Gaussian 09 GINC-KIMIK2125 CBGUSER 000035159 EM64L-G09RevD.01 8-May-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 173.5587 0 1 AuxInfo=1/0/N:11,12,6,5,8,9,10,7,1,4,2,3/E:(1,2)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:24ClN2N2N2CCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s3s5;s1s6;s2s4;s3s4;s9;s10;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22168.inp" -scrdir="/scratch/" chk=000035159.chk nprocshared=8 mem=31GB #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 000035159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 12 8 7 9 7 10 9 10 6 7 13 14 8 15 16 17 18 11 12 19 20 21 22 23 24 1.778 1.3351 1.3427 1.3352 1.3428 1.3428 1.3427 1.5345 1.508 1.0962 1.0975 1.5275 1.0975 1.0973 1.0935 1.0943 1.4908 1.4909 1.0945 1.0945 1.0939 1.0945 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 2 2 3 1 1 1 6 6 17 2 2 4 3 3 4 9 9 9 19 19 20 10 10 10 22 22 23 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 7 13 14 13 14 14 8 15 16 15 16 16 3 5 5 6 17 18 17 18 18 4 11 11 4 12 12 19 20 21 20 21 21 22 23 24 23 24 24 112.7169 112.7087 113.3661 113.8773 110.732 108.4947 109.2553 108.4166 105.7148 115.3476 108.9902 108.4891 108.1394 109.1015 106.4111 127.944 116.0337 116.0222 112.1628 108.1596 107.0703 111.931 109.7074 107.5888 126.6311 116.6862 116.6826 126.6332 116.6851 116.6817 110.8428 110.7622 109.736 108.0342 108.7004 108.7022 110.7681 110.8592 109.7277 108.0254 108.7091 108.6877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 7 7 10 10 9 9 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 5 15 15 15 16 16 16 2 2 2 4 4 4 3 3 3 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 9 9 7 7 10 10 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 3 5 4 11 2 5 4 12 2 11 3 12 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 22 23 24 22 23 24 0.0085 -179.981 -0.0103 179.9944 -0.011 179.9785 0.0159 -179.984 0.0144 -179.9903 -0.0175 179.9824 -62.1788 59.6477 175.1231 61.4057 -176.7679 -61.2925 176.999 -61.1746 54.3008 89.9945 -89.9963 -34.3871 145.6221 -149.1396 30.8695 -61.5247 60.264 179.6207 176.1926 -62.0188 57.3379 60.8468 -177.3646 -58.0079 -150.8312 -30.9236 89.0982 29.1731 149.0806 -90.8976 31.487 151.3983 -88.5418 -148.5129 -28.6016 91.4583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4704 LenP2D= 15932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.38D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 71 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00020 0.00078 0.00341 0.00509 0.01772 0.02138 0.02742 0.02946 0.03151 0.03523 0.03652 0.03899 0.04193 0.04718 0.04810 0.05136 0.05848 0.05921 0.06504 0.06716 0.08731 0.08916 0.11412 0.12086 0.13956 0.14750 0.14964 0.15654 0.15941 0.16123 0.16207 0.16331 0.18260 0.19606 0.21938 0.23015 0.24132 0.24886 0.25327 0.26251 0.26801 0.28634 0.29964 0.30794 0.32775 0.33192 0.33613 0.33708 0.33765 0.33880 0.33937 0.34014 0.34268 0.34349 0.34549 0.34618 0.34938 0.35671 0.36753 0.38625 0.51078 0.51526 0.56786 0.57449 0.58548 RFO step: Lambda=-2.63955534D-07. 1 2 3 0.00183452 0.00000248 0.00000000 0.00000231 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.59866 2.58218 2.60210 2.60146 2.58180 2.58183 2.60419 2.91032 2.85868 2.09397 2.09230 2.88870 2.09454 2.08933 2.07505 2.07877 2.84177 2.84087 2.07782 2.08686 2.08900 2.07773 2.08797 2.08752 2.02452 2.02352 2.02157 2.02191 1.92099 1.92387 1.88454 1.86872 1.83371 2.00472 1.91013 1.90175 1.86057 1.90766 1.87464 2.16441 2.09078 2.02796 1.93636 1.84102 1.82356 1.96026 1.95764 1.93674 2.16579 2.05035 2.06704 2.16654 2.06888 2.04776 1.92431 1.92509 1.92251 1.91934 1.90896 1.86266 1.92665 1.92109 1.92181 1.91526 1.91738 1.86058 0.00339 -3.12867 -0.00064 -3.13808 -0.00218 3.13018 -0.00192 -3.14115 -0.00298 3.13442 0.00434 -3.13959 -1.23565 0.85590 2.90106 0.90799 2.99954 -1.23849 2.92270 -1.26893 0.77622 0.02157 -3.11121 -2.14115 1.00926 2.17555 -0.95723 -1.10601 0.94962 -3.13806 3.05837 -1.16918 1.02632 1.03730 3.09293 -0.99475 -3.07628 -0.95318 1.09848 0.06923 2.19232 -2.03920 -0.02535 2.09154 -2.14537 3.11844 -1.04785 0.99843 0.00001 0.00003 0.00003 0.00008 0.00007 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00010 -0.00009 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00011 0.00009 