Gaussian 09 GINC-KIMIK2072 CBGUSER 000003958 EM64L-G09RevD.01 11-Apr-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 311.0786999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,14,12,15,10,7,17,9,8,13,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:31ClClOO1NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s5s7;s8;s3s6;s7;s4s5s11;s9;s1s12;s14s15;s2s10;s10;s17;s18;s19s20;s11;s5;s12;s14;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32477.inp" -scrdir="/scratch/" chk=000003958.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 000003958 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 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 14 14 15 16 17 18 18 19 19 20 20 21 15 17 11 31 13 9 13 23 8 11 8 9 12 10 14 17 18 13 22 15 24 16 25 16 26 19 20 27 21 28 21 29 30 1.721 1.7271 1.426 0.9727 1.2325 1.4099 1.3797 1.017 1.2889 1.4522 1.4934 1.4039 1.4045 1.4914 1.4029 1.3908 1.3913 1.519 1.0962 1.3944 1.0855 1.3949 1.0881 1.3907 1.0869 1.3949 1.3949 1.0869 1.3948 1.0871 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 9 9 13 8 8 8 9 6 6 7 5 5 7 8 8 17 3 3 3 6 6 13 7 7 15 4 4 5 9 9 16 1 1 12 14 14 15 2 2 10 10 10 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 31 13 23 23 11 9 12 12 7 10 10 7 14 14 17 18 18 6 13 22 13 22 22 15 24 24 5 11 11 16 25 25 12 16 16 15 26 26 10 19 19 20 27 27 21 28 28 21 29 29 20 30 30 107.4757 127.1614 116.4277 116.2685 119.5597 121.9606 118.202 119.6106 124.7729 116.5375 118.6708 124.3552 116.5017 119.131 121.6777 117.7718 120.5504 114.7192 107.1354 105.9141 106.885 111.5004 110.6289 120.467 121.1892 118.3398 121.8016 121.9077 116.1368 120.7369 120.5378 118.6934 120.0447 120.0056 119.9406 119.9338 119.1761 120.8871 121.7456 118.5331 119.7213 119.7154 121.0952 119.1865 120.0118 120.9194 119.0688 120.0064 119.999 119.9944 119.9947 120.0122 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 31 31 31 13 13 23 23 9 9 23 23 11 11 8 8 8 9 9 12 12 8 8 12 12 8 8 9 9 6 6 7 7 5 5 7 7 8 8 18 18 8 8 17 17 3 3 6 6 22 22 7 7 24 24 9 9 25 25 1 1 12 12 2 2 10 10 10 10 27 27 17 17 28 28 18 18 29 29 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 9 9 9 9 13 13 13 13 8 8 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 13 22 7 14 7 14 4 11 4 11 7 10 3 13 22 6 10 6 10 5 14 5 14 15 24 15 24 17 18 17 18 16 25 16 25 2 19 2 19 20 27 20 27 4 5 4 5 4 5 1 16 1 16 15 26 15 26 14 26 14 26 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 30 175.4011 -66.1393 51.978 25.5189 -155.7583 -159.01 19.7128 -173.2019 11.227 11.3208 -164.2504 -2.0023 179.6023 -168.926 72.4736 -48.5433 -43.9706 134.3933 141.5249 -40.1112 9.2909 -169.4006 -176.28 5.0285 171.9265 -7.3252 -2.7111 178.0373 88.5775 -91.5003 -89.9202 90.0019 177.1298 -0.7878 -4.0772 178.0052 -0.1053 179.9198 179.9746 -0.0002 -179.9235 0.706 -0.0004 -179.3709 -14.153 161.413 109.2756 -75.1584 -129.1553 46.4107 -179.5702 -0.6692 -0.2976 178.6034 0.7232 -178.6523 178.6786 -0.6969 -179.4288 -0.0642 1.6697 -178.9657 -179.9714 0.0105 0.0043 179.9861 -0.0031 -179.8635 179.3795 -0.4809 -0.0078 179.9623 -179.9899 -0.0199 0.0072 -179.9629 179.8676 -0.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60500 LenC2= 10445 LenP2D= 33422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.40D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00759 0.01126 0.01554 0.01704 0.01782 0.01851 0.01934 0.01990 0.02093 0.02099 0.02108 0.02155 0.02157 0.02158 0.02161 0.02173 0.02179 0.02181 0.02188 0.02198 0.02204 0.02478 0.02675 0.02833 0.03705 0.07328 0.07830 0.08770 0.13510 0.15569 0.15841 0.15961 0.15999 0.15999 0.16002 0.16012 0.16072 0.16695 0.17705 0.21257 0.21845 0.22113 0.22569 0.22846 0.23158 0.23951 0.24191 0.24471 0.24796 0.24997 0.25089 0.25319 0.28066 0.29557 0.31558 0.32312 0.33073 0.34194 0.35001 0.35054 0.35156 0.35174 0.35229 0.35267 0.35320 0.35509 0.36486 0.40455 0.41016 0.41570 0.42433 0.42547 0.43916 0.44362 0.44811 0.45616 0.45845 0.46254 0.46587 0.46720 0.46905 0.48596 0.49863 0.53029 0.68292 0.87549 RFO step: Lambda=-5.20549052D-07. 1 2 3 0.00219552 0.00000325 0.00000000 0.00000280 0.00000253 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.43834 3.45899 2.70306 1.88311 2.38300 2.69070 2.63022 1.93738 2.48729 2.79846 2.82855 2.70477 2.68639 2.83599 2.68217 2.67906 2.68918 2.92941 2.09661 2.64652 2.06657 2.65686 2.07071 2.66640 2.06618 2.66132 2.66184 2.06821 2.66953 2.06678 2.67238 2.06852 2.06929 1.88550 2.22106 2.05324 2.00408 2.07729 2.13471 2.07788 2.07007 2.17944 2.02602 2.07592 2.13394 2.05653 2.09095 2.17907 2.05916 2.04460 1.94706 1.92390 1.85855 1.87205 1.94474 1.91819 2.09974 2.08385 2.09945 2.14666 2.12967 2.00674 2.11309 2.08481 2.08518 2.08341 2.07791 2.12184 2.06999 2.10748 2.10566 2.11164 2.03632 2.13370 2.12094 2.05034 2.11186 2.08208 2.09133 2.10967 2.09159 2.09281 2.09879 2.09301 2.08547 2.10463 -1.53126 0.54661 2.62660 0.70534 -2.50033 -2.54743 0.53008 -3.13044 -0.00476 0.11966 -3.03784 -0.03942 3.03673 -2.89751 1.27724 -0.82283 -0.71428 2.49447 2.46252 -0.61191 0.00620 -3.07008 3.11274 0.03645 3.09151 -0.03151 -0.01619 -3.13921 2.33620 -0.77593 -0.86673 2.30432 -3.10501 0.05165 -0.02586 3.13080 -0.05819 -3.13858 3.05416 -0.02623 -3.14074 0.01119 0.02802 -3.10323 -0.24044 2.91689 1.88259 -1.24327 -2.28374 0.87359 3.13360 -0.01565 -0.02673 3.10720 -0.00566 -3.13599 3.12086 -0.00947 -3.12255 0.00779 0.02668 -3.12616 -3.07900 0.04696 0.00388 3.12983 -0.00766 3.13583 3.12323 -0.01647 0.01765 -3.13742 -3.10814 0.01998 -0.01580 3.13942 3.12389 -0.00407 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00005 0.00011 -0.00001 0.00007 -0.00006 0.00004 0.00001 0.00005 0.00001 0.00003 0.00000 -0.00005 -0.00011 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00007 0.00000 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00011 -0.00002 0.00002 -0.00001 0.00006 -0.00008 0.00006 -0.00009 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00007 0.00007 