004 -0.00008 0.00004 -0.00018 0.00030 -0.00012 0.00009 -0.00003 -0.00005 0.00003 -0.00008 0.00006 0.00012 0.00021 -0.00033 0.00006 -0.00007 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00011 0.00019 -0.00139 0.00079 -0.00177 0.00041 -0.00032 -0.00022 0.00006 0.00015 -0.00029 -0.00048 -0.00034 -0.00053 0.00017 0.00014 -0.00001 -0.00004 0.00010 0.00002 -0.00001 -0.00009 0.00000 -0.00031 0.00011 -0.00019 -0.00010 -0.00223 -0.00021 -0.00234 -0.00032 -0.00013 -0.00025 -0.00005 -0.00003 0.00000 0.00025 0.00028 0.00024 0.00023 0.00005 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00010 0.00009 0.00000 0.00000 -0.00009 -0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00005 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00007 -0.00027 0.00014 0.00007 0.00010 -0.00001 -0.00010 -0.00010 -0.00003 0.00007 0.00000 -0.00032 0.00008 -0.00008 0.00009 -0.00002 0.00032 -0.00011 -0.00001 -0.00019 0.00013 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00028 -0.00010 -0.00018 -0.00004 0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00012 0.00010 0.00007 -0.00007 0.00001 0.00002 -0.00013 0.00012 -0.00028 0.00042 -0.00014 0.00012 -0.00005 -0.00007 0.00000 -0.00009 0.00010 0.00016 0.00028 -0.00045 0.00006 -0.00006 0.00001 0.00000 0.00006 -0.00007 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00005 0.00005 0.00001 -0.00006 0.00002 0.00003 -0.00005 0.00030 0.00027 -0.00133 0.00071 -0.00174 0.00029 -0.00033 -0.00025 0.00007 0.00015 0.00031 0.00004 0.00029 0.00002 0.00024 0.00020 0.00015 0.00011 0.00011 0.00013 -0.00004 -0.00002 -0.00010 -0.00038 0.00006 -0.00022 -0.00043 -0.00241 -0.00059 -0.00257 -0.00034 -0.00005 -0.00036 -0.00007 -0.00005 -0.00001 0.00021 0.00025 0.00024 0.00039 -0.00004 0.00011 0.00012 -0.00003 0.00008 -0.00007 0.00008 0.00009 0.00000 0.00001 -0.00008 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 3.43464 2.55103 2.00246 2.45221 2.44393 2.42593 2.44684 2.43556 2.59289 2.70100 1.93124 2.80556 2.79017 2.74507 2.66051 2.82550 2.70948 2.65778 2.06939 2.64275 2.66293 2.06623 2.68341 2.68494 2.66568 2.05991 2.66003 2.07370 2.66053 2.06665 2.66358 2.06597 1.86236 2.24910 2.03933 1.99473 2.18173 2.03475 2.06608 2.17123 2.05216 2.05980 2.08443 2.04056 2.15816 2.12265 2.10107 2.05887 2.10008 2.15572 2.02727 2.11266 2.04150 2.12900 2.07303 2.08617 2.12398 2.12633 2.08420 2.07265 2.06937 2.10598 2.10784 2.15620 2.03413 2.09286 2.08508 2.09311 2.10500 2.10397 2.10197 2.07725 2.09130 2.09223 2.09966 2.07385 2.10388 2.10546 2.08434 2.07953 2.11931 0.00603 3.10988 0.01457 -3.13150 -3.11814 0.01897 0.01093 -3.13194 -3.13936 0.00096 -2.54694 0.58777 0.63092 -2.51755 0.00423 -3.13429 -3.13633 0.00833 3.08905 -0.01568 -0.04310 3.13536 -0.00479 -3.12938 3.12668 0.00209 0.05961 -3.07761 -3.07209 0.07387 0.06737 -3.06699 -3.11061 0.03821 -3.13404 0.00442 -0.00824 3.13022 3.10966 -0.03321 -0.03889 3.10143 -3.12762 0.01525 0.01713 -3.12318 3.13968 -0.00368 -0.00059 3.13923 -3.14024 0.00087 0.00013 3.14124 0.00057 -3.14156 -3.13924 0.00181 0.00036 -3.14149 -3.14076 0.00057 3.14135 -0.00008 0.00030 -3.14113 3.14137 -0.00038 0.00004 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000021 0.007434 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996073e-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 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 13 13 14 15 17 18 18 19 19 20 20 21 21 22 22 23 12 31 16 9 9 10 10 16 18 26 14 15 12 13 16 14 15 24 17 17 25 19 20 21 27 22 28 23 29 23 30 1.8176 1.3501 1.0596 1.2976 1.2932 1.2838 1.2949 1.2889 1.3721 1.4293 1.022 1.4848 1.4764 1.4527 1.4078 1.4952 1.4336 1.4065 1.0951 1.3986 1.4091 1.0934 1.42 1.4208 1.4106 1.0901 1.4076 1.0974 1.4079 1.0936 1.4095 1.0933 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 16 16 18 4 4 5 6 6 7 12 12 13 2 2 11 11 11 15 9 9 12 10 10 13 3 3 8 14 14 15 8 8 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 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 21 21 21 22 22 22 23 23 23 31 18 26 26 5 14 14 7 15 15 13 16 16 11 14 14 15 24 24 12 17 17 13 17 17 8 11 11 15 25 25 19 20 20 21 27 27 22 28 28 23 29 29 23 30 30 21 22 22 106.7045 128.8476 116.851 114.2995 125.0057 116.58 118.3781 124.4002 117.5832 118.0166 119.4273 116.9227 123.6475 121.6151 120.3867 117.9643 120.3248 123.5212 116.1472 121.0628 116.9456 121.9905 118.7691 119.5313 121.6994 121.8297 119.4209 118.7483 118.5569 120.6475 120.7956 123.5378 116.5507 119.9115 119.4661 119.9224 120.6114 120.5501 120.4327 119.0172 119.8212 119.8742 120.3046 