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00015 0.00001 0.00016 0.00024 0.00006 -0.00013 0.00010 0.00018 -0.00008 -0.00006 0.00005 -0.00007 0.00001 0.00000 -0.00009 0.00001 -0.00002 0.00010 -0.00003 0.00002 0.00002 -0.00002 0.00008 -0.00013 -0.00007 -0.00001 0.00001 0.00006 -0.00018 -0.00008 -0.00010 0.00014 0.00018 0.00013 -0.00006 -0.00007 -0.00009 0.00001 0.00009 0.00000 -0.00002 0.00002 0.00005 -0.00004 -0.00005 -0.00021 0.00005 0.00021 0.00010 -0.00012 0.00002 -0.00003 0.00038 -0.00035 0.00013 0.00011 -0.00020 0.00013 -0.00012 -0.00006 -0.00083 0.00076 0.00012 -0.00022 0.00007 0.00014 -0.00021 0.00012 -0.00012 0.00001 0.00023 -0.00009 0.00009 -0.00004 0.00040 0.00026 -0.00038 -0.00026 -0.00010 -0.00018 -0.00015 -0.00034 -0.00042 -0.00038 -0.00027 -0.00035 -0.00031 0.00119 0.00150 0.00147 0.00178 0.00124 0.00155 0.00050 0.00034 0.00050 0.00057 0.00041 0.00057 0.00051 0.00035 0.00051 -0.00040 -0.00008 -0.00021 -0.00027 0.00005 -0.00008 -0.00022 -0.00055 0.00016 -0.00034 -0.00066 0.00004 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00008 -0.00004 0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00006 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00007 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00003 0.00004 -0.00006 0.00000 -0.00014 0.00012 -0.00039 0.00031 0.00011 -0.00002 -0.00008 0.00008 0.00008 0.00007 -0.00013 -0.00010 -0.00010 0.00009 -0.00030 0.00003 0.00002 0.00007 0.00007 -0.00001 0.00039 -0.00008 -0.00008 -0.00029 -0.00036 -0.00034 -0.00026 -0.00033 -0.00031 -0.00023 -0.00031 -0.00029 0.00043 0.00043 0.00039 0.00039 0.00034 0.00035 -0.00018 -0.00016 -0.00015 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00358 -0.00417 -0.00405 -0.00395 -0.00454 -0.00442 0.00060 0.00063 0.00047 0.00060 0.00063 0.00047 0.00012 0.00003 0.00016 0.00027 0.00004 -0.00014 0.00012 0.00018 -0.00008 -0.00007 0.00005 -0.00007 0.00000 0.00001 -0.00009 0.00000 -0.00002 0.00009 -0.00002 0.00007 -0.00006 -0.00006 0.00011 -0.00011 -0.00007 -0.00004 0.00002 0.00002 -0.00015 -0.00013 -0.00007 0.00015 0.00021 0.00012 -0.00006 -0.00003 -0.00015 0.00003 0.00009 0.00001 -0.00002 0.00000 0.00007 -0.00008 -0.00006 -0.00014 0.00001 0.00020 0.00009 -0.00007 -0.00002 0.00000 0.00041 -0.00041 0.00013 -0.00003 -0.00008 -0.00027 0.00019 0.00005 -0.00085 0.00068 0.00020 -0.00015 0.00014 0.00001 -0.00032 0.00002 -0.00003 -0.00028 0.00026 -0.00007 0.00016 0.00003 0.00040 0.00065 -0.00046 -0.00034 -0.00039 -0.00054 -0.00049 -0.00059 -0.00075 -0.00069 -0.00050 -0.00065 -0.00060 0.00162 0.00193 0.00186 0.00217 0.00158 0.00190 0.00032 0.00018 0.00035 0.00043 0.00028 0.00045 0.00039 0.00024 0.00041 -0.00399 -0.00425 -0.00426 -0.00423 -0.00449 -0.00450 0.00038 0.00009 0.00063 0.00026 -0.00003 0.00051 3.59877 2.58221 2.60225 2.60173 2.58184 2.58169 2.60430 2.91050 2.85860 2.09390 2.09234 2.88863 2.09454 2.08933 2.07496 2.07877 2.84175 2.84095 2.07780 2.08694 2.08894 2.07767 2.08807 2.08742 2.02445 2.02348 2.02159 2.02193 1.92085 1.92375 1.88446 1.86886 1.83391 2.00485 1.91007 1.90172 1.86042 1.90769 1.87472 2.16442 2.09076 2.02796 1.93643 1.84094 1.82350 1.96011 1.95765 1.93694 2.16588 2.05028 2.06702 2.16654 2.06929 2.04735 1.92444 1.92506 1.92243 1.91908 1.90916 1.86271 1.92580 1.92178 1.92202 1.91511 1.91752 1.86059 0.00307 -3.12865 -0.00067 -3.13836 -0.00193 3.13011 -0.00176 -3.14112 -0.00258 3.13507 0.00388 -3.13992 -1.23604 0.85536 2.90057 0.90739 2.99879 -1.23918 2.92220 -1.26959 0.77562 0.02319 -3.10927 -2.13929 1.01143 2.17713 -0.95534 -1.10569 0.94980 -3.13772 3.05880 -1.16889 1.02677 1.03769 3.09318 -0.99434 -3.08027 -0.95744 1.09421 0.06500 2.18783 -2.04370 -0.02497 2.09162 -2.14474 3.11870 -1.04789 0.99893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000026 0.008448 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.811692e-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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 12 8 7 9 7 10 9 10 6 7 13 14 8 15 16 17 18 11 12 19 20 21 22 23 24 1.9043 1.3664 1.377 1.3766 1.3662 1.3662 1.3781 1.5401 1.5127 1.1081 1.1072 1.5286 1.1084 1.1056 1.0981 1.1 1.5038 1.5033 1.0995 1.1043 1.1055 1.0995 1.1049 1.1047 -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 = 0.0001|-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 