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00007 -0.00003 -0.00005 0.00000 0.00010 0.00021 0.00001 0.00006 0.00000 0.00014 -0.00002 -0.00002 0.00002 -0.00012 -0.00009 -0.00004 -0.00005 -0.00002 -0.00002 -0.00009 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00007 -0.00002 -0.00001 0.00036 0.00003 -0.00001 0.00005 0.00015 0.00007 0.00001 -0.00006 0.00000 0.00003 0.00016 0.00016 -0.00014 0.00000 0.00005 0.00005 -0.00009 0.00036 0.00004 -0.00009 -0.00027 -0.00018 0.00015 0.00001 0.00003 -0.00003 0.00007 -0.00013 0.00009 0.00003 -0.00002 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0.00010 -0.00009 0.00003 -0.00008 0.00004 0.00014 0.00000 -0.00004 0.00006 0.00002 0.00007 0.00001 0.00006 0.00003 -0.00001 -0.00042 0.00015 0.00001 -0.00035 -0.00029 0.00012 -0.00015 0.00000 0.00023 -0.00007 -0.00009 0.00004 -0.00006 -0.00003 -0.00020 0.00004 0.00016 -0.00015 0.00001 -0.00045 0.00051 -0.00002 0.00010 0.00002 -0.00003 0.00001 -0.00026 0.00052 -0.00024 0.00003 -0.00007 0.00005 0.00003 -0.00003 0.00000 -0.00002 -0.00006 0.00007 -0.00019 0.00011 0.00010 -0.00021 0.00032 -0.00010 -0.00018 0.00026 -0.00008 0.00010 -0.00016 0.00007 0.00004 -0.00007 0.00003 -0.00262 -0.00207 -0.00221 -0.00041 -0.00130 -0.00259 -0.00348 -0.00154 -0.00005 0.00058 0.00207 -0.00041 0.00095 0.00052 0.00027 -0.00016 0.00049 -0.00091 0.00157 0.00018 0.00008 0.00099 -0.00100 -0.00009 -0.00079 -0.00093 0.00024 0.00011 -0.00122 -0.00130 0.00007 -0.00001 0.00080 0.00041 -0.00007 -0.00046 0.00029 0.00000 0.00037 0.00008 0.00003 0.00000 -0.00004 -0.00007 0.00134 -0.00013 0.00148 0.00001 0.00182 0.00035 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2.05633 2.09092 2.17891 2.05924 2.04468 1.94726 1.92395 1.85801 1.87229 1.94454 1.91844 2.09977 2.08384 2.09943 2.14646 2.13004 2.00659 2.11315 2.08473 2.08521 2.08342 2.07785 2.12189 2.06993 2.10746 2.10574 2.11144 2.03639 2.13384 2.12078 2.05062 2.11175 2.08193 2.09158 2.10957 2.09169 2.09267 2.09882 2.09301 2.08543 2.10466 -1.53146 0.54688 2.62687 0.70464 -2.50152 -2.54967 0.52736 -3.13168 -0.00434 0.11991 -3.03594 -0.04094 3.03991 -2.89637 1.27803 -0.82236 -0.71275 2.49119 2.46445 -0.61480 0.00603 -3.06976 3.11217 0.03638 3.09130 -0.03210 -0.01602 -3.13943 2.33256 -0.77969 -0.86596 2.30496 -3.10455 0.05193 -0.02586 3.13062 -0.05822 -3.13863 3.05426 -0.02615 -3.14055 0.01118 0.02810 -3.10336 -0.23934 2.91636 1.88412 -1.24337 -2.28216 0.87354 3.13349 -0.01585 -0.02645 3.10739 -0.00568 -3.13598 3.12102 -0.00928 -3.12252 0.00780 0.02680 -3.12607 -3.07910 0.04684 0.00379 3.12972 -0.00788 3.13573 3.12322 -0.01636 0.01759 -3.13751 -3.10818 0.01991 -0.01559 3.13966 3.12398 -0.00395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000030 0.007811 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318436e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 14 14 15 16 17 18 18 19 19 20 20 21 15 17 11 31 13 9 13 23 8 11 8 9 12 10 14 17 18 13 22 15 24 16 25 16 26 19 20 27 21 28 21 29 30 1.8195 1.8304 1.4304 0.9965 1.261 1.4239 1.3919 1.0252 1.3162 1.4809 1.4968 1.4313 1.4216 1.5007 1.4193 1.4177 1.4231 1.5502 1.1095 1.4005 1.0936 1.4059 1.0958 1.411 1.0934 1.4083 1.4086 1.0944 1.4127 1.0937 1.4142 1.0946 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 9 9 13 8 8 8 9 6 6 7 5 5 7 8 8 17 3 3 3 6 6 13 7 7 15 4 4 5 9 9 16 1 1 12 14 14 15 2 2 10 10 10 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 31 13 23 23 11 9 12 12 7 10 10 7 14 14 17 18 18 6 13 22 13 22 22 15 24 24 5 11 11 16 25 25 12 16 16 15 26 26 10 19 19 20 27 27 21 28 28 21 29 29 20 30 30 108.0313 127.2574 117.6422 114.8253 119.0198 122.3097 119.0539 118.6065 124.8728 116.0826 118.9413 122.2655 117.8304 119.8027 124.8515 117.9811 117.1471 111.558 110.2315 106.4869 107.2606 111.4257 109.9044 120.306 119.3955 120.2899 122.9947 122.021 114.9778 121.0712 119.451 119.4722 119.3708 119.0556 121.5722 118.6015 120.75 120.6453 120.9882 116.6725 122.2523 121.5207 117.4761 121.0005 119.2943 119.8243 120.8752 119.8394 119.9089 120.2515 119.9204 119.4888 120.5863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 31 31 31 13 13 23 23 9 9 23 23 11 11 8 8 8 9 9 12 12 8 8 12 12 8 8 9 9 6 6 7 7 5 5 7 7 8 8 18 18 8 8 17 17 3 3 6 6 22 22 7 7 24 24 9 9 25 25 1 1 12 12 2 2 10 10 10 10 27 27 17 17 28 28 18 18 29 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 9 9 9 9 13 13 13 13 8 8 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 13 22 7 14 7 14 4 11 4 11 7 10 3 13 22 6 10 6 10 5 14 5 14 15 24 15 24 17 18 17 18 16 25 16 25 2 19 2 19 20 27 20 27 4 5 4 5 4 5 1 16 1 16 15 26 15 26 14 26 14 26 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 -87.7347 31.3186 150.4932 40.413 -143.2586 -145.9571 30.3712 -179.3611 -0.2726 6.8559 -174.0556 -2.2588 173.992 -166.0149 73.1803 -47.1445 -40.9253 142.9228 141.092 -35.06 0.3553 -175.9028 178.3467 2.0886 177.1306 -1.8052 -0.9274 -179.8633 133.8544 -44.4575 -49.6602 132.0279 -177.9039 2.9594 -1.4816 179.3817 -3.3342 -179.8273 174.9904 -1.5026 -179.9514 0.6412 1.6054 -177.8021 -13.7761 167.1256 107.8642 -71.2341 -130.8487 50.053 179.5423 -0.8968 -1.5314 178.0295 -0.3243 -179.6792 178.8123 -0.5426 -178.9092 0.4464 1.5286 -179.1158 -176.4134 2.6904 0.2223 179.3262 -0.4387 179.6698 178.948 -0.9435 1.0111 -179.7612 -178.0831 1.1446 -0.9052 179.8757 178.