118.8203 120.5425 120.6372 119.4227 119.1465 121.4308 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 18 18 26 26 16 16 26 26 4 4 5 5 6 6 7 7 13 13 16 16 12 12 16 16 12 12 13 13 2 2 11 11 11 11 24 24 9 9 12 12 10 10 13 13 8 8 20 20 8 8 19 19 18 18 27 27 18 18 28 28 19 19 29 29 20 20 30 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 14 3 11 3 11 19 20 19 20 12 17 12 17 13 17 13 17 2 14 2 14 15 24 15 24 3 8 3 8 9 17 9 17 10 17 10 17 15 25 15 25 14 25 14 25 21 27 21 27 22 28 22 28 23 29 23 29 23 30 23 30 1 22 1 22 1 21 1 0.3286 178.1674 0.9106 -179.4624 -178.5569 1.0701 0.6455 -179.4322 -179.8758 0.0465 -145.9466 33.6749 36.1323 -144.2461 0.2287 -179.5934 -179.7067 0.4711 176.9831 -0.9062 -2.4668 179.6439 -0.2686 -179.2782 179.1422 0.1326 3.4402 -176.196 -175.9842 4.3796 3.8791 -175.7232 -178.2046 2.1932 -179.5647 0.2535 -0.4845 179.3337 178.1565 -1.9252 -2.2257 177.6926 -179.2064 0.8755 0.9768 -178.9413 179.886 -0.2161 -0.0338 179.8641 -179.918 0.052 0.0072 179.9772 0.0331 -179.998 -179.8641 0.1048 0.0198 -179.9945 -179.9506 0.0351 179.9842 -0.0058 0.0155 -179.9746 179.9892 -0.0207 0.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.6085999999998 AuxInfo=1/0/N:21,22,19,20,13,17,23,18,15,11,14,12,16,1,8,10,9,2,3,6,7,4,5/E:(1,2)(3,4)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:31ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s2s11;s11;s9s12;s10s13;s3s8s11;s14s15;s8;s18;s18;s19;s20;s1s21s22;s13;s17;s8;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.260168 0.000000 6.757900 2.505346 0.000000 12.930884 3.996546 6.289280 0.000000 11.693708 2.433540 4.937812 2.165874 0.000000 10.397588 6.241669 6.279971 6.185061 7.018655 0.000000 12.175032 6.241519 7.091958 4.814447 6.222150 2.167461 0.000000 5.931418 4.238332 2.297168 7.239079 6.473169 4.975825 6.408080 0.000000 11.828985 2.782668 5.129769 1.219815 1.211254 6.023134 5.056990 6.266571 0.000000 10.964132 5.590534 6.100210 5.018243 6.029116 1.220990 1.215314 5.234904 4.963289 0.000000 8.298678 2.427238 2.359727 4.771046 4.219587 4.097877 4.732375 2.470844 3.840122 3.766187 0.000000 9.333405 1.314249 2.761606 3.597662 2.783776 4.941250 4.967218 3.756776 2.529007 4.278103 1.438812 0.000000 8.838024 3.660398 3.640094 4.943649 4.985984 2.707946 3.565527 2.928000 4.293497 2.481597 1.390136 2.436320 0.000000 10.691814 2.339427 4.191844 2.291988 2.309272 4.712930 4.131481 4.947960 1.477875 3.764692 2.479075 1.430691 2.815695 0.000000 10.241361 4.118014 4.790621 4.094239 4.724469 2.296534 2.303674 4.333382 3.764435 1.472567 2.431074 2.805596 1.405921 2.416890 0.000000 6.881288 2.850170 1.240675 6.069758 5.125964 5.093331 6.082938 1.389447 5.020898 5.019688 1.483475 2.492422 2.538277 3.811644 3.819035 0.000000 11.094124 3.616839 5.019700 2.689584 3.555524 3.568559 2.739622 5.176810 2.473432 2.490486 2.842813 2.449348 2.447586 1.393470 1.405285 4.324515 0.000000 4.492587 5.248951 2.887517 8.571135 7.612455 6.235224 7.801336 1.440584 7.540903 6.610883 3.843113 5.011907 4.363278 6.292485 5.769199 2.521090 6.605725 0.000000 3.991220 5.272353 2.767849 8.976689 7.705453 7.468102 8.867093 2.497771 7.852980 7.712884 4.495110 5.384263 5.325055 6.776590 6.706089 3.017632 7.337767 1.404048 0.000000 3.986466 6.563800 4.279722 9.650659 8.870951 6.412256 8.237675 2.424966 8.691406 7.022607 4.880124 6.179738 5.072566 7.358761 6.441072 3.745757 7.467387 1.411870 2.447663 0.000000 2.694399 6.596318 4.108810 10.360493 9.027417 8.653213 10.167303 3.759398 9.225447 8.992310 5.884761 6.773159 6.657245 8.170815 8.051576 4.411282 8.726025 2.418472 1.396494 2.812044 0.000000 2.693648 7.664158 5.244547 10.946159 10.036537 7.760835 9.622573 3.711137 9.945278 8.407260 6.181718 7.418156 6.455936 8.656758 7.830875 4.935936 8.833053 2.424230 2.817226 1.393374 2.441652 0.000000 1.720538 7.661134 5.157824 11.248889 10.089509 8.765053 10.488144 4.211108 10.165935 9.281265 6.586385 7.655165 7.121660 8.996119 8.526103 5.184824 9.374718 2.772049 2.411402 2.408232 1.396507 1.399324 0.000000 8.311654 4.589274 4.033307 6.009834 6.075438 2.358868 3.864269 2.636622 5.393292 2.657558 2.175095 3.449662 1.101094 3.915791 2.154677 2.806118 3.427384 3.966355 5.134388 4.396647 6.367168 5.788752 6.624333 0.000000 12.186314 4.510640 6.104261 2.376132 3.890331 3.924226 2.447310 6.260555 2.687441 2.715920 3.950186 3.456863 3.449898 2.173343 2.184525 5.431992 1.107484 7.694821 8.444954 8.514006 9.832569 9.889679 10.466085 4.332946 0.000000 6.396672 4.791024 3.201793 7.300102 6.833713 4.142388 5.781446 