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 2 2 3 1 1 1 6 6 17 2 2 4 3 3 4 9 9 9 19 19 20 10 10 10 22 22 23 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 7 13 14 13 14 14 8 15 16 15 16 16 3 5 5 6 17 18 17 18 18 4 11 11 4 12 12 19 20 21 20 21 21 22 23 24 23 24 24 115.9966 115.9392 115.8273 115.847 110.0649 110.2298 107.976 107.0696 105.0637 114.8622 109.4424 108.9623 106.6031 109.3007 107.4087 124.0115 119.7928 116.1936 110.9451 105.4825 104.4825 112.3144 112.1647 110.9671 124.0908 117.4763 118.4325 124.1339 118.5378 117.3282 110.2547 110.2994 110.1518 109.9702 109.3756 106.7227 110.3891 110.0706 110.1118 109.7361 109.8578 106.6035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 9 9 7 7 10 10 7 7 10 10 9 9 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 5 15 15 15 16 16 16 2 2 2 4 4 4 3 3 3 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 7 7 9 9 7 7 10 10 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 3 5 4 11 2 5 4 12 2 11 3 12 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 22 23 24 22 23 0.1941 -179.2593 -0.0368 -179.7986 -0.1251 179.3462 -0.1098 -179.9744 -0.1707 179.589 0.2487 -179.8852 -70.7977 49.0396 166.2183 52.0238 171.861 -70.9602 167.4582 -72.7045 44.4742 1.2361 -178.259 -122.6789 57.8261 124.6496 -54.8455 -63.3696 54.4095 -179.7977 175.2319 -66.989 58.8039 59.4329 177.212 -56.9951 -176.2579 -54.6134 62.938 3.9664 125.6109 -116.8376 -1.4524 119.8363 -122.9206 178.6737 -60.0376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.5587 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22408 0.97349 1.01242 1.08014 0.92046 1.79802 1.79446 1.79636 0.22780 0.22805 0.22786 0.86247 0.81751 0.84201 0.85857 0.79005 0.81802 1.15977 0.83015 0.89891 0.72528 1.06139 1.01677 0.87087 0.14932 0.00757 0.25802 1.15977 0.83018 0.89886 0.71571 0.93873 1.14707 0.86532 -0.09628 0.28091 0.23879 1.15977 0.83020 0.89906 0.71709 1.09279 0.97450 0.87989 0.22405 -0.06093 0.27657 1.17420 0.81414 0.72458 0.65909 0.86945 0.94159 0.89395 0.08607 0.16823 0.13984 1.17428 0.81424 0.72895 0.59498 0.90719 0.87902 0.88414 0.15288 0.11712 0.12494 1.17441 0.81395 0.78684 0.32086 0.92697 0.89390 0.73901 0.00441 0.15535 0.20552 1.17432 0.81416 0.72939 0.76573 0.91942 0.85032 0.88032 0.22942 0.12321 0.14154 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AuxInfo=1/0/N:11,12,6,5,8,9,10,7,1,4,2,3/E:(1,2)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:24ClN2N2N2CCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s3s5;s1s6;s2s4;s3s4;s9;s10;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.513718 0.000000 5.137006 2.422114 0.000000 6.451994 2.423143 2.424587 0.000000 3.324086 2.491913 2.453973 4.255616 0.000000 2.836267 2.870228 3.829335 5.140916 1.540078 0.000000 4.199183 1.366428 1.376634 2.743397 1.512747 2.586821 0.000000 1.904326 3.173822 4.521622 5.463699 2.586148 1.528634 3.257852 0.000000 5.683479 1.376970 2.741715 1.366248 3.729839 4.246966 2.326498 4.438651 0.000000 6.162175 2.740252 1.366229 1.378075 3.696919 4.911790 2.325315 5.438473 2.325133 0.000000 6.462910 2.463375 4.245464 2.466679 4.955210 5.115246 3.700412 5.054314 1.503801 3.710047 0.000000 7.355240 4.243523 2.467591 2.461959 4.920876 6.268655 3.710028 6.834772 3.697946 1.503323 4.928397 0.000000 2.828231 3.207201 2.704351 4.712292 1.108083 2.184183 2.133282 2.792679 4.341951 3.990601 5.611089 5.048911 0.000000 4.200043 3.207380 2.668430 4.684677 1.107195 2.185627 2.120746 3.521144 4.329531 3.954343 5.607929 5.004707 1.758247 0.000000 3.799665 2.673977 4.073594 4.997073 2.176404 1.108385 2.770851 2.129203 3.972715 4.978030 4.650742 6.394289 3.093519 2.603598 0.000000 2.999006 3.944077 4.606441 6.150732 2.168144 1.105625 3.501376 2.162491 5.316506 5.796629 6.195849 7.070107 2.581232 2.414701 1.784434 0.000000 2.438977 2.568077 4.202924 4.729247 2.838352 2.194795 2.969824 1.098067 3.658213 4.893729 4.159930 6.314697 3.073293 3.890261 2.536616 3.094996 0.000000 2.425759 3.974388 5.552868 6.333262 3.542817 2.194448 4.240515 1.100037 5.192993 6.427396 5.574319 7.857853 3.815536 4.358508 2.480784 2.510072 1.811158 0.000000 7.442368 3.379455 4.745488 2.541812 5.842229 6.145023 4.473636 6.116084 2.148314 3.913942 1.099537 4.871729 6.457959 6.429155 5.689359 7.224761 5.197451 6.663405 