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.0786999999998 AuxInfo=1/0/N:20,21,18,19,16,14,12,15,10,7,17,9,8,13,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:31ClClOO1NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s5s7;s8;s3s6;s7;s4s5s11;s9;s1s12;s14s15;s2s10;s10;s17;s18;s19s20;s11;s5;s12;s14;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.767634 0.000000 7.974602 5.565681 0.000000 8.078495 4.726056 2.626416 0.000000 5.932659 4.084723 3.616334 2.283578 0.000000 6.307990 3.565188 2.423693 3.271871 3.013059 0.000000 4.012673 3.721098 4.267514 4.273694 2.488524 2.467135 0.000000 5.180334 3.089157 3.604296 4.026409 2.998255 1.288873 1.493354 0.000000 4.526691 4.067513 4.295690 3.605037 1.409909 3.091056 1.403893 2.533878 0.000000 5.415149 2.728528 4.778053 5.227538 4.301568 2.367067 2.567369 1.491377 3.745122 0.000000 6.649756 4.572271 1.426045 2.409483 2.461177 1.452155 2.857526 2.369942 2.920481 3.726091 0.000000 2.703481 4.546048 5.453253 5.660125 3.748995 3.615188 1.404529 2.487016 2.427379 3.003158 4.096581 0.000000 6.889357 4.238412 2.370131 1.232493 1.379673 2.386966 3.076821 2.963959 2.498280 4.296607 1.519032 4.450975 0.000000 3.996463 5.033503 5.538963 4.657644 2.391873 4.475028 2.420010 3.799727 1.402863 4.847167 4.218027 2.782874 3.679043 0.000000 1.720952 5.455379 6.455596 6.370202 4.212482 4.846209 2.429602 3.774318 2.805845 4.318780 5.086052 1.394366 5.194490 2.411546 0.000000 2.699891 5.655616 6.497994 5.952410 3.685862 5.193985 2.800657 4.285220 2.431842 5.083752 5.140312 2.411207 4.885687 1.394853 1.390689 0.000000 6.126256 1.727074 5.579508 5.528713 4.723420 3.238728 3.427332 2.517369 4.330631 1.390826 4.572156 3.912859 4.788103 5.353058 5.049392 5.663651 0.000000 5.400700 4.019026 5.435100 6.364259 5.437910 3.208333 3.374891 2.468530 4.725476 1.391315 4.520804 3.345155 5.385282 5.719812 4.661350 5.697333 2.416059 0.000000 6.754918 2.688848 6.801932 6.864444 6.107881 4.486536 4.665559 3.790069 5.646934 2.409094 5.881066 4.880992 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 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 0.74381 1.22404 0.97444 1.00969 1.08882 0.92339 1.79998 1.78764 1.80131 0.22723 0.22794 0.22742 0.89185 0.73801 0.90550 0.88169 0.61237 0.92675 0.74382 1.22404 0.97460 1.00935 1.09023 0.92398 1.79702 1.80085 1.79085 0.22723 0.22738 0.22776 0.85644 0.90016 0.77793 0.80869 0.91608 0.68928 1.13231 0.85944 0.94865 0.89469 1.05554 1.12020 1.28364 0.25164 0.36824 0.47147 1.13250 0.85918 0.97686 0.83822 1.04469 1.12649 1.21873 0.33359 0.26619 0.38169 1.15911 0.83107 0.82490 0.73170 1.08156 0.98921 1.06966 0.35031 0.08005 0.29386 1.15977 0.83022 0.88816 0.76388 0.97452 1.09540 0.84781 -0.02403 0.16071 0.22287 1.17426 0.81382 0.75007 0.40475 0.87892 0.92024 0.84214 -0.06545 -0.13612 0.10892 1.17435 0.81379 0.76274 0.45383 0.91984 0.87965 0.78319 -0.00451 0.15753 0.22890 1.17431 0.81386 0.76113 0.31662 0.89034 0.86583 0.84584 -0.05842 -0.03342 0.08919 1.17426 0.81375 0.75384 0.36927 0.90794 0.81884 0.91155 -0.14417 0.16124 -0.32479 1.17428 0.81412 0.74476 0.57406 0.85445 0.84175 0.89949 0.11495 0.11548 0.11189 1.17432 0.81387 0.75066 0.55722 0.91073 0.90726 0.81958 0.19119 -0.05185 0.22621 1.17447 0.81399 0.79258 0.24565 0.79250 0.84414 0.87981 0.16494 0.10991 0.15734 1.17431 0.81404 0.74850 0.54895 0.89522 0.91515 0.83537 0.19782 0.05748 0.23211 1.17432 0.81392 0.74586 0.64439 0.90846 0.84089 0.86484 0.09226 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-23.5273 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 0 311.0786999999998 AuxInfo=1/0/N:20,21,18,19,16,14,12,15,10,7,17,9,8,13,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:31ClClOO1NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s5s7;s8;s3s6;s7;s4s5s11;s9;s1s12;s14s15;s2s10;s10;s17;s18;s19s20;s11;s5;s12;s14;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300580 0.000000 8.041495 6.554981 0.000000 8.247600 5.915478 2.742254 0.000000 6.055702 4.364824 3.691225 2.332177 0.000000 6.431094 4.301173 2.407432 3.337190 3.014355 0.000000 4.119934 3.218674 4.291334 4.358133 2.500383 2.495138 0.000000 5.295030 3.236386 3.614145 4.110577 2.992089 1.316217 1.496806 0.000000 4.633429 3.814377 4.316621 3.667009 1.423859 3.121216 1.431302 2.565003 0.000000 5.521392 2.834152 4.770718 5.364481 4.340952 2.391987 2.581995 1.500742 3.827756 0.000000 6.746059 5.297209 1.430397 2.462976 2.482437 1.480884 2.891622 2.411756 2.921132 3.771681 0.000000 2.787727 3.465105 5.479486 5.757258 3.776233 3.666170 1.421576 2.515550 2.453141 3.014158 4.143546 0.000000 7.024883 5.089192 2.445951 1.261029 1.391855 2.440979 3.136036 3.030389 2.522734 4.407689 1.550177 4.520744 0.000000 4.097135 4.471459 5.529771 4.710566 2.434933 4.512886 2.466283 3.853583 1.419346 4.971152 4.194302 2.817786 3.689301 0.000000 1.819492 4.189996 6.445292 6.441183 4.236394 4.882528 2.447752 3.806064 2.814049 4.372219 5.090688 1.400478 5.231578 2.422179 0.000000 2.791974 4.647411 6.494404 6.024753 3.736403 5.249692 2.856764 4.351878 2.459885 5.205844 5.139092 2.453871 4.920092 1.405950 1.410997 0.000000 5.504891 1.830420 6.011095 6.133279 4.902058 3.606459 3.210745 2.587226 4.320165 1.417698 4.924558 3.382447 5.237597 5.262259 4.532047 5.364105 0.000000 6.330124 4.132941 4.967998 6.145357 5.465804 2.898727 3.723857 2.506251 5.017627 1.423050 4.300302 4.006886 5.264903 6.185722 5.393284 6.356805 2.424041 0.000000 6.254546 2.765513 7.153245 7.416592 6.301535 4.781316 4.560623 3.876936 5.714699 2.474694 6.183027 4.516318 6.579716 6.593918 5.600436 6.557331 1.408307 2.819731 0.000000 6.994474 4.634210 6.291561 7.425445 6.751429 4.264334 4.934990 3.818522 6.260820 2.470852 5.691101 5.001132 6.599847 7.356187 6.320326 7.395907 2.807201 1.408586 2.447117 0.000000 6.953770 4.092522 7.273256 7.990028 7.108705 5.045043 5.273968 4.355401 6.553137 2.856262 6.504310 5.210270 7.169526 7.530442 6.405562 7.480003 2.434296 2.442595 1.412657 1.414164 0.000000 6.104338 5.618812 2.043954 3.229926 2.705242 2.150424 2.710291 2.673650 2.737027 4.081224 1.109479 3.730828 2.192047 3.792172 4.529782 4.584528 5.255683 4.595059 6.528353 6.001449 6.841177 0.000000 6.559421 4.708879 4.470951 2.515023 1.025216 3.956728 3.347533 3.914335 2.105458 5.164855 3.402388 4.515575 2.046106 2.645337 4.768250 4.024757 5.542344 6.357643 6.918911 7.592094 7.836199 3.653744 0.000000 2.916027 3.617586 5.853356 6.463417 4.670183 3.887871 2.177825 2.708924 3.445306 2.703146 4.626356 1.093583 5.239322 3.911218 2.168456 3.441848 3.059525 3.428747 3.954577 4.243955 4.461896 4.260152 5.466747 0.000000 4.958092 5.237678 5.919666 4.712189 2.641130 