1.025727 6.448516 4.574532 2.627686 4.051132 2.553855 5.031373 3.914233 2.088686 4.977265 2.093069 3.376205 2.526844 4.511467 3.917452 4.706952 1.917384 6.002881 0.000000 4.854414 4.481854 2.061773 8.347917 6.901320 7.643563 8.808608 2.762306 7.179080 7.714993 4.188146 4.816718 5.246777 6.244193 6.556043 2.737443 6.986249 2.181500 1.096775 3.446103 2.160071 3.913988 3.404976 5.285553 8.086806 3.767821 0.000000 4.841522 6.875455 4.815067 9.593714 9.055521 5.688844 7.645984 2.640603 8.730731 6.437415 4.894412 6.289845 4.780948 7.323631 6.065608 4.029635 7.227266 2.183792 3.438763 1.089183 3.901206 2.147951 3.394114 3.927474 8.215756 2.293726 4.353436 0.000000 2.847723 6.934680 4.547585 10.832437 9.330019 9.610313 11.026537 4.653870 9.658640 9.874581 6.573192 7.298466 7.477368 8.723117 8.848261 5.090956 9.406811 3.411572 2.161720 3.904264 1.092263 3.429234 2.166104 7.288933 10.513028 5.485946 2.485878 4.993401 0.000000 2.843548 8.665473 6.285897 11.810554 11.007461 8.150820 10.125360 4.585809 10.852283 8.916515 7.040975 8.337159 7.159403 9.518951 8.491800 5.883860 9.583865 3.419310 3.908888 2.161911 3.427690 1.091728 2.167266 6.379012 10.609290 4.608338 5.005625 2.479377 4.325718 0.000000 8.290800 1.079281 1.619596 5.074494 3.444237 6.626366 6.935445 3.703958 3.861793 6.146131 2.553613 2.008228 3.931536 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3.780752 0.000000 9.527059 1.350089 2.796184 3.613443 2.928948 5.034646 5.049815 3.761189 2.540993 4.308565 1.452670 0.000000 8.943813 3.711536 3.711797 5.000545 5.051520 2.754261 3.637492 2.936756 4.300816 2.481335 1.407831 2.470191 0.000000 10.862578 2.415810 4.228825 2.365471 2.380046 4.785623 4.175205 4.939081 1.484812 3.766367 2.473596 1.433628 2.816976 0.000000 10.344539 4.181056 4.853569 4.173910 4.727710 2.372138 2.372535 4.341973 3.754138 1.476449 2.441259 2.832166 1.406499 2.413655 0.000000 7.041505 2.843831 1.297617 6.088739 5.296888 5.145841 6.173832 1.372114 5.053295 5.040465 1.495200 2.512531 2.559352 3.821987 3.837529 0.000000 11.240349 3.699178 5.081618 2.786944 3.544245 3.648350 2.777834 5.188718 2.458201 2.493259 2.857790 2.477056 2.458981 1.398587 1.409091 4.351590 0.000000 4.626870 5.250983 2.953059 8.589380 7.782047 6.211842 7.858205 1.429275 7.574560 6.592354 3.847415 5.035678 4.352342 6.297043 5.758767 2.527007 6.613609 0.000000 4.110051 5.336238 2.868653 9.055954 7.999646 7.496775 8.982775 2.510362 7.975604 7.750373 4.562072 5.477716 5.373835 6.859804 6.758658 3.076651 7.418215 1.420016 0.000000 4.098398 6.560495 4.350939 9.650137 8.991299 6.317628 8.241622 2.424236 8.693307 6.953138 4.863100 6.184964 5.023587 7.332906 6.388476 3.745567 7.436183 1.420801 2.459122 0.000000 2.792817 6.689475 4.229098 10.458583 9.357798 8.651783 10.270449 3.779487 9.373845 9.015553 5.959945 6.885316 6.701569 8.270281 8.099971 4.481570 8.811810 2.444778 1.410610 2.822408 0.000000 2.790294 7.702675 5.349864 10.976979 10.218463 7.655029 9.629953 3.728997 9.991735 8.341738 6.195772 7.461614 6.426568 8.667450 7.795309 4.968369 8.827773 2.456259 2.844454 1.407625 2.457317 0.000000 1.817574 7.739500 5.281233 11.323838 10.363974 8.708487 10.545598 4.236523 10.277155 9.261808 6.639544 7.744098 7.134499 9.061952 8.537606 5.245089 9.422817 2.809298 2.438679 2.425070 1.407877 1.409498 0.000000 8.419630 4.644887 4.140370 6.049516 6.135197 2.339324 3.899583 2.697074 5.391587 2.618242 2.209971 3.489572 1.095082 3.909162 2.129540 2.860353 3.416840 3.986318 5.201632 4.370678 6.421127 5.771939 6.646252 0.000000 12.313620 4.582329 6.149391 2.507642 3.820542 4.002093 2.464672 6.260147 2.656796 2.718707 3.951020 3.467374 3.448862 2.170392 2.181432 5.444755 1.093394 7.687856 8.510706 8.465920 9.903020 9.865019 10.496332 4.306245 0.000000 6.497535 4.745482 3.224486 7.290373 6.872869 4.148042 5.839486 1.021972 6.408398 4.560715 2.583937 4.018524 2.518216 4.978388 3.884373 2.047889 4.946589 2.071089 3.378355 2.507995 4.515835 3.913656 4.712595 1.946179 5.962986 0.000000 4.970895 4.570591 2.162680 8.452939 7.260260 7.711698 8.957685 2.764446 7.343678 7.784868 4.278716 4.939011 5.322888 6.364560 6.640412 2.807750 7.102616 2.179211 1.090063 3.446348 2.178082 3.934499 3.430806 5.373686 8.189858 3.763048 0.000000 4.954579 6.840256 4.869143 9.553555 9.093194 5.540742 7.598234 2.636548 8.674375 6.319445 4.839317 6.253266 4.686948 7.246502 5.964121 4.005119 7.143465 2.191427 3.456496 1.097359 3.919742 2.164292 3.417184 3.855197 8.114490 2.268804 4.357705 0.000000 2.923282 7.057725 4.672951 