0.000000 6.721796 2.731547 4.741987 3.225505 5.105522 5.039930 4.022741 5.097123 2.152489 4.367848 1.104321 5.635060 5.915482 5.663641 4.361775 6.056592 4.335950 5.459363 1.804968 0.000000 6.072228 2.786748 4.736284 3.173833 5.169691 5.155050 4.056667 4.763619 2.151477 4.327417 1.105452 5.571161 5.701528 5.982634 4.798318 6.243230 3.760541 5.201325 1.799306 1.773156 0.000000 7.312783 4.746114 2.544894 3.380725 4.859232 6.327449 3.915864 6.993184 4.473851 2.149549 5.821463 1.099487 4.837076 4.798772 6.584164 6.999761 6.613164 8.053249 5.876946 6.482079 6.421492 0.000000 8.243721 4.734932 3.191284 2.762749 5.584026 6.875294 4.340168 7.549714 4.040249 2.149616 5.115989 1.104904 5.865534 5.544789 6.850677 7.670275 7.031781 8.525484 4.908137 5.712425 5.911620 1.802818 0.000000 7.668639 4.734669 3.209436 2.743818 5.610433 6.907300 4.353287 7.267888 4.026856 2.149961 5.091049 1.104670 5.622853 5.846396 7.081137 7.763965 6.634409 8.293515 4.898961 5.945751 5.603511 1.803972 1.771624 0.000000 1.3152427 0.4091151 0.3542152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4673 LenP2D= 15700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.33D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -935.388871661290 -935.455212169961 -0.066340508671 -935.619559904826 -0.164347734865 -935.622380529313 -0.002820624487 -935.633563285338 -0.011182756025 -935.633926022599 -0.000362737261 -935.633972020500 -0.000045997901 -935.633978637360 -0.000006616860 -935.634132714130 -0.000154076769 -935.634132965359 -0.000000251229 -935.634132946183 0.000000019176 -935.634132996633 -0.000000050450 -935.634132997356 -0.000000000723 -935.634132997512 -0.000000000156 -935.634132997516 -0.000000000004 -935.634132997525 -0.000000000008 -935.634132998 16 9.330630829904e+02 -3.764027649413e+03 1.113402009216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64021496e-01 5.28020856e-01 3.80210607e-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 17 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020786987 -0.026977021 -0.021875870 -0.004612762 -0.012193267 -0.000634926 0.004919660 0.012368558 0.002374269 0.009827917 -0.004032372 0.001924767 0.002376790 0.002883778 -0.010540278 -0.001565564 -0.001308489 0.001536455 -0.057995215 0.026126176 -0.021464202 0.015715883 0.024236230 0.020873762 0.005291297 -0.047854906 0.005610465 0.036816467 0.028068574 0.013220000 -0.001203867 -0.005998705 0.007679351 0.003184023 0.003512371 0.008435907 -0.003757784 -0.006776026 0.000416954 0.002292369 0.005733486 0.000657349 0.003565683 0.004128844 0.005409883 -0.004892124 0.002123773 -0.002401078 0.004734890 -0.003571696 -0.000214093 -0.003634319 0.002009509 0.003832530 0.006095015 -0.000258371 0.000846851 -0.005464161 -0.001710840 -0.002682635 0.002087000 -0.004450971 -0.006167552 -0.002344765 0.005543509 -0.001734352 0.004242892 -0.004261322 0.000379316 0.005107662 0.002659179 -0.005482873 0.057995215 0.013648506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.652965842434 -935.653264521121 -0.000298678687 -935.653344567121 -0.000080046000 -935.653344118415 0.000000448706 -935.653344806619 -0.000000688204 -935.653344897143 -0.000000090524 -935.653344916569 -0.000000019427 -935.653344918032 -0.000000001463 -935.653344918095 -0.000000000062 -935.653344918081 0.000000000014 -935.653344918 10 9.321284458200e+02 -3.716782955203e+03 1.090415098993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -100.677148 -14.019570 -14.017338 -14.017115 -9.997557 -9.996138 -9.996071 -9.948864 -9.912615 -9.912312 -9.903946 -9.901259 -9.155867 -6.981271 -6.968270 -6.967961 -0.952428 -0.839695 -0.838962 -0.766216 -0.713661 -0.693988 -0.678599 -0.642329 -0.579406 -0.567999 -0.530564 -0.511360 -0.441745 -0.436523 -0.418692 -0.411871 -0.389205 -0.387747 -0.374025 -0.369140 -0.358245 -0.350151 -0.347372 -0.329771 -0.325143 -0.310852 -0.308571 -0.283665 -0.280416 -0.246578 -0.243690 -0.218941 -0.216837 -0.087413 -0.086984 -0.019904 0.040269 0.091535 0.094312 0.099982 0.105988 0.114123 0.124061 0.131525 0.143414 0.145439 0.155069 0.167654 0.171947 0.175119 0.176002 0.183982 0.188185 0.207940 0.211474 0.216431 0.221211 0.234043 0.240664 0.253547 0.256529 0.268214 0.271942 0.287928 0.304128 0.307112 0.317487 0.323254 0.340378 0.361321 