5.228340 3.456765 4.738272 2.178223 5.923549 4.692476 3.913540 3.902801 1.095772 3.416873 2.166418 6.191123 7.154649 7.535633 8.350479 8.516038 4.337473 2.466482 5.006987 0.000000 2.925079 5.492390 7.460643 6.878406 4.611992 6.329559 3.950104 5.444870 3.452846 6.261727 6.138941 3.442607 5.838044 2.178101 2.181545 1.093378 6.332787 7.406167 7.465365 8.400645 8.423323 5.533635 4.740726 4.341435 2.504164 0.000000 6.692484 4.988946 4.295832 5.914842 5.482680 2.630131 3.917004 2.655894 5.134056 2.158713 3.861106 4.314689 5.065886 6.350180 5.696435 6.600742 3.407681 1.094449 3.913802 2.184021 3.441880 4.109103 6.439783 3.815530 7.282915 7.660012 0.000000 6.567908 2.858261 8.094938 8.103301 6.898256 5.711339 5.262279 4.755729 6.300748 3.456940 7.070891 5.134208 7.305790 7.046664 6.044663 6.944778 2.170611 3.913133 1.093690 3.444102 2.185741 7.423917 7.401154 4.633840 7.941024 7.765910 5.006948 0.000000 7.778832 5.728288 6.715013 8.131433 7.627899 4.940684 5.837555 4.678703 7.171758 3.457601 6.304683 5.880402 7.350050 8.286096 7.197431 8.311537 3.901774 2.172534 3.440710 1.094613 2.181228 6.594703 8.504707 5.066921 9.284646 9.313112 2.518148 4.353326 0.000000 7.709764 4.936327 8.297072 9.035329 8.185001 6.113076 6.342258 5.450355 7.621318 3.951243 7.578127 6.193114 8.246291 8.558173 7.327417 8.441620 3.425199 3.438869 2.172000 2.185137 1.095019 7.918728 8.889428 5.387791 9.546586 9.346247 4.355151 2.513045 2.522815 0.000000 8.726007 6.708274 0.996496 2.250533 3.792947 2.811345 4.799544 4.058138 4.683970 5.153922 1.980267 6.095247 2.415355 5.920492 7.056646 7.008493 6.283908 5.413556 7.411118 6.680390 7.584653 2.828790 4.414207 6.512549 6.204084 7.968541 4.833047 8.300108 7.125885 8.590103 0.000000 0.2673146 0.2488649 0.1618200 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= 239 239 239 239 239 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 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= 11935 NPrTT= 60500 LenC2= 10394 LenP2D= 33192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.30D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1756.00004454158 -1755.85687012684 0.143174414743 -1756.19023557396 -0.333365447121 -1756.28410704053 -0.093871466563 -1756.37536086337 -0.091253822846 -1756.37992542674 -0.004564563372 -1756.38074731071 -0.000821883963 -1756.38090645358 -0.000159142872 -1756.38092448838 -0.000018034798 -1756.38094935184 -0.000024863467 -1756.38095056798 -0.000001216139 -1756.38094984953 0.000000718450 -1756.38095281572 -0.000002966185 -1756.38095296740 -0.000000151687 -1756.38095297148 -0.000000004078 -1756.38095297181 -0.000000000327 -1756.38095297178 0.000000000028 -1756.38095297174 0.000000000041 -1756.38095297 18 1.751174855050e+03 -7.892973676017e+03 2.507003453763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203112 IEndB= 203112 NGot= 402653184 MDV= 402527475 LenX= 402527475 LenY= 402466518 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. 1.98159969e-01 2.26350642e+00 -3.72331285e-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 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 -0.017550181 0.039631684 -0.012615914 0.026261719 -0.010613401 0.030920167 -0.031027765 -0.017135847 -0.011412265 0.019605398 -0.026950570 0.017014007 -0.010719038 0.012865631 0.001854108 0.004711399 -0.032994178 -0.014625290 -0.018859499 -0.008928767 -0.006966337 0.005175341 0.008442269 0.003868143 0.017128294 -0.004566401 0.005555079 0.022785181 0.003434544 -0.007031404 0.001478389 0.008841895 -0.001408373 -0.002947877 0.007514971 0.000633385 0.003051208 0.011142883 0.000901641 0.004593236 0.009212709 -0.000235585 0.005418178 -0.028009059 0.002458430 0.013787103 0.004331499 0.010398284 -0.022838831 0.007343244 -0.014734600 -0.009835146 0.003550302 -0.008778570 -0.009115222 -0.002621452 0.009905623 -0.007608796 0.003612561 -0.011229989 -0.008995968 0.000760662 0.000667327 0.002047632 0.017804547 -0.001515456 0.002437666 -0.003267841 0.006432770 -0.005454209 -0.002681158 -0.000772198 0.004661887 -0.001259131 0.002656386 0.000974881 0.005153169 0.001256497 0.004732324 -0.000479663 -0.004197045 0.000371073 -0.001910721 0.005515280 -0.003580374 0.001474390 -0.004765558 -0.005828126 -0.000077140 0.001753933 0.015140124 -0.003621631 -0.001502477 0.039631684 0.012073936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.42200210175 -1756.42204372643 -0.000041624678 -1756.42204187729 0.000001849141 -1756.42204415628 -0.000002278996 -1756.42204419573 -0.000000039451 -1756.42204421197 -0.000000016233 -1756.42204421430 -0.000000002338 -1756.42204421436 -0.000000000056 -1756.42204421434 0.000000000022 -1756.42204421440 -0.000000000063 -1756.42204421 10 1.749847969287e+03 -7.848287744881e+03 2.485426354727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203112 IEndB= 203112 NGot= 402653184 MDV= 402527475 LenX= 402527475 LenY= 402466518 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. (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 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 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 V V V V V -100.719641 -100.715434 -18.771098 -18.764889 -14.070795 -14.019769 -10.031962 -10.000188 -9.993402 -9.989151 -9.984847 -9.981562 -9.959400 -9.949481 -9.948117 -9.947546 -9.946261 -9.933783 -9.932921 -9.929379 -9.926982 -9.198619 -9.194446 -7.024505 -7.020167 -7.010594 -7.010219 -7.006552 -7.006110 -0.990426 -0.944804 -0.902419 -0.867283 -0.831444 -0.822324 -0.782263 -0.772807 -0.733661 -0.714019 -0.699246 -0.683824 -0.661978 -0.626787 -0.594791 -0.577789 -0.566064 -0.557460 -0.536622 -0.514705 -0.488979 -0.479148 -0.470694 -0.455838 -0.447020 -0.443309 -0.433459 -0.423722 -0.421089 -0.401785 -0.397121 -0.390667 -0.383146 -0.372682 -0.370722 -0.363853 -0.357882 -0.339598 -0.333763 -0.324012 -0.314373 -0.302892 -0.292519 -0.285735 -0.282621 -0.275733 -0.262268 -0.254476 -0.241782 -0.238122 -0.232503 -0.230233 -0.220462 -0.107807 -0.081369 -0.074022 -0.059700 -0.046523 -0.032827 -0.029054 -0.017968 0.040162 0.060078 0.063821 0.081040 0.083297 0.099707 0.107733 0.114302 0.120584 0.122675 0.128216 0.133996 0.137769 0.154576 0.164566 0.173323 0.176906 0.183615 0.185436 0.194481 0.201231 0.209853 0.224841 0.233201 0.246193 0.247775 0.251768 0.254530 0.266748 0.270981 0.281633 0.289511 0.299614 0.301373 0.314948 0.321488 0.326532 0.329993 0.337636 0.340824 0.342934 0.348486 0.353686 0.363907 0.367301 0.371244 0.373490 0.378675 0.384453 0.388297 0.397656 0.401283 0.406305 0.408676 0.424221 0.431137 0.435073 0.437316 0.455652 0.469888 0.486797 0.489289 0.498576 0.501915 0.511467 0.514953 0.535029 0.541069 0.549836 0.580933 0.585898 0.593792 0.596228 0.600279 0.610648 0.617917 0.622183 0.639618 0.659986 0.671086 0.679699 0.684734 0.695969 0.709016 0.733010 0.749325 0.761478 0.764466 0.782746 0.801439 0.805538 0.816578 0.828896 0.840587 0.857528 0.870459 0.895500 0.906685 0.911324 0.922911 0.926222 0.932486 0.945863 0.957033 0.981803 0.997935 1.017084 1.030804 1.040901 1.092756 1.094370 1.106588 1.116060 1.130198 1.153070 1.179251 1.195909 1.225495 1.268641 1.298007 1.316314 1.404526 1.442881 1.453519 1.480546 1.630481 1.729494 5.859945 5.882766 5.892601 5.895556 5.902707 5.941118 8.803390 8.854535 22.227323 22.383232 22.420634 22.501579 22.522015 22.534969 22.552554 22.560098 22.620493 22.640174 22.657538 22.670345 22.673822 22.748799 22.757671 31.474079 31.537307 41.509578 41.535590 217.707732 217.764542 137.016873 137.016823 29.117492 29.117303 22.044265 22.045058 15.956413 15.958493 15.955485 15.955973 15.955266 15.953748 15.953281 15.954612 15.954322 15.953326 15.953160 15.954490 15.956003 15.954292 15.955594 21.398159 21.398198 20.478983 20.479211 20.497669 20.497728 20.497427 20.497484 2.387056 2.553405 2.003105 2.020699 1.902052 1.932137 2.325885 2.281296 1.695149 1.659416 2.073210 1.976581 1.844621 1.696203 1.589148 1.668349 1.600161 1.634120 1.459879 1.506605 1.449036 1.468832 1.579837 1.434472 1.480969 1.646362 1.430643 1.482518 1.423910 1.565401 1.492939 1.409788 2.102480 1.373776 1.901904 1.191032 1.490122 1.578712 1.476173 1.686008 1.693764 1.741333 2.065998 2.388423 2.227300 2.015486 1.542667 1.707085 2.249776 1.721834 1.776525 1.995584 1.897087 1.658013 1.747783 1.512592 1.514151 2.002002 2.556798 2.651921 1.925005 1.453880 1.722051 1.844692 1.815597 1.612020 1.389788 1.405874 1.242162 1.209861 1.575383 1.280570 1.587237 1.327086 2.213458 1.571168 2.101575 1.516030 2.047432 1.669236 1.345496 1.453577 1.399703 1.428572 1.751868 1.378850 1.585305 1.434693 1.369639 1.721564 1.365121 1.437403 1.952436 1.659618 1.868817 1.893317 1.465408 1.923624 1.607083 1.978283 1.812452 1.722448 1.746581 1.650428 1.807646 1.733769 1.932855 2.052153 2.044268 1.784066 2.010261 1.910226 1.797101 1.990547 1.943851 2.040113 2.006929 2.043252 2.177724 2.007250 2.677881 2.319677 2.082289 2.581341 2.647692 2.376130 2.134832 1.886542 2.566233 2.677222 2.405717 1.967368 2.809154 2.263158 2.847072 2.792335 2.267589 2.222683 2.791091 2.616881 2.634700 3.062980 2.601065 2.632528 2.609279 2.915120 2.680666 2.555500 2.631228 2.779586 2.739996 2.623922 2.394166 2.780476 2.728829 2.713794 2.686176 2.799709 2.863853 2.815968 2.872504 2.763603 2.798234 2.937481 2.921460 2.884155 2.982287 2.963569 2.977958 2.842626 3.272848 2.993335 2.991808 2.773602 3.005551 2.819420 2.728624 3.139469 3.197885 2.976271 2.998444 2.919855 3.311390 3.294702 3.214901 4.213790 5.098704 5.005823 16.518298 16.517717 16.538871 16.553024 16.578107 16.513372 34.869698 34.892386 57.410741 57.404778 57.407949 57.407436 57.408105 57.392891 57.403116 57.403886 57.408023 57.397914 57.398746 57.393434 57.395172 57.383355 57.383895 80.072661 80.068456 105.847360 105.845916 561.936784 561.994534 1.749847969287D+03 PT5918.800S 2017-04-11T18:15:50.000+02:00 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 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 0.008126 0.014315 -0.385821 -0.178136 -0.411429 0.080689 0.308451 -0.169324 0.334729 0.558270 -0.245250 -0.299180 0.024669 -0.418934 -0.234188 -0.206886 -0.406657 -0.382071 -0.225596 -0.252270 -0.226508 0.236394 0.332194 0.279027 0.244915 0.262218 0.262899 0.257586 0.241448 0.241879 0.354443 0.00000 -14.01977 -10.03196 -10.00019 -9.99340 -9.98915 -9.98485 -9.98156 -9.95940 -9.94948 -9.94812 -9.94755 -9.94626 -9.93378 -9.93292 -9.92938 -9.92698 -9.19862 -9.19445 -7.02450 -7.02017 -7.01059 -7.01022 -7.00655 -7.00611 -0.99043 -0.94480 -0.90242 -0.86728 -0.83144 -0.82232 -0.78226 -0.77281 -0.73366 -0.71402 -0.69925 -0.68382 -0.66198 -0.62679 -0.59479 -0.57779 -0.56606 -0.55746 -0.53662 -0.51470 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0.67109 0.67970 0.68473 0.69597 0.70902 0.73301 0.74932 0.76148 0.76447 0.78275 0.80144 0.80554 0.81658 0.82890 0.84059 0.85753 0.87046 0.89550 0.90669 0.91132 0.92291 0.92622 0.93249 0.94586 0.95703 0.98180 0.99793 1.01708 1.03080 1.04090 1.09276 1.09437 1.10659 1.11606 1.13020 1.15307 1.17925 1.19591 1.22550 1.26864 1.29801 1.31631 1.40453 1.44288 1.45352 1.48055 1.63048 1.72949 5.85995 5.88277 5.89260 5.89556 5.90271 5.94112 8.80339 8.85453 22.22732 22.38323 22.42063 22.50158 22.52201 22.53497 22.55255 22.56010 22.62049 22.64017 22.65754 22.67035 22.67382 22.74880 22.75767 31.47408 31.53731 41.50958 41.53559 217.70773 217.76454 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97472 1.01013 1.09008 0.92800 1.79946 1.78555 1.80241 0.22757 0.22859 0.22769 0.88148 0.70514 0.91524 0.89678 0.63064 0.96861 0.74384 1.22401 0.97489 1.00971 1.08865 0.93408 1.79779 1.80144 1.78817 0.22759 0.22774 0.22852 0.86103 0.90286 0.73688 0.85837 0.95349 0.69091 1.13234 0.85943 0.94927 0.89372 1.32412 0.99471 1.12934 0.50582 0.21721 0.39899 1.13254 0.85916 0.97627 0.85617 1.05627 1.06980 1.24556 0.34757 0.26156 0.42264 1.15913 0.83110 0.82267 0.74420 1.10228 0.99077 1.03180 0.37426 0.10554 0.25566 1.15989 0.83012 0.89127 0.80094 