10.960712 9.727223 9.630650 11.154948 4.676416 9.852569 9.920749 6.670147 7.439720 7.543220 8.858835 8.922050 5.175050 9.524606 3.437382 2.173161 3.916003 1.093622 3.445370 2.175308 7.358834 10.617108 5.493705 2.510434 5.013317 0.000000 2.924282 8.691641 6.386686 11.819152 11.150577 7.995637 10.089414 4.600851 10.869676 8.812248 7.036112 8.361226 7.103159 9.502621 8.423995 5.905779 9.546372 3.449505 3.937694 2.177312 3.447055 1.093257 2.180005 6.332325 10.549901 4.600881 5.027746 2.495558 4.346522 0.000000 8.439865 1.059582 1.492397 5.074476 3.779383 6.573310 6.923318 3.550104 3.929580 6.059346 2.426360 1.941088 3.825910 3.275945 4.611116 2.218714 4.416615 4.403978 4.340319 5.771473 5.667866 6.827891 6.765580 4.584844 5.392624 4.253447 3.527613 6.178029 6.004071 7.851067 0.000000 0.4605339 0.0904853 0.0759676 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= 231 232 232 232 232 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 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= 12561 NPrTT= 65486 LenC2= 9910 LenP2D= 31628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1573.63276558990 -1573.71570772618 -0.082942136278 -1567.99724833558 5.718459390606 -1573.80455484696 -5.807306511384 -1573.82327739737 -0.018722550416 -1574.11843982623 -0.295162428860 -1574.07714191869 0.041297907543 -1574.18684062837 -0.109698709674 -1574.22579770498 -0.038957076618 -1574.22806696140 -0.002269256417 -1574.22873905883 -0.000672097429 -1574.22888813324 -0.000149074411 -1574.22891054969 -0.000022416454 -1574.22890127981 0.000009269888 -1574.22887489524 0.000026384566 -1574.22890207025 -0.000027175012 -1574.22890360871 -0.000001538461 -1574.22890375313 -0.000000144420 -1574.22890381404 -0.000000060906 -1574.22890382211 -0.000000008072 -1574.22890382317 -0.000000001062 -1574.22890382336 -0.000000000184 -1574.22890382331 0.000000000045 -1574.22890382 23 1.569746899959e+03 -7.501784655762e+03 2.456417751143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20360475e+00 7.30117762e-01 -3.67912287e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.047066122 -0.000645120 0.000908505 0.045763516 -0.037450582 0.020872756 0.018573593 -0.056789696 0.031007661 -0.098476164 0.021441019 -0.012916492 0.027263814 -0.085594761 0.046796971 0.066712330 0.064234539 -0.034066080 -0.100017826 0.010629630 -0.006888373 0.002290427 -0.003542253 0.001919444 0.045838844 0.051191595 -0.027152159 0.027730344 -0.060085267 0.032871528 -0.000604453 -0.002502621 0.001300948 -0.008979946 0.011508469 -0.006323199 0.000848599 0.013692778 -0.007429653 0.012445695 0.014559177 -0.007737055 0.007349628 -0.012532273 0.006836098 -0.009707389 0.052433686 -0.028515000 -0.014963479 0.004689680 -0.002705103 -0.021548158 0.006414836 -0.003738414 -0.003897398 -0.015028572 0.008169076 -0.003361431 0.000092533 -0.000083318 0.001395613 -0.003971893 0.002186773 0.002431488 0.007102553 -0.003836909 -0.023109901 0.000300742 -0.000429560 -0.006056213 -0.001049134 0.000523039 0.008491622 -0.001707455 0.001036981 0.000822641 -0.004112965 0.002224495 0.001954061 0.005507078 -0.003011195 -0.003169487 0.003471953 -0.001925755 0.000784850 -0.000536488 0.000307550 0.001118000 0.000788474 -0.000427259 -0.024989340 0.017490340 -0.009776303 0.100017826 0.027416752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1574.27330189162 -1574.27333490542 -0.000033013798 -1574.27332658455 0.000008320873 -1574.27333542499 -0.000008840448 -1574.27333554877 -0.000000123773 -1574.27333563571 -0.000000086948 -1574.27333566645 -0.000000030739 -1574.27333566824 -0.000000001785 -1574.27333566827 -0.000000000030 -1574.27333566829 -0.000000000024 -1574.27333566828 0.000000000007 -1574.27333567 11 1.568193630146e+03 -7.442929702826e+03 2.427822928367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22401 0.97470 1.01022 1.09025 0.92781 1.78151 1.80331 1.80260 0.22888 0.22723 0.22769 0.65408 0.93082 0.91736 0.55140 0.96561 0.97252 1.13232 0.85935 0.95333 0.90118 1.16468 1.09379 1.19089 0.28604 0.31369 0.42916 1.13244 0.85929 0.95619 0.90556 1.28460 1.03983 1.07486 0.47426 0.25946 0.39178 1.13278 0.85880 0.99367 0.93156 0.96221 1.16160 1.15508 0.23941 0.39607 0.35736 1.13280 0.85875 0.99808 0.92830 1.30227 1.06781 0.90304 0.41013 0.33326 0.21539 1.13276 0.85882 0.99114 0.92862 1.12511 1.09626 1.06479 0.32316 0.32949 0.36127 1.13277 0.85880 0.99367 0.93030 0.88013 1.28429 1.11760 0.18204 0.42227 0.38360 1.15911 0.83111 0.82211 0.76084 0.97692 1.02464 1.12687 0.15314 0.20049 0.40774 1.15965 0.83051 