0.366787 0.375840 0.384155 0.408363 0.411978 0.424292 0.433233 0.449906 0.468251 0.482170 0.489948 0.546580 0.548094 0.564449 0.579758 0.584810 0.608291 0.635601 0.661693 0.697734 0.709060 0.734455 0.745373 0.778135 0.816034 0.827861 0.850124 0.851635 0.855417 0.898365 0.920494 0.932551 0.971161 1.006788 1.020742 1.044030 1.062418 1.096840 1.111845 1.120945 1.146210 1.155602 1.168758 1.234577 1.279935 1.302139 1.306382 1.408593 1.444432 1.479938 5.913257 5.921444 5.939709 8.664142 22.415896 22.430185 22.442972 22.504062 22.614888 22.619358 22.623983 22.662241 31.463364 31.521200 31.548531 217.536858 137.017163 22.044555 22.044876 22.044532 15.956301 15.956339 15.955880 15.958321 15.955893 15.957532 15.954704 15.954704 21.398239 20.480143 20.496982 20.497459 1.786031 2.047624 2.055636 2.113077 1.987736 1.601467 1.558984 1.786388 1.710959 1.695443 1.551026 1.597147 1.161405 1.084506 1.058489 1.123508 1.143865 1.082868 1.362206 1.283205 1.171072 1.222418 1.476996 1.320224 1.387975 1.826066 1.667605 1.507046 1.496729 2.315524 2.276400 1.973137 1.957839 1.786543 1.781224 2.399873 2.122975 1.227402 1.150999 1.137922 1.105447 1.143349 1.098998 1.403413 1.269393 1.084175 1.182245 1.271424 1.049182 1.079913 1.094967 1.304611 1.513770 1.515792 1.957283 1.724747 1.985986 1.229560 1.163861 1.145921 1.250366 1.372981 1.389058 1.281084 1.694666 1.791135 1.749678 1.963239 2.062916 2.063573 1.996198 1.942142 1.624231 1.840851 2.856560 2.547402 2.400754 2.123273 1.911608 1.673503 3.561475 3.027991 2.512987 2.355926 2.429705 2.067753 2.272810 2.772259 2.046050 2.466780 2.379269 2.703810 3.127614 2.470690 2.675272 2.679675 2.755661 2.943638 2.517520 3.022278 3.116990 2.900656 2.833172 2.941736 2.554008 2.527732 2.535041 2.677714 2.622220 2.612692 2.776423 2.674456 2.789266 2.578025 2.665433 3.201532 3.376265 3.872350 3.351143 3.973495 16.522374 16.545925 16.544116 34.757934 57.405759 57.409717 57.411332 57.406095 57.394264 57.388111 57.386805 57.378369 80.075790 80.069746 80.069465 561.702458 9.321284458200D+02 PT6504.700S Mon May 8 12:08:51 2017 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 Cl N N N C C C C C C C C H H H H H H H H H H H H -0.015586 0.021941 0.020942 0.007020 -0.471142 -0.377735 -0.021216 -0.627839 0.003703 0.002489 -0.754120 -0.755053 0.244458 0.232432 0.226125 0.243712 0.270247 0.270390 0.244449 0.249051 0.247617 0.244496 0.246318 0.247302 0.00000 -9.99614 -9.99607 -9.94886 -9.91262 -9.91231 -9.90395 -9.90126 -9.15587 -6.98127 -6.96827 -6.96796 -0.95243 -0.83970 -0.83896 -0.76622 -0.71366 -0.69399 -0.67860 -0.64233 -0.57941 -0.56800 -0.53056 -0.51136 -0.44174 -0.43652 -0.41869 -0.41187 -0.38921 -0.38775 -0.37403 -0.36914 -0.35825 -0.35015 -0.34737 -0.32977 -0.32514 -0.31085 -0.30857 -0.28367 -0.28042 -0.24658 -0.24369 -0.21894 -0.21684 -0.08741 -0.08698 -0.01990 0.04027 0.09154 0.09431 0.09998 0.10599 0.11412 0.12406 0.13153 0.14341 0.14544 0.15507 0.16765 0.17195 0.17512 0.17600 0.18398 0.18818 0.20794 0.21147 0.21643 0.22121 0.23404 0.24066 0.25355 0.25653 0.26821 0.27194 0.28793 0.30413 0.30711 0.31749 0.32325 0.34038 0.36132 0.36679 0.37584 0.38416 0.40836 0.41198 0.42429 0.43323 0.44991 0.46825 0.48217 0.48995 0.54658 0.54809 0.56445 0.57976 0.58481 0.60829 0.63560 0.66169 0.69773 0.70906 0.73446 0.74537 0.77813 0.81603 0.82786 0.85012 0.85164 0.85542 0.89836 0.92049 0.93255 0.97116 1.00679 1.02074 1.04403 1.06242 1.09684 1.11185 1.12095 1.14621 1.15560 1.16876 1.23458 1.27993 1.30214 1.30638 1.40859 1.44443 1.47994 5.91326 5.92144 5.93971 8.66414 22.41590 22.43018 22.44297 22.50406 22.61489 22.61936 22.62398 22.66224 31.46336 31.52120 31.54853 217.53686 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 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0.00248 0.00185 0.00005 0.00000 -0.00012 0.00025 -0.00007 0.00045 0.00066 0.00032 0.00011 0.00043 0.00014 0.00022 0.00342 0.00003 0.00000 0.00007 0.00001 -0.00861 -0.00021 -0.00184 -0.00042 -0.00133 -0.00363 0.00559 0.00962 0.01219 -0.02785 0.01569 -0.00905 -0.03406 -0.01717 -0.01435 -0.04730 0.03075 -0.08840 0.04963 0.00422 0.09184 -0.06196 0.01523 -0.01323 -0.06739 0.01553 0.00100 -0.08363 -0.01280 0.00066 0.00398 0.01296 0.01692 -0.07480 -0.13894 -0.00870 -0.21772 0.27067 -0.43507 -0.77916 0.00709 -0.16763 0.25030 