0.96388 1.05306 0.86249 0.03138 0.18954 0.22111 1.17433 0.81380 0.74838 0.46131 0.87506 0.90985 0.82467 -0.08599 -0.12519 0.15288 1.17440 0.81381 0.76515 0.41515 0.90804 0.86204 0.79300 -0.01497 0.11351 0.20062 1.17435 0.81392 0.75805 0.36065 0.89112 0.84171 0.84301 -0.08119 -0.05319 0.13102 1.17433 0.81382 0.75005 0.43771 0.90108 0.81282 0.89461 -0.11206 0.17988 -0.30853 1.17437 0.81410 0.74349 0.59399 0.83059 0.88016 0.84958 0.07644 0.18863 0.12137 1.17436 0.81391 0.75137 0.57484 0.92621 0.89904 0.79522 0.19984 -0.03339 0.21304 1.17457 0.81403 0.79366 0.26341 0.77895 0.83052 0.86513 0.15130 0.08297 0.18924 1.17435 0.81405 0.74935 0.56055 0.90770 0.90429 0.81317 0.18173 0.05393 0.23880 1.17447 0.81396 0.74650 0.66683 0.89777 0.79582 0.84874 0.02798 -0.03795 0.19700 1.17439 0.81407 0.75550 0.53801 0.87927 0.94273 0.79006 0.02837 0.11107 0.17810 1.17450 0.81375 0.74084 0.75908 0.89789 0.82501 0.80402 0.07281 0.24151 -0.00160 1.17442 0.81397 0.75712 0.56158 0.92595 0.75504 0.92018 0.04340 0.20314 0.20434 1.17438 0.81407 0.75393 0.51864 0.89687 0.78448 0.93520 -0.01584 0.21592 0.14595 1.17440 0.81414 0.75474 0.52823 0.92210 0.77296 0.91518 0.03530 0.23353 0.08457 1.17443 0.81414 0.75789 0.53931 0.94457 0.76057 0.89305 0.14200 0.21384 -0.01701 0.50976 0.21998 0.48686 0.17831 0.50932 0.20617 0.51244 0.23854 0.51028 0.22542 0.51071 0.21624 0.51090 0.22942 0.51431 0.24667 0.51428 0.24631 0.47297 0.15453 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 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 -0.039948 -0.049960 -0.404963 -0.227544 -0.417417 -0.003671 0.250912 -0.030751 0.320549 0.456278 -0.272713 -0.314440 0.056220 -0.397916 -0.131132 -0.211572 -0.327801 -0.359136 -0.223598 -0.235160 -0.222800 0.270257 0.334827 0.284507 0.249019 0.264300 0.273050 0.259678 0.239014 0.239414 0.372498 0.00000 -4.82100993e-01 1.25213587e+00 6.76752368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2254 3.1826 1.7201 3.8196 -114.1538 -149.2240 -136.7315 14.3965 11.0658 -0.4371 19.2160 -15.8543 -3.3617 14.3965 11.0658 -0.4371 -57.7081 -142.2910 -24.7283 3.6060 -10.4632 13.6370 -4.4733 -34.6714 -6.9246 0.3551 -3667.2152 -3821.7544 -1293.4820 209.6764 168.8921 75.0421 -270.9794 162.4992 -383.8929 -1385.5530 -826.1395 -862.1137 -49.7095 54.2246 43.2137 0 -1756.4220442 4.863E-9 6.707E-5 14.2866067,-11.7872476,-2.4993591,10.7034326,8.2271308,-0.3249661 C01 [X(C15H10Cl2N2O2)] -0.482101 1.2521359 0.6767524 @ 0.000004936 0.000002566 0.000003611 0.000020097 -0.000006379 -0.000007749 0.000081198 -0.000040749 -0.000028687 0.000044118 0.000005057 -0.000004224 -0.000089108 0.000145156 0.000089204 0.000093849 -0.000077637 0.000017796 0.000021181 -0.000076470 0.000101503 -0.000073314 0.000212397 -0.000357860 0.000035648 -0.000040910 -0.000011798 -0.000023052 -0.000075784 0.000109091 -0.000057043 0.000026240 0.000212267 0.000002041 0.000079084 0.000044796 -0.000079511 -0.000150535 -0.000144309 0.000006188 0.000060904 0.000015950 -0.000052764 -0.000029260 -0.000039914 0.000036953 -0.000039875 0.000030768 -0.000045400 -0.000016369 -0.000019386 0.000071949 -0.000020756 -0.000003371 0.000015323 0.000022367 0.000042950 -0.000010666 0.000026219 0.000017249 0.000000116 -0.000004603 -0.000011868 -0.000021038 0.000001323 -0.000015731 0.000042526 -0.000002143 -0.000041049 0.000007421 -0.000000817 -0.000004549 0.000004272 -0.000005473 0.000010899 0.000001822 -0.000003306 0.000010316 -0.000008040 0.000002463 0.000000630 -0.000014747 -0.000004925 -0.000005517 0.000005335 0.000003873 -0.000012564 0.000000734 -0.000005708 0.000002344 -0.000021023 0.000014051 -0.000000796 311.0786999999998 AuxInfo=1/0/N:20,21,18,19,16,14,12,15,10,7,17,9,8,13,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:31ClClOO1NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s5s7;s8;s3s6;s7;s4s5s11;s9;s1s12;s14s15;s2s10;s10;s17;s18;s19s20;s11;s5;s12;s14;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000003958 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0786999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,14,12,15,10,7,17,9,8,13,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:31ClClOO1NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s5s7;s8;s3s6;s7;s4s5s11;s9;s1s12;s14s15;s2s10;s10;s17;s18;s19s20;s11;s5;s12;s14;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23777.inp" -scrdir="/scratch/" chk=000003958-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 000003958 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 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000305 0.000081 0.018376 0.006351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.617434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.5913415164 246 568 246 82 82 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 0 311.0786999999998 AuxInfo=1/0/N:20,21,18,19,16,14,12,15,10,7,17,9,8,13,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:31ClClOO1NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s5s7;s8;s3s6;s7;s4s5s11;s9;s1s12;s14s15;s2s10;s10;s17;s18;s19s20;s11;s5;s12;s14;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300580 0.000000 8.041494 6.554981 0.000000 8.247599 5.915478 2.742254 0.000000 6.055702 4.364825 3.691224 2.332177 0.000000 6.431094 4.301173 2.407431 3.337191 3.014356 0.000000 4.119934 3.218675 4.291334 4.358132 2.500383 2.495139 0.000000 5.295031 3.236386 3.614145 4.110577 2.992089 1.316217 1.496806 0.000000 4.633429 3.814377 4.316621 3.667008 1.423859 3.121217 1.431301 2.565002 0.000000 5.521392 2.834152 4.770717 5.364481 4.340953 2.391987 2.581995 1.500742 3.827755 0.000000 6.746059 5.297209 1.430396 2.462976 2.482438 1.480884 2.891623 2.411756 2.921132 3.771681 0.000000 2.787727 3.465106 5.479486 5.757258 3.776234 3.666171 1.421577 2.515550 2.453141 3.014157 4.143546 0.000000 7.024882 5.089192 2.445951 1.261029 1.391855 2.440980 3.136036 3.030389 2.522734 4.407689 1.550178 4.520744 0.000000 4.097135 4.471460 5.529771 