0.89233 0.65012 0.97265 0.98197 0.95746 0.15969 0.25649 0.12808 1.15965 0.83048 0.89292 0.64703 0.95071 0.98829 0.97371 0.06509 0.20223 0.27658 1.17422 0.81391 0.73974 0.50212 0.88368 0.89618 0.86070 -0.06434 -0.18524 0.12153 1.17444 0.81378 0.77498 0.36223 0.93275 0.81401 0.77991 0.10761 0.09621 0.15165 1.17434 0.81390 0.75039 0.61296 0.93185 0.89805 0.79225 0.20167 0.16041 0.18390 1.17431 0.81392 0.75918 0.38413 0.85987 0.86596 0.86832 -0.16782 -0.04377 0.13681 1.17431 0.81394 0.75956 0.37079 0.93033 0.81736 0.85147 -0.27265 -0.02729 0.14745 1.17447 0.81398 0.78477 0.23111 0.90605 0.82193 0.77360 0.06084 0.05221 0.13328 1.17438 0.81392 0.75798 0.60729 0.98886 0.86389 0.76247 0.16929 0.20921 0.17426 1.17438 0.81412 0.76486 0.30289 0.79220 0.93541 0.84771 -0.11469 -0.14420 0.13357 1.17436 0.81407 0.75506 0.55022 0.92070 0.91181 0.78981 0.00925 0.16731 0.21505 1.17434 0.81410 0.74883 0.56148 0.92227 0.89440 0.80947 0.13609 0.14391 0.23309 1.17439 0.81406 0.75418 0.53887 0.92135 0.90289 0.79030 0.00823 0.08713 0.19781 1.17438 0.81410 0.75513 0.51677 0.91433 0.90615 0.79572 0.00269 0.10165 0.19603 1.17450 0.81400 0.75075 0.64926 0.75745 0.93171 0.84630 -0.04440 0.04018 0.20694 0.50808 0.23672 0.49628 0.16903 0.49577 0.16869 0.50465 0.17426 0.51360 0.25337 0.50995 0.22759 0.51023 0.22632 0.42824 0.16239 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 O O O N N N C C C C C C C C C C C C C H H H H H H H H -0.033821 -0.324427 -0.378265 -0.188531 -0.149834 -0.211417 -0.185474 -0.462957 0.011052 0.013330 0.257492 -0.007563 -0.519726 0.349092 0.434752 0.247764 -0.521544 0.493743 -0.307642 -0.437992 -0.189206 -0.176951 -0.126697 0.255199 0.334688 0.335548 0.321085 0.233022 0.262455 0.263454 0.409369 0.00000 2.29629651e+00 8.86864276e-01 -4.01374930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8366 2.2542 -1.0202 6.3394 -172.0217 -151.6355 -146.3343 -1.7337 -1.0086 9.3312 -15.3579 5.0284 10.3295 -1.7337 -1.0086 9.3312 -95.3329 3.4011 6.9413 48.7490 32.4935 5.9523 -34.3479 5.5535 6.2780 -66.2621 -14884.2548 -2161.3854 -795.2591 -554.5220 124.4926 -276.4096 636.5837 151.0332 577.9053 -2748.5405 -2473.0542 -545.7596 262.2438 9.0243 -115.2973 0 -1574.2733357 2.331E-9 2.841E-5 -11.4182117,3.7384583,7.6797533,-1.2889443,-0.7499029,6.9374992 C01 [X(C13H8Cl1N3O6)] 2.2962965 0.8868643 -0.4013749 @ -0.000019213 -0.000000903 -0.000001376 -0.000050561 0.000065858 -0.000028537 -0.000027474 -0.000005031 -0.000017193 -0.000043680 -0.000009817 -0.000001843 0.000000429 0.000008815 -0.000009840 -0.000040457 -0.000040540 0.000015261 0.000053962 -0.000007221 -0.000002811 0.000004111 -0.000032660 -0.000000930 0.000099033 0.000000034 -0.000002211 -0.000024308 0.000050223 -0.000016230 -0.000004849 -0.000055558 0.000003423 0.000086594 -0.000045132 0.000025102 -0.000039152 0.000026640 -0.000022806 -0.000112255 0.000013917 0.000010219 0.000041209 0.000019913 -0.000019629 -0.000014603 0.000046041 0.000056090 0.000009489 -0.000047260 0.000033903 0.000015083 -0.000003508 -0.000003258 0.000004067 0.000014962 -0.000003861 -0.000007266 0.000004944 -0.000006467 0.000004962 -0.000003863 0.000003477 0.000001418 0.000001989 0.000000143 0.000023805 0.000000627 -0.000000822 0.000000495 -0.000004858 0.000011725 0.000007900 0.000020783 -0.000010854 0.000007608 -0.000005542 -0.000011085 0.000012528 0.000001059 -0.000000942 0.000002584 -0.000003523 0.000000287 0.000000334 0.000000766 0.000001043 0.000000907 -0.000001255 -0.000001502 0.000007298 -0.000009901 0.000001524 329.6085999999998 AuxInfo=1/0/N:21,22,19,20,13,17,23,18,15,11,14,12,16,1,8,10,9,2,3,6,7,4,5/E:(1,2)(3,4)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:31ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s2s11;s11;s9s12;s10s13;s3s8s11;s14s15;s8;s18;s18;s19;s20;s1s21s22;s13;s17;s8;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000229329 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H8ClN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.6085999999998 0 1 AuxInfo=1/0/N:21,22,19,20,13,17,23,18,15,11,14,12,16,1,8,10,9,2,3,6,7,4,5/E:(1,2)(3,4)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:31ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s2s11;s11;s9s12;s10s13;s3s8s11;s14s15;s8;s18;s18;s19;s20;s1s21s22;s13;s17;s8;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4225.inp" -scrdir="/scratch/" chk=000229329-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229329 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000109 0.000040 0.011672 