0.18054 -0.44874 0.05251 -0.84915 -0.10627 0.86099 1.34396 -0.87198 0.21244 -0.28514 -0.14302 0.24623 -0.03708 -0.36850 -0.21743 -0.25364 0.45234 -0.00365 0.16152 -0.07055 -0.08927 -0.09038 0.02716 -0.02050 0.15969 -0.19681 -0.00751 -0.23966 0.09315 -0.21880 -0.14416 -0.02252 -0.12040 0.43085 0.16675 -0.35485 -0.03574 0.05129 -0.33083 -0.15529 -0.55258 -0.26222 0.18745 -0.04039 -0.32387 -0.16822 0.04978 -0.26723 -0.19879 -0.06200 -0.09487 -0.52844 -0.29779 -0.32274 0.09908 -0.12583 -0.71912 0.32900 0.67895 -1.05242 -0.29539 0.60932 1.34600 -1.33482 0.38598 -0.78975 -0.48159 0.45594 0.13877 0.16803 -0.31948 0.65505 -0.23390 -0.23849 0.14514 -0.22039 0.15358 -0.00049 -0.00520 -0.00640 -0.00107 -0.08491 0.03370 0.01315 0.00363 -0.00560 0.06007 -0.10469 -0.00992 0.00163 -0.01007 -0.00750 -0.00028 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22405 0.97380 1.01265 1.07777 0.93128 1.80077 1.79928 1.78752 0.22816 0.22817 0.22905 0.89048 0.87253 0.72345 0.95773 0.92474 0.69242 1.15977 0.83024 0.88907 0.75122 1.07828 0.97308 0.87884 0.18822 0.02287 0.29012 1.15980 0.83021 0.89327 0.75098 0.92373 1.12601 0.87189 -0.11622 0.30473 0.27626 1.15981 0.83023 0.89513 0.74452 1.09640 0.96932 0.85367 0.22284 0.01613 0.24647 1.17423 0.81415 0.72428 0.65405 0.84996 0.90338 0.93844 0.04691 0.15402 0.19093 1.17428 0.81426 0.72676 0.60720 0.88909 0.88832 0.88913 0.11096 0.09372 0.14705 1.17454 0.81403 0.78738 0.35964 0.91700 0.86392 0.72461 -0.01067 0.12747 0.21617 1.17449 0.81411 0.73569 0.77659 0.94971 0.89374 0.73006 0.25403 0.15352 0.10640 1.17453 0.81409 0.78969 0.32699 0.85256 0.92048 0.73462 0.17187 -0.01304 0.17956 1.17454 0.81409 0.79023 0.33358 0.91234 0.86101 0.73282 0.04350 0.13092 0.17949 1.17417 0.81429 0.72686 0.71053 0.95468 0.86506 0.92509 0.22648 0.14980 0.20357 1.17417 0.81429 0.72719 0.71003 0.88795 0.93166 0.92549 0.16317 0.20699 0.20517 0.50189 0.24002 0.50671 0.24706 0.50683 0.27299 0.51140 0.25763 0.50921 0.19340 0.51258 0.22535 0.50685 0.24115 0.50421 0.25380 0.50365 0.25439 0.50705 0.24236 0.50357 0.25353 0.50355 0.25216 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 Cl N N N C C C C C C C C H H H H H H H H H H H H -0.097692 -0.061694 -0.020657 -0.034519 -0.450362 -0.340756 0.025893 -0.588342 0.048648 0.027474 -0.750527 -0.746111 0.258084 0.246237 0.220179 0.230967 0.297385 0.262072 0.251999 0.241989 0.241958 0.250585 0.242902 0.244288 0.00000 4.40641425e-01 -2.96013032e-01 8.89170669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1200 -0.7524 2.2600 2.6322 -82.1721 -75.9431 -81.0656 2.7794 -8.7865 0.7065 -2.4451 3.7838 -1.3387 2.7794 -8.7865 0.7065 105.1773 -57.2467 46.5091 23.6512 -4.5822 39.4078 40.3930 -15.1547 18.8782 -5.7916 -2976.9319 -816.4693 -499.5135 162.4764 -358.2142 45.5619 113.7727 -240.3243 107.4328 -602.5629 -603.9668 -215.7192 40.7560 -70.9379 19.8309 0 -935.6533449 9.226E-9 3.262E-5 -1.817903,2.813178,-0.9952751,2.0664417,-6.5325831,0.5252387 C01 [X(C8H12Cl1N3)] 0.4406414 -0.296013 0.8891707 @ -0.000004861 -0.000008085 -0.000006218 -0.000041196 -0.000031414 0.000022510 -0.000003941 0.000045553 -0.000010593 0.000016969 -0.000027757 -0.000025150 0.000046298 0.000012363 -0.000026229 -0.000020094 -0.000020070 0.000013607 -0.000083583 -0.000004896 -0.000043256 0.000013261 -0.000019712 0.000023043 0.000020846 0.000022677 -0.000008324 -0.000049985 0.000096122 -0.000022122 0.000022600 0.000011158 0.000003206 0.000086803 -0.000120012 -0.000044619 0.000005267 -0.000031085 0.000021180 -0.000013160 0.000013069 0.000032625 0.000004771 -0.000014672 -0.000008115 -0.000007612 -0.000007503 0.000000846 -0.000010059 0.000025044 0.000006791 -0.000005313 -0.000001695 0.000004755 -0.000001898 -0.000010070 -0.000005081 0.000010776 0.000001565 0.000007270 0.000015412 0.000017450 -0.000011088 -0.000049693 -0.000027730 0.000042373 0.000059097 0.000048341 0.000009659 -0.000010703 0.000031361 0.000022930 173.5587 AuxInfo=1/0/N:11,12,6,5,8,9,10,7,1,4,2,3/E:(1,2)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:24ClN2N2N2CCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s3s5;s1s6;s2s4;s3s4;s9;s10;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035159 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.5587 0 1 