4.710566 2.434932 4.512887 2.466283 3.853583 1.419346 4.971152 4.194302 2.817787 3.689301 0.000000 1.819491 4.189998 6.445292 6.441183 4.236394 4.882529 2.447753 3.806065 2.814049 4.372220 5.090689 1.400479 5.231579 2.422180 0.000000 2.791974 4.647412 6.494403 6.024753 3.736403 5.249693 2.856764 4.351878 2.459886 5.205845 5.139093 2.453872 4.920092 1.405950 1.410997 0.000000 5.504891 1.830420 6.011095 6.133280 4.902059 3.606459 3.210746 2.587226 4.320165 1.417699 4.924558 3.382448 5.237597 5.262259 4.532048 5.364106 0.000000 6.330124 4.132941 4.967998 6.145357 5.465804 2.898726 3.723858 2.506251 5.017627 1.423050 4.300302 4.006886 5.264903 6.185722 5.393284 6.356805 2.424041 0.000000 6.254546 2.765513 7.153245 7.416592 6.301536 4.781316 4.560623 3.876936 5.714698 2.474694 6.183027 4.516317 6.579716 6.593918 5.600437 6.557331 1.408307 2.819731 0.000000 6.994474 4.634210 6.291560 7.425444 6.751429 4.264333 4.934990 3.818522 6.260819 2.470851 5.691101 5.001132 6.599846 7.356187 6.320326 7.395907 2.807200 1.408586 2.447116 0.000000 6.953771 4.092522 7.273256 7.990028 7.108706 5.045043 5.273969 4.355401 6.553137 2.856262 6.504310 5.210270 7.169526 7.530442 6.405563 7.480004 2.434296 2.442595 1.412657 1.414164 0.000000 6.104338 5.618812 2.043953 3.229925 2.705242 2.150424 2.710291 2.673650 2.737027 4.081223 1.109479 3.730828 2.192047 3.792172 4.529782 4.584528 5.255684 4.595059 6.528352 6.001449 6.841178 0.000000 6.559421 4.708880 4.470950 2.515023 1.025216 3.956728 3.347533 3.914335 2.105458 5.164855 3.402389 4.515575 2.046106 2.645337 4.768251 4.024757 5.542344 6.357643 6.918911 7.592094 7.836200 3.653744 0.000000 2.916027 3.617587 5.853355 6.463417 4.670183 3.887872 2.177825 2.708925 3.445306 2.703146 4.626356 1.093583 5.239322 3.911219 2.168456 3.441848 3.059526 3.428747 3.954577 4.243955 4.461897 4.260152 5.466747 0.000000 4.958091 5.237679 5.919667 4.712189 2.641131 5.228341 3.456766 4.738272 2.178224 5.923550 4.692477 3.913541 3.902802 1.095772 3.416873 2.166417 6.191124 7.154650 7.535634 8.350479 8.516039 4.337473 2.466482 5.006988 0.000000 2.925079 5.492391 7.460642 6.878405 4.611992 6.329560 3.950104 5.444871 3.452846 6.261727 6.138942 3.442608 5.838045 2.178101 2.181545 1.093378 6.332787 7.406167 7.465365 8.400645 8.423324 5.533635 4.740726 4.341436 2.504163 0.000000 6.692484 4.988946 4.295832 5.914842 5.482680 2.630131 3.917004 2.655894 5.134056 2.158713 3.861106 4.314689 5.065886 6.350180 5.696435 6.600741 3.407681 1.094449 3.913802 2.184021 3.441880 4.109102 6.439783 3.815530 7.282916 7.660012 0.000000 6.567908 2.858260 8.094937 8.103301 6.898256 5.711338 5.262279 4.755729 6.300748 3.456940 7.070891 5.134208 7.305790 7.046664 6.044664 6.944778 2.170610 3.913133 1.093690 3.444102 2.185742 7.423916 7.401153 4.633840 7.941024 7.765910 5.006948 0.000000 7.778833 5.728288 6.715013 8.131434 7.627900 4.940684 5.837556 4.678703 7.171758 3.457602 6.304683 5.880403 7.350050 8.286096 7.197432 8.311538 3.901774 2.172535 3.440710 1.094614 2.181228 6.594703 8.504707 5.066921 9.284647 9.313113 2.518148 4.353326 0.000000 7.709765 4.936327 8.297072 9.035329 8.185001 6.113075 6.342258 5.450356 7.621318 3.951243 7.578127 6.193114 8.246291 8.558173 7.327417 8.441620 3.425199 3.438869 2.172000 2.185137 1.095018 7.918728 8.889429 5.387791 9.546587 9.346247 4.355151 2.513046 2.522815 0.000000 8.726007 6.708274 0.996497 2.250533 3.792947 2.811345 4.799544 4.058138 4.683970 5.153922 1.980267 6.095247 2.415355 5.920492 7.056647 7.008493 6.283909 5.413556 7.411118 6.680391 7.584654 2.828789 4.414207 6.512549 6.204085 7.968542 4.833048 8.300108 7.125886 8.590104 0.000000 C15H10Cl2N2O2 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 0 311.0786999999998 AuxInfo=1/0/N:20,21,18,19,16,14,12,15,10,7,17,9,8,13,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:31ClClOO1NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s5s7;s8;s3s6;s7;s4s5s11;s9;s1s12;s14s15;s2s10;s10;s17;s18;s19s20;s11;s5;s12;s14;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2673146 0.2488649 0.1618200 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= 11935 NPrTT= 60500 LenC2= 10394 LenP2D= 33192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.30D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 239 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1756.07893873728 -1755.92041299223 0.158525745053 -1756.25098549514 -0.330572502909 -1756.30513819451 -0.054152699370 -1756.41601825044 -0.110880055936 -1756.42042572715 -0.004407476702 -1756.42158707623 -0.001161349086 -1756.42187127195 -0.000284195723 -1756.42191820892 -0.000046936964 -1756.42192196833 -0.000003759412 -1756.42203420455 -0.000112236223 -1756.42203400113 0.000000203424 -1756.42203432414 -0.000000323010 -1756.42203463067 -0.000000306530 -1756.42203467877 -0.000000048106 -1756.42203468269 -0.000000003912 -1756.42203468288 -0.000000000196 -1756.42203468282 0.000000000059 -1756.42203468281 0.000000000016 -1756.42203468 19 1.749848057274e+03 -7.848287948237e+03 2.485426514764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255771. IVT= 203512 IEndB= 203512 NGot= 939524096 MDV= 477802814 LenX= 477802814 LenY= 477741857 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= 30381 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469061697. 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= 30381 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= 1.40D-14 1.04D-09 XBig12= 5.72D+02 1.06D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.40D-14 1.04D-09 XBig12= 1.25D+02 1.27D+00. 93 vectors produced by pass 2 Test12= 1.40D-14 1.04D-09 XBig12= 6.85D-01 1.30D-01. 93 vectors produced by pass 3 Test12= 1.40D-14 1.04D-09 XBig12= 8.59D-04 2.95D-03. 86 vectors produced by pass 4 Test12= 1.40D-14 1.04D-09 XBig12= 2.20D-07 3.57D-05. 