0.004002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1872.6397820922 254 596 254 86 86 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 0 329.6085999999998 AuxInfo=1/0/N:21,22,19,20,13,17,23,18,15,11,14,12,16,1,8,10,9,2,3,6,7,4,5/E:(1,2)(3,4)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:31ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s2s11;s11;s9s12;s10s13;s3s8s11;s14s15;s8;s18;s18;s19;s20;s1s21s22;s13;s17;s8;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.444942 0.000000 6.977916 2.468179 0.000000 13.109352 4.043806 6.297145 0.000000 12.087746 2.758511 5.165105 2.285869 0.000000 10.410003 6.359332 6.388804 6.344628 7.075481 0.000000 12.313971 6.367047 7.224725 4.933684 6.177948 2.285548 0.000000 6.053830 4.214696 2.333355 7.252483 6.592855 5.009670 6.495901 0.000000 12.051122 2.885848 5.183015 1.293221 1.283755 6.088163 5.060372 6.275477 0.000000 11.026647 5.657291 6.168947 5.113174 5.997735 1.294865 1.288895 5.250565 4.950231 0.000000 8.451875 2.447281 2.413621 4.796522 4.336665 4.162053 4.812438 2.468155 3.850455 3.780752 0.000000 9.527059 1.350089 2.796184 3.613442 2.928948 5.034646 5.049815 3.761189 2.540992 4.308564 1.452669 0.000000 8.943813 3.711535 3.711797 5.000546 5.051521 2.754261 3.637493 2.936755 4.300816 2.481335 1.407831 2.470191 0.000000 10.862578 2.415810 4.228825 2.365471 2.380047 4.785622 4.175205 4.939080 1.484813 3.766366 2.473595 1.433627 2.816976 0.000000 10.344538 4.181055 4.853569 4.173910 4.727710 2.372138 2.372536 4.341973 3.754138 1.476449 2.441259 2.832165 1.406499 2.413654 0.000000 7.041506 2.843830 1.297617 6.088739 5.296888 5.145841 6.173832 1.372114 5.053295 5.040465 1.495200 2.512530 2.559352 3.821986 3.837528 0.000000 11.240349 3.699178 5.081618 2.786944 3.544246 3.648351 2.777834 5.188718 2.458200 2.493259 2.857790 2.477056 2.458982 1.398587 1.409091 4.351590 0.000000 4.626870 5.250983 2.953060 8.589380 7.782047 6.211842 7.858205 1.429275 7.574559 6.592354 3.847416 5.035678 4.352342 6.297043 5.758767 2.527007 6.613610 0.000000 4.110051 5.336238 2.868654 9.055954 7.999646 7.496775 8.982775 2.510362 7.975604 7.750373 4.562072 5.477717 5.373835 6.859803 6.758658 3.076651 7.418215 1.420016 0.000000 4.098399 6.560495 4.350939 9.650137 8.991298 6.317628 8.241622 2.424237 8.693307 6.953138 4.863101 6.184964 5.023587 7.332905 6.388476 3.745567 7.436183 1.420801 2.459122 0.000000 2.792818 6.689475 4.229098 10.458583 9.357798 8.651782 10.270449 3.779487 9.373844 9.015553 5.959945 6.885315 6.701568 8.270280 8.099971 4.481570 8.811810 2.444777 1.410609 2.822408 0.000000 2.790294 7.702675 5.349865 10.976979 10.218463 7.655029 9.629954 3.728997 9.991735 8.341738 6.195773 7.461614 6.426568 8.667450 7.795309 4.968370 8.827773 2.456259 2.844454 1.407626 2.457317 0.000000 1.817575 7.739499 5.281233 11.323838 10.363974 8.708487 10.545598 4.236523 10.277154 9.261808 6.639544 7.744098 7.134499 9.061951 8.537606 5.245089 9.422817 2.809297 2.438679 2.425070 1.407876 1.409498 0.000000 8.419629 4.644887 4.140371 6.049516 6.135198 2.339324 3.899584 2.697074 5.391587 2.618242 2.209972 3.489572 1.095082 3.909162 2.129540 2.860353 3.416840 3.986318 5.201632 4.370678 6.421127 5.771939 6.646252 0.000000 12.313620 4.582329 6.149392 2.507642 3.820543 4.002093 2.464672 6.260147 2.656796 2.718706 3.951020 3.467374 3.448862 2.170392 2.181432 5.444755 1.093394 7.687856 8.510706 8.465920 9.903020 9.865020 10.496332 4.306246 0.000000 6.497535 4.745482 3.224487 7.290373 6.872869 4.148041 5.839486 1.021973 6.408397 4.560715 2.583938 4.018524 2.518216 4.978387 3.884373 2.047889 4.946589 2.071089 3.378356 2.507995 4.515834 3.913657 4.712595 1.946178 5.962986 0.000000 4.970894 4.570591 2.162681 8.452940 7.260260 7.711698 8.957686 2.764446 7.343678 7.784869 4.278716 4.939011 5.322889 6.364560 6.640413 2.807750 7.102616 2.179211 1.090063 3.446348 2.178081 3.934499 3.430805 5.373686 8.189859 3.763049 0.000000 4.954580 6.840256 4.869144 9.553554 9.093194 5.540741 7.598233 2.636548 8.674374 6.319445 4.839318 6.253265 4.686948 7.246501 5.964121 4.005119 7.143465 2.191427 3.456496 1.097359 3.919742 2.164292 3.417184 3.855196 8.114489 2.268804 4.357706 0.000000 2.923282 7.057725 4.672950 10.960712 9.727222 9.630650 11.154948 4.676415 9.852569 9.920749 6.670147 7.439720 7.543219 8.858834 8.922050 5.175050 9.524606 3.437382 2.173161 3.916003 1.093622 3.445371 2.175308 7.358834 10.617108 5.493705 2.510433 5.013317 0.000000 2.924281 8.691641 6.386687 11.819152 11.150577 7.995637 10.089415 4.600852 10.869675 8.812249 