AuxInfo=1/0/N:11,12,6,5,8,9,10,7,1,4,2,3/E:(1,2)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:24ClN2N2N2CCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s3s5;s1s6;s2s4;s3s4;s9;s10;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14666.inp" -scrdir="/scratch/" chk=000035159-Freq.chk nprocshared=8 mem=31GB #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 000035159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000042 0.094947 0.034823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.5860588395 152 348 152 49 49 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 24 24 24 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 0 173.5587 AuxInfo=1/0/N:11,12,6,5,8,9,10,7,1,4,2,3/E:(1,2)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:24ClN2N2N2CCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s3s5;s1s6;s2s4;s3s4;s9;s10;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.513718 0.000000 5.137006 2.422114 0.000000 6.451994 2.423143 2.424587 0.000000 3.324086 2.491913 2.453972 4.255616 0.000000 2.836266 2.870228 3.829335 5.140916 1.540078 0.000000 4.199184 1.366428 1.376634 2.743397 1.512747 2.586821 0.000000 1.904326 3.173823 4.521622 5.463699 2.586148 1.528635 3.257852 0.000000 5.683479 1.376970 2.741716 1.366249 3.729839 4.246966 2.326498 4.438651 0.000000 6.162175 2.740251 1.366229 1.378075 3.696918 4.911790 2.325315 5.438472 2.325133 0.000000 6.462909 2.463375 4.245464 2.466679 4.955210 5.115246 3.700411 5.054315 1.503801 3.710047 0.000000 7.355240 4.243523 2.467591 2.461959 4.920875 6.268655 3.710028 6.834772 3.697946 1.503324 4.928397 0.000000 2.828231 3.207201 2.704350 4.712292 1.108083 2.184183 2.133283 2.792679 4.341951 3.990601 5.611089 5.048911 0.000000 4.200044 3.207380 2.668430 4.684678 1.107195 2.185627 2.120746 3.521145 4.329531 3.954342 5.607929 5.004707 1.758247 0.000000 3.799665 2.673978 4.073594 4.997074 2.176405 1.108386 2.770852 2.129204 3.972716 4.978030 4.650742 6.394290 3.093520 2.603599 0.000000 2.999006 3.944077 4.606441 6.150733 2.168145 1.105625 3.501376 2.162492 5.316506 5.796628 6.195850 7.070108 2.581233 2.414702 1.784434 0.000000 2.438977 2.568078 4.202924 4.729248 2.838353 2.194795 2.969825 1.098067 3.658213 4.893729 4.159930 6.314697 3.073294 3.890262 2.536616 3.094997 0.000000 2.425758 3.974388 5.552868 6.333263 3.542817 2.194449 4.240515 1.100037 5.192993 6.427395 5.574319 7.857852 3.815536 4.358509 2.480784 2.510072 1.811157 0.000000 7.442368 3.379455 4.745488 2.541812 5.842228 6.145023 4.473635 6.116084 2.148314 3.913941 1.099537 4.871728 6.457959 6.429155 5.689360 7.224762 5.197451 6.663406 0.000000 6.721795 2.731547 4.741987 3.225506 5.105522 5.039930 4.022740 5.097123 2.152489 4.367848 1.104321 5.635060 5.915482 5.663641 4.361775 6.056592 4.335950 5.459363 1.804968 0.000000 6.072228 2.786748 4.736285 3.173833 5.169691 5.155051 4.056668 4.763620 2.151477 4.327417 1.105452 5.571161 5.701529 5.982635 4.798319 6.243230 3.760541 5.201326 1.799307 1.773157 0.000000 7.312783 4.746113 2.544894 3.380725 4.859231 6.327449 3.915864 6.993184 4.473851 2.149549 5.821463 1.099487 4.837075 4.798772 6.584165 6.999761 6.613164 8.053248 5.876945 6.482079 6.421492 0.000000 8.243721 4.734933 3.191284 2.762749 5.584026 6.875294 4.340168 7.549715 4.040250 2.149617 5.115990 1.104905 5.865534 5.544789 6.850678 7.670276 7.031781 8.525484 4.908137 5.712425 5.911621 1.802818 0.000000 7.668640 4.734670 3.209436 2.743818 5.610433 6.907300 4.353287 7.267889 4.026857 2.149962 5.091049 1.104670 5.622853 5.846396 7.081138 7.763966 6.634409 8.293516 4.898961 5.945751 5.603511 1.803972 1.771624 0.000000 C8H12ClN3 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 0 173.5587 AuxInfo=1/0/N:11,12,6,5,8,9,10,7,1,4,2,3/E:(1,2)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:24ClN2N2N2CCC3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s3s5;s1s6;s2s4;s3s4;s9;s10;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3152427 0.4091151 0.3542152 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= 5050 NPrTT= 25040 LenC2= 4673 LenP2D= 15700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.33D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -935.418068938149 -935.471766779562 -0.053697841413 -935.632482297947 -0.160715518386 -935.637911994951 -0.005429697003 -935.652816008801 -0.014904013850 -935.653163172733 -0.000347163932 -935.653194749699 -0.000031576966 -935.653205942991 -0.000011193292 -935.653337038048 -0.000131095057 -935.653337195019 -0.000000156971 -935.653337166498 0.000000028521 -935.653337240489 -0.000000073991 -935.653337248571 -0.000000008082 -935.653337248910 -0.000000000339 -935.653337248906 0.000000000003 -935.653337248913 -0.000000000007 -935.653337249 16 9.321283829344e+02 -3.716782668739e+03 1.090414889716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 4160749568 MDV= 4093048273 LenX= 4093048273 LenY= 4093024728 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 1.82D+02 6.99D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 8.46D+01 1.84D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 2.13D-01 5.19D-02. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 7.15D-05 8.89D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 6.72D-09 6.51D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 6.71D-13 1.24D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 3.25D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.986 -0.241 121.626 7.256 1.944 82.828 218.659 -7.667 226.203 16.606 6.617 140.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT616.300S Mon May 8 12:10:12 2017 -100.67715 -14.01958 -14.01734 -14.01712 -9.99756 -9.99615 -9.99608 -9.94886 -9.91262 -9.91232 -9.90394 -9.90126 -9.15586 -6.98127 -6.96827 -6.96796 -0.95243 -0.83970 -0.83896 -0.76621 -0.71366 -0.69399 -0.67860 -0.64233 -0.57941 -0.56800 -0.53057 -0.51136 -0.44175 -0.43653 -0.41869 -0.41187 -0.38921 -0.38775 -0.37403 -0.36914 -0.35825 -0.35015 -0.34738 -0.32977 -0.32515 -0.31086 -0.30857 -0.28367 -0.28042 -0.24657 -0.24369 -0.21895 -0.21684 -0.08742 -0.08699 -0.01990 0.04026 0.09153 0.09431 0.09997 0.10599 0.11409 0.12402 0.13151 0.14341 0.14543 0.15507 0.16763 0.17190 0.17510 0.17598 0.18392 0.18817 0.20792 0.21147 0.21639 0.22117 0.23394 0.24064 0.25353 0.25652 0.26814 0.27193 0.28792 0.30412 0.30712 0.31747 0.32327 0.34033 0.36130 0.36680 0.37584 0.38415 0.40833 0.41199 0.42429 0.43323 0.44991 0.46825 0.48220 0.48985 0.54657 0.54807 0.56444 0.57975 0.58481 0.60831 0.63560 0.66170 0.69778 0.70905 0.73444 0.74538 0.77812 0.81605 0.82786 0.85010 0.85164 0.85544 0.89835 0.92050 0.93255 0.97114 1.00678 1.02073 1.04402 1.06241 1.09684 1.11184 1.12095 1.14620 1.15559 1.16875 1.23455 1.27989 1.30205 1.30629 1.40861 1.44442 1.47991 5.91328 5.92143 5.93973 8.66414 22.41589 22.43018 22.44296 22.50406 22.61488 22.61936 22.62398 22.66223 31.46335 31.52119 31.54852 217.53686 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 Cl N N N C C C C C C C C H H H H H H H H H H H H -0.097665 -0.061540 -0.020469 -0.034379 -0.450349 -0.340663 0.025650 -0.588416 0.048630 0.027217 -0.750546 -0.746097 0.258078 0.246239 0.220163 0.230953 0.297380 0.262076 0.252008 0.241996 0.241953 0.250582 0.242906 0.244292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N C C C C C C C C -0.097665 -0.061540 -0.020469 -0.034379 0.053968 0.110454 0.025650 -0.028960 0.048630 0.027217 -0.014588 -0.008318 0.00000 -6.13087680e-01 5.41650028e-01 6.34799697e-01 1.34986189e+02 -2.40875077e-01 1.21625905e+02 7.25637344e+00 1.94351271e+00 8.28276035e+01 -8.2006 -0.0022 -0.0009 -0.0002 4.6628 9.0465 19.2336 39.7333 48.2190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0621 39.7153 48.2002 51.1281 109.2326 144.7762 169.7111 174.6615 201.2804 231.6673 280.1807 344.1482 414.7879 478.9197 545.5268 556.6160 573.0584 582.1186 587.0396 633.9644 775.0591 812.3438 866.6431 905.6640 921.0863 940.4941 971.5779 1002.5162 1030.3944 1037.7849 1046.3931 1057.5409 1117.2889 1125.9598 1166.7058 1175.4898 1261.9073 1278.2994 1301.3382 1326.8740 1356.8369 1363.9080 1384.5494 1393.1464 1420.2503 1431.3806 1438.9658 1441.3588 1454.7918 1456.3910 1456.8878 1458.1943 1487.3481 1495.2975 2991.7430 2993.2612 2997.7276 2999.0920 3040.0733 3055.1558 3067.0132 3079.1488 3080.2288 3135.2219 3135.6982 3153.4755 4.4688 6.2346 1.0393 1.0480 4.0257 4.7676 5.6493 3.9197 2.6609 2.6881 2.4485 2.3660 2.4899 3.3732 4.6741 4.2277 3.9606 3.0943 4.0570 4.0775 2.2855 2.1894 3.3142 2.2857 12.1840 3.2566 1.8193 1.9168 2.1612 1.9752 1.7104 1.6628 1.6580 1.8196 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