23 vectors produced by pass 5 Test12= 1.40D-14 1.04D-09 XBig12= 3.23D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.04D-09 XBig12= 6.21D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 484 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.076 -7.627 225.669 18.837 23.816 144.467 481.596 -49.718 429.411 48.656 69.389 288.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2894.300S 2017-04-12T02:36:51.000+02:00 -100.71964 -100.71543 -18.77109 -18.76489 -14.07080 -14.01975 -10.03196 -10.00018 -9.99341 -9.98916 -9.98484 -9.98154 -9.95940 -9.94948 -9.94813 -9.94755 -9.94626 -9.93378 -9.93292 -9.92938 -9.92698 -9.19862 -9.19444 -7.02450 -7.02016 -7.01059 -7.01022 -7.00655 -7.00610 -0.99042 -0.94480 -0.90242 -0.86728 -0.83145 -0.82232 -0.78227 -0.77280 -0.73366 -0.71402 -0.69925 -0.68383 -0.66198 -0.62679 -0.59479 -0.57779 -0.56606 -0.55746 -0.53663 -0.51470 -0.48898 -0.47914 -0.47069 -0.45584 -0.44702 -0.44331 -0.43346 -0.42372 -0.42109 -0.40179 -0.39713 -0.39067 -0.38315 -0.37268 -0.37072 -0.36385 -0.35788 -0.33960 -0.33376 -0.32401 -0.31437 -0.30289 -0.29252 -0.28574 -0.28261 -0.27573 -0.26226 -0.25448 -0.24178 -0.23812 -0.23250 -0.23023 -0.22046 -0.10781 -0.08137 -0.07402 -0.05970 -0.04652 -0.03283 -0.02905 -0.01797 0.04016 0.06009 0.06383 0.08104 0.08329 0.09971 0.10774 0.11431 0.12058 0.12268 0.12822 0.13400 0.13778 0.15458 0.16457 0.17332 0.17695 0.18362 0.18544 0.19449 0.20125 0.20984 0.22487 0.23319 0.24620 0.24775 0.25178 0.25453 0.26674 0.27099 0.28164 0.28951 0.29962 0.30137 0.31494 0.32146 0.32654 0.32998 0.33762 0.34082 0.34296 0.34849 0.35367 0.36391 0.36729 0.37121 0.37351 0.37866 0.38444 0.38829 0.39766 0.40129 0.40632 0.40871 0.42424 0.43114 0.43503 0.43730 0.45567 0.46991 0.48680 0.48929 0.49859 0.50194 0.51145 0.51498 0.53505 0.54108 0.54984 0.58092 0.58590 0.59378 0.59624 0.60029 0.61068 0.61789 0.62221 0.63962 0.65998 0.67108 0.67969 0.68471 0.69598 0.70904 0.73295 0.74931 0.76152 0.76446 0.78274 0.80146 0.80555 0.81660 0.82890 0.84059 0.85753 0.87046 0.89550 0.90668 0.91131 0.92289 0.92621 0.93248 0.94584 0.95701 0.98181 0.99793 1.01705 1.03079 1.04088 1.09276 1.09438 1.10662 1.11605 1.13021 1.15308 1.17925 1.19595 1.22551 1.26865 1.29802 1.31630 1.40452 1.44288 1.45351 1.48062 1.63050 1.72949 5.85999 5.88278 5.89259 5.89555 5.90272 5.94114 8.80341 8.85454 22.22732 22.38323 22.42064 22.50158 22.52202 22.53497 22.55255 22.56010 22.62050 22.64017 22.65753 22.67035 22.67382 22.74879 22.75767 31.47407 31.53733 41.50958 41.53559 217.70774 217.76455 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 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 -0.039928 -0.050018 -0.404982 -0.227572 -0.417491 -0.003932 0.250684 -0.030374 0.320541 0.455995 -0.272595 -0.314322 0.056258 -0.397882 -0.131157 -0.211614 -0.327566 -0.359012 -0.223644 -0.235152 -0.222728 0.270209 0.334851 0.284471 0.249043 0.264335 0.273036 0.259669 0.239017 0.239378 0.372484 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 Cl Cl O O N N C C C C C C C C C C C C C C C -0.039928 -0.050018 -0.032498 -0.227572 -0.082641 -0.003932 0.250684 -0.030374 0.320541 0.455995 -0.002385 -0.029852 0.056258 -0.148840 -0.131157 0.052721 -0.327566 -0.085976 0.036026 0.003865 0.016650 0.00000 -1.05779001e+00 1.01464150e+00 3.31193696e-01 2.46075983e+02 -7.62688354e+00 2.25668817e+02 1.88372205e+01 2.38159750e+01 1.44467172e+02 -11.0603 -3.7911 0.0015 0.0022 0.0023 6.6443 30.8852 44.5691 59.8867 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 30.8489 44.5604 59.8479 63.1413 94.4039 126.7772 139.4252 178.8264 194.1122 200.4158 212.1838 253.3696 272.3485 303.6994 317.3406 360.5040 364.0441 371.9915 396.1978 404.9820 422.9037 447.3863 463.8434 487.9908 508.3914 526.9380 577.4644 607.3408 634.8024 645.8320 663.1783 677.5400 699.4139 714.7006 722.1348 750.6828 770.8683 788.6676 817.7221 827.0709 873.2558 887.2451 898.5663 921.1867 950.8203 951.7571 963.5931 992.5841 1018.9119 1040.9906 1065.3158 1089.2520 1124.2485 1126.2042 1170.4265 1174.1755 1192.8530 1227.5618 1252.9003 1260.4592 1281.2283 1298.4895 1309.4419 1359.7560 1366.6617 1383.6766 1391.5133 1420.2414 1437.1033 1459.3949 1471.2455 1543.9424 1566.3523 1578.9701 1601.5131 1601.9705 1641.6886 2977.5006 3140.3888 3141.1761 3154.9033 3167.5370 3167.7647 3177.8289 3177.9947 3484.0612 3506.4817 10.1227 8.9761 7.3965 8.0983 7.3298 6.4898 6.1475 8.6932 6.1942 6.7348 6.4899 3.5174 3.9782 11.3276 4.9937 6.7286 5.8807 4.8834 6.7411 1.9591 4.9357 4.0886 4.1690 6.4736 4.2530 4.1867 3.8106 2.7870 4.9226 5.4130 4.9650 6.0655 4.8095 3.3909 4.3113 2.2466 1.9304 4.2463 2.5325 2.3479 1.4526 3.4775 1.7194 4.5143 2.3512 1.4797 2.0645 1.3481 7.1508 2.2679 3.4191 2.2081 1.6606 1.9713 2.0165 1.0623 1.5818 2.0450 1.5942 1.5533 1.5068 2.7445 2.2773 2.7555 6.1369 2.9025 1.9004 2.2698 2.1809 2.5623 2.8050 9.0441 6.2537 8.5877 7.0058 6.9255 6.1094 1.0831 1.0901 1.0861 1.0906 1.0925 1.0951 1.0962 1.1004 1.0646 1.0759 0.0057 0.0105 0.0156 0.0190 0.0385 0.0615 0.0704 0.1638 0.1375 0.1594 0.1722 0.1330 0.1739 0.6156 0.2963 0.5152 0.4592 0.3981 0.6235 0.1893 0.5201 0.4822 0.5285 0.9083 0.6477 0.6849 0.7487 0.6057 1.1688 1.3302 1.2866 1.6405 1.3862 1.0205 1.3246 0.7459 0.6759 1.5561 0.9977 0.9463 0.6527 1.6129 0.8180 2.2570 1.2524 0.7897 1.1294 0.7825 4.3740 1.4480 2.2862 1.5435 1.2366 1.4731 1.6275 0.8629 1.3261 1.8156 1.4744 1.4540 1.4573 2.7264 2.3006 3.0017 6.7534 3.2741 2.1680 2.6975 2.6538 3.2154 3.5773 12.7022 9.0399 12.6146 10.5869 10.4715 9.7013 5.6573 6.3342 6.3140 6.3957 6.4580 6.4744 6.5221 6.5478 7.6139 7.7943 0.8939 1.6658 1.4943 0.6481 0.6084 0.5458 0.5064 0.5418 4.1659 10.5028 0.1023 35.6269 9.2262 6.3509 6.1063 2.5410 10.3179 18.9538 8.5577 76.1587 6.1809 4.1811 6.9996 5.0175 9.5972 20.0151 30.2009 41.6521 4.7044 8.2726 8.2323 15.0330 7.9226 46.2771 10.0880 33.6344 23.1992 41.6559 48.2822 14.7616 1.3412 16.1881 12.9298 4.9437 26.7849 9.3409 35.7646 1.4679 35.4998 9.4996 296.3959 11.5994 5.8634 9.5860 6.9465 0.3393 7.6470 21.1749 7.7789 3.4839 62.2659 48.1704 96.3640 28.6503 4.5166 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