7.036112 8.361227 7.103159 9.502621 8.423996 5.905780 9.546372 3.449505 3.937694 2.177312 3.447055 1.093257 2.180006 6.332325 10.549901 4.600881 5.027746 2.495559 4.346522 0.000000 8.439865 1.059582 1.492397 5.074476 3.779383 6.573310 6.923319 3.550103 3.929580 6.059347 2.426360 1.941089 3.825911 3.275945 4.611116 2.218714 4.416616 4.403979 4.340319 5.771473 5.667866 6.827891 6.765580 4.584844 5.392625 4.253448 3.527613 6.178029 6.004070 7.851068 0.000000 C13H8ClN3O6 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 0 329.6085999999998 AuxInfo=1/0/N:21,22,19,20,13,17,23,18,15,11,14,12,16,1,8,10,9,2,3,6,7,4,5/E:(1,2)(3,4)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:31ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s2s11;s11;s9s12;s10s13;s3s8s11;s14s15;s8;s18;s18;s19;s20;s1s21s22;s13;s17;s8;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605339 0.0904853 0.0759676 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= 12561 NPrTT= 65486 LenC2= 9910 LenP2D= 31628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.66D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1573.63498835088 -1573.69681125670 -0.061822905826 -1567.99288594824 5.703925308463 -1573.71261957943 -5.719733631191 -1573.92981371328 -0.217194133850 -1574.03825194012 -0.108438226833 -1573.98051649795 0.057735442168 -1574.26439386605 -0.283877368106 -1574.26843878377 -0.004044917715 -1574.27281258808 -0.004373804308 -1574.27302908936 -0.000216501283 -1574.27321768213 -0.000188592774 -1574.27326578693 -0.000048104795 -1574.27331554800 -0.000049761074 -1574.27333678329 -0.000021235285 -1574.27333890476 -0.000002121476 -1574.27339561478 -0.000056710016 -1574.27339511702 0.000000497760 -1574.27339525153 -0.000000134513 -1574.27339568299 -0.000000431460 -1574.27339600546 -0.000000322471 -1574.27339600780 -0.000000002336 -1574.27339601318 -0.000000005383 -1574.27339601337 -0.000000000191 -1574.27339601337 0.000000000004 -1574.27339601341 -0.000000000039 -1574.27339601 26 1.568193306957e+03 -7.442928888506e+03 2.427822403443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916485. IVT= 215620 IEndB= 215620 NGot= 939524096 MDV= 414898172 LenX= 414898172 LenY= 414833215 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= 32385 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710445. 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= 32385 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= 1.51D-14 1.04D-09 XBig12= 1.20D+03 1.74D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.51D-14 1.04D-09 XBig12= 1.52D+03 1.32D+01. 93 vectors produced by pass 2 Test12= 1.51D-14 1.04D-09 XBig12= 3.00D+00 2.56D-01. 93 vectors produced by pass 3 Test12= 1.51D-14 1.04D-09 XBig12= 5.82D-03 1.23D-02. 90 vectors produced by pass 4 Test12= 1.51D-14 1.04D-09 XBig12= 1.68D-06 8.58D-05. 33 vectors produced by pass 5 Test12= 1.51D-14 1.04D-09 XBig12= 1.56D-10 9.13D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.04D-09 XBig12= 2.80D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.59D-14 Solved reduced A of dimension 498 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.513 -0.813 234.549 3.894 -0.252 76.830 737.604 -11.237 611.929 29.679 -19.354 137.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2646.200S Fri Jan 5 17:25:04 2018 -100.72500 -18.82679 -18.82535 -18.82435 -18.81945 -18.81684 -18.81042 -14.23720 -14.23078 -14.10568 -10.07593 -10.04841 -10.01151 -10.01074 -10.00193 -9.99480 -9.99404 -9.99043 -9.98405 -9.95749 -9.95383 -9.94989 -9.94596 -9.20397 -7.02983 -7.01601 -7.01554 -1.13470 -1.12887 -1.03768 -1.00625 -0.97976 -0.97303 -0.92623 -0.86469 -0.83765 -0.79645 -0.79097 -0.77545 -0.72556 -0.71345 -0.68807 -0.67653 -0.65273 -0.62780 -0.59990 -0.57376 -0.55878 -0.55115 -0.53292 -0.52304 -0.50893 -0.50054 -0.49556 -0.49125 -0.47820 -0.46677 -0.46177 -0.46141 -0.45330 -0.45134 -0.43835 -0.43160 -0.42916 -0.41888 -0.41370 -0.40516 -0.38206 -0.37396 -0.35988 -0.35810 -0.35077 -0.34180 -0.30794 -0.29513 -0.29123 -0.29053 -0.28640 -0.28338 -0.27621 -0.27128 -0.26859 -0.26416 -0.26330 -0.25032 -0.23605 -0.16261 -0.15633 -0.13419 -0.08156 -0.07841 -0.06873 -0.03613 -0.03570 -0.00796 0.01452 0.04576 0.05191 0.06307 0.06529 0.07393 0.09916 0.10431 0.10918 0.11487 0.11894 0.12427 0.12896 0.13811 0.14660 0.15443 0.17223 0.18165 0.18995 0.19665 0.20076 0.20132 0.21112 0.22582 0.22945 0.23104 0.23860 0.24551 0.25441 0.26589 0.27157 0.27676 0.28234 0.28663 0.29066 0.29445 0.30036 0.30543 0.31632 0.32348 0.32911 0.33620 0.33717 0.34249 0.35063 0.35496 0.35701 0.35852 0.36753 0.37753 0.37993 0.38958 0.39072 0.39683 0.41051 0.41699 0.42936 0.44368 0.45995 0.46269 0.47129 0.48134 0.49684 0.50304 0.50871 0.51135 0.52072 0.53114 0.53560 0.54863 0.55866 0.57643 0.57879 0.57998 0.58584 0.59705 0.61224 0.62791 0.63115 0.65349 0.65580 0.66023 0.66870 0.67114 0.69550 0.70200 0.70495 0.71299 0.72425 0.74202 0.74562 0.76027 0.77435 0.78629 0.79240 0.81896 0.82476 0.85409 0.87900 0.88266 0.90711 0.92316 0.92827 0.93485 0.95345 0.97522 0.99255 0.99718 1.03596 1.03789 1.04843 1.07239 1.08289 1.08881 1.10142 1.12838 1.14670 1.17767 1.26089 1.27808 1.29381 1.32279 1.35619 1.36858 1.42003 1.43294 1.52725 1.54871 1.66316 1.69672 1.74056 1.75841 5.85346 5.88562 5.88803 8.78918 22.18600 22.26400 22.46743 22.48368 22.51046 22.52956 22.56295 22.58196 22.61670 22.64516 22.65273 22.71991 22.73183 31.30321 31.33122 31.45776 41.42369 41.43465 41.49989 41.50201 41.52771 41.54050 217.69139 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 O O O N N N C C C C C C C C C C C C C H H H H H H H H -0.033801 -0.324395 -0.378233 -0.188522 -0.149838 -0.211428 -0.185467 -0.462913 0.011066 0.013323 0.257459 -0.007510 -0.520079 0.349017 0.434985 0.247610 -0.521417 0.493786 -0.307676 -0.437991 -0.189186 -0.176977 -0.126700 0.255279 0.334670 0.335558 0.321076 0.233019 0.262451 0.263466 0.409368 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 21 22 23 Cl O O O O O O N N N C C C C C C C C C C C C C -0.033801 0.084973 -0.378233 -0.188522 -0.149838 -0.211428 -0.185467 -0.127356 0.011066 0.013323 0.257459 -0.007510 -0.264800 0.349017 0.434985 0.247610 -0.186747 0.493786 0.013400 -0.204972 0.073265 0.086489 -0.126700 0.00000 2.35655764e+00 8.14004246e-01 6.98248087e-02 3.91513248e+02 -8.12559471e-01 2.34549216e+02 3.89445729e+00 -2.52322667e-01 7.68296923e+01 -0.0014 -0.0010 -0.0007 1.6178 5.8813 6.8801 20.4437 29.0943 43.6154 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 20.4434 29.0731 43.6141 54.4043 61.5925 64.1779 108.5099 119.6735 128.3943 150.4378 161.9139 188.2812 197.1931 246.7705 304.6547 316.6164 328.7402 336.7044 345.4895 389.8108 397.1841 410.8285 429.5582 450.2332 481.4624 508.3903 515.8089 525.1685 605.2212 623.5798 636.7164 651.8107 660.3392 685.3310 702.3836 704.9989 707.1497 719.5324 769.0626 784.8507 795.5978 818.1217 843.7726 847.3741 890.3525 924.0310 926.5730 944.4172 962.5500 984.5059 995.4843 1030.3505 1076.1373 1083.5715 1117.0417 1132.0636 1173.0316 1188.6261 1202.3000 1217.8869 1247.3107 1269.7879 1293.5007 1304.6027 1329.3070 1368.3256 1377.2129 1381.0130 1405.1926 1422.1962 1428.5631 1463.7000 1479.6387 1530.6097 1571.5372 1595.9058 1603.3978 1605.3623 1644.2608 2478.0071 3122.2130 3149.3265 3171.2909 3177.5812 3185.9556 3209.6368 3541.7387 6.2048 6.7959 14.7171 12.2232 11.4159 8.6847 9.7099 10.3333 12.0526 6.5960 10.7444 9.5096 5.9619 8.9376 8.7880 6.7273 12.1031 5.4889 8.0581 10.8131 8.1660 3.0545 7.1207 8.6888 5.9082 2.9331 5.1722 4.9215 7.0958 7.1462 4.6379 1.7727 9.9117 4.8758 10.6770 4.7948 4.2014 6.1532 9.6530 7.2315 6.2202 1.3866 6.1244 1.4016 9.2663 5.7796 1.7370 1.3607 1.5191 1.3197 4.1448 1.0607 2.8418 1.9444 1.4711 3.1064 2.1504 1.1190 12.4730 4.0020 2.7866 2.5853 4.1249 1.5231 2.0125 9.1914 9.7216 7.5958 3.9458 4.0541 5.1464 3.8431 2.6009 2.3630 7.2997 4.2442 6.0117 3.8538 3.9795 1.0761 1.0909 1.0912 1.0918 1.0952 1.0930 1.0948 1.0757 0.0015 0.0034 0.0165 0.0213 0.0255 0.0211 0.0674 0.0872 0.1171 0.0880 0.1660 0.1986 0.1366 0.3207 0.4806 0.3973 0.7706 0.3666 0.5667 0.9681 0.7590 0.3037 0.7741 1.0377 0.8069 0.4467 0.8108 0.7997 1.5314 1.6372 1.1078 0.4437 2.5464 1.3493 3.1035 1.4041 1.2379 1.8770 3.3638 2.6246 2.3197 0.5468 2.5690 0.5930 4.3279 2.9075 0.8787 0.7151 0.8292 0.7536 2.4201 0.6635 1.9390 1.3451 1.0815 2.3456 1.7434 0.9315 10.6230 3.4973 2.5543 2.4559 4.0663 1.5274 2.0953 10.1394 10.8640 8.5353 4.5905 4.8313 6.1880 4.8510 3.3550 3.2617 10.6220 6.3688 9.1060 5.8517 6.3391 3.8933 6.2657 6.3767 6.4695 6.5154 6.5363 6.6452 7.9498 0.0051 1.6376 0.5743 1.5211 0.7124 0.4553 9.9063 1.2296 3.7207 0.1461 1.0994 0.9174 0.9757 0.4268 0.5804 9.2901 0.3630 1.2559 9.6736 5.1195 1.2027 0.0971 14.3814 56.4252 36.0848 34.6283 0.9752 3.4136 5.3691 1.8853 4.2558 28.3291 28.2451 27.7314 82.4898 9.9620 5.5043 1.2448 5.8005 1.3498 14.7281 42.8377 3.9853 57.7121 30.8723 28.1905 12.3983 1.2394 24.1681 0.2003 41.4412 150.2019 68.3806 28.5311 40.4615 4.2306 45.2732 1.7507 376.7932 333.7066 48.4263 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