Gaussian 09 GINC-KIMIK2024 CBGUSER 000243528 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 133.5346 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,3,1,2/E:(2,3,4)/CRV:1.3,6.3/rA:23ClNCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s8;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5788.inp" -scrdir="/scratch/" chk=000243528.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 8 3 7 10 4 5 6 11 12 13 14 15 16 17 18 19 8 20 21 9 22 23 1.7452 1.505 1.4829 1.0251 1.5436 1.5385 1.5416 1.0975 1.0943 1.0937 1.0955 1.0972 1.094 1.0936 1.0946 1.0958 1.5057 1.1208 1.1167 1.3277 1.0822 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 5 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 2 8 8 20 1 1 7 8 8 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 10 10 4 5 6 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 7 9 9 22 23 23 116.7475 110.4267 110.0484 105.7791 108.9939 112.7585 109.8034 109.4319 109.9752 110.9877 110.9968 112.2783 107.4324 107.5454 107.3771 111.9702 110.8529 111.2088 107.3925 107.4254 107.7883 112.0718 111.1823 111.8368 107.3027 107.3329 106.8295 115.3099 106.6817 109.1865 108.3739 111.6064 105.0615 113.6125 118.9976 127.3793 123.8688 123.2431 112.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 3 3 3 10 10 10 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 2 2 20 20 21 21 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 4 5 6 4 5 6 8 20 21 8 20 21 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 9 1 9 1 9 22 23 22 23 179.9644 -62.0273 60.397 53.2842 171.2924 -66.2832 -82.732 156.8887 43.8408 44.1349 -76.2444 170.7076 53.4069 172.808 -66.997 -64.0592 55.3419 175.5369 175.1403 -65.4586 54.7364 67.2702 -52.6364 -172.5361 -177.2869 62.8064 -57.0933 -56.8149 -176.7216 63.3787 53.1206 173.2086 -67.4646 -64.3115 55.7765 175.1034 174.9925 -64.9195 54.4073 129.4713 -51.7382 -111.0784 67.7121 4.1393 -177.0702 -0.8894 178.6889 -179.6223 -0.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 3741 NPrTT= 17996 LenC2= 3600 LenP2D= 12477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.87D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00188 0.00265 0.00287 0.00326 0.00481 0.01260 0.02137 0.02962 0.03480 0.04608 0.04944 0.05261 0.05443 0.05471 0.05488 0.05515 0.05548 0.05883 0.06123 0.06733 0.09885 0.12442 0.13770 0.14861 0.15482 0.15628 0.15789 0.15837 0.15978 0.16002 0.16024 0.16052 0.16086 0.16276 0.16329 0.16721 0.20562 0.23552 0.25081 0.25764 0.27874 0.28652 0.28863 0.29557 0.31573 0.32130 0.33112 0.33951 0.34045 0.34102 0.34211 0.34332 0.34385 0.34419 0.34485 0.35065 0.35476 0.36076 0.37394 0.39892 0.44283 0.62209 RFO step: Lambda=-1.09114911D-07. 1 2 3 0.00175080 0.00000876 0.00000000 0.00000655 0.00000436 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.50879 2.81221 2.74395 1.92972 2.92684 2.93694 2.94508 2.08809 2.08606 2.09325 2.09002 2.08617 2.08922 2.08875 2.09049 2.08821 2.89230 2.10066 2.09033 2.54848 2.06428 2.06841 2.15442 2.02392 2.03063 1.85534 1.91298 1.97322 1.90372 1.91134 1.90583 1.93041 1.92912 1.93629 1.89282 1.89409 1.87963 1.94903 1.92059 1.92940 1.88890 1.87306 1.90140 1.93757 1.93133 1.93783 1.88884 1.88187 1.88442 2.02466 1.93686 1.90968 1.85824 1.88835 1.83594 1.94276 2.07306 2.26628 2.13708 2.08256 2.06342 3.12793 -1.10010 1.03042 0.40642 2.46157 -1.69109 -1.72234 2.43754 0.41927 0.99770 -1.12561 3.13931 1.04355 3.14007 -1.05927 -1.01773 1.07879 -3.12055 -3.10249 -1.00596 1.07788 1.14761 -0.95049 -3.05152 -3.11087 1.07421 -1.02682 -1.02270 -3.12080 1.06135 1.12199 -3.06353 -0.97123 -0.94322 1.15445 -3.03643 -3.02668 -0.92901 1.16329 -3.11377 -0.02380 -0.94916 2.14081 1.01663 -2.17659 -0.01725 -3.14125 -3.10396 0.05522 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00059 0.00026 0.00015 0.00019 -0.00026 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00003 0.00009 0.00000 -0.00010 0.00001 -0.00009 0.00008 0.00000 0.00005 -0.00021 -0.00087 -0.00048 -0.00021 -0.00043 0.00039 0.00009 0.00010 0.00006 -0.00015 -0.00001 0.00009 0.00002 0.00005 0.00001 -0.00002 -0.00008 -0.00005 0.00003 0.00000 0.00013 0.00006 -0.00022 0.00016 -0.00010 0.00003 0.00007 0.00026 -0.00027 -0.00013 -0.00003 0.00021 -0.00007 -0.00039 0.00032 0.00004 0.00010 -0.00005 -0.00004 -0.00241 -0.00265 -0.00261 0.00202 0.00178 0.00181 0.00164 0.00170 0.00201 -0.00288 -0.00282 -0.00251 -0.00067 -0.00075 -0.00069 -0.00010 -0.00017 -0.00011 -0.00028 -0.00036 -0.00030 0.00015 0.00018 0.00011 -0.00029 -0.00027 -0.00034 -0.00009 -0.00006 -0.00013 0.00011 -0.00012 -0.00008 0.00007 -0.00016 -0.00013 -0.00013 -0.00037 -0.00033 -0.00136 -0.00203 -0.00155 -0.00223 -0.00155 -0.00222 -0.00023 -0.00066 0.00050 0.00008 0.00013 0.00026 0.00024 0.00017 -0.00011 -0.00006 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00005 0.00003 -0.00007 -0.00001 0.00000 -0.00064 -0.00078 -0.00071 -0.00016 -0.00026 0.00024 0.00000 0.00008 0.00009 -0.00009 0.00001 -0.00006 0.00015 0.00000 -0.00001 0.00003 0.00001 0.00010 0.00001 -0.00013 -0.00003 0.00016 -0.00007 -0.00005 -0.00002 0.00004 -0.00007 0.00030 -0.00033 -0.00004 0.00000 -0.00007 0.00014 -0.00001 -0.00016 0.00016 -0.00010 0.00009 0.00001 0.00020 -0.00002 0.00007 0.00610 0.00588 0.00597 0.00207 0.00211 0.00216 -0.00386 -0.00382 -0.00377 0.00018 0.00032 0.00027 0.00058 0.00072 0.00066 0.00042 0.00056 0.00051 0.00092 0.00089 0.00085 0.00059 0.00055 0.00051 0.00074 0.00070 0.00066 -0.00123 -0.00119 -0.00136 -0.00123 -0.00119 -0.00136 -0.00134 -0.00130 -0.00146 -0.00011 -0.00045 -0.00033 -0.00067 -0.00020 -0.00055 -0.00007 -0.00008 0.00029 0.00028 0.00005 0.00085 0.00050 0.00032 0.00007 -0.00033 -0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00003 0.00004 0.00003 0.00000 -0.00010 -0.00004 -0.00006 0.00001 -0.00001 0.00005 -0.00088 -0.00167 -0.00121 -0.00037 -0.00069 0.00062 0.00009 0.00017 0.00015 -0.00024 0.00000 0.00004 0.00018 0.00005 -0.00001 0.00000 -0.00007 0.00005 0.00004 -0.00013 0.00010 0.00023 -0.00030 0.00011 -0.00012 0.00007 0.00000 0.00056 -0.00059 -0.00017 -0.00003 0.00014 0.00007 -0.00040 0.00016 0.00020 0.00000 0.00004 -0.00003 -0.00220 -0.00266 -0.00253 0.00811 0.00765 0.00778 0.00371 0.00381 0.00417 -0.00674 -0.00664 -0.00628 -0.00049 -0.00043 -0.00042 0.00048 0.00054 0.00055 0.00013 0.00020 0.00021 0.00108 0.00107 0.00095 0.00030 0.00028 0.00017 0.00065 0.00064 0.00053 -0.00112 -0.00131 -0.00144 -0.00116 -0.00136 -0.00148 -0.00147 -0.00166 -0.00179 -0.00146 -0.00248 -0.00188 -0.00290 -0.00175 -0.00277 -0.00030 -0.00073 0.00079 0.00036 3.50884 2.81306 2.74445 1.93003 2.92691 2.93661 2.94502 2.08806 2.08609 2.09326 2.09004 2.08611 2.08925 2.08879 2.09052 2.08820 2.89220 2.10062 2.09027 2.54849 2.06427 2.06846 2.15353 2.02224 2.02942 1.85497 1.91229 1.97385 1.90381 1.91151 1.90598 1.93017 1.92911 1.93633 1.89300 1.89414 1.87962 1.94904 1.92053 1.92945 1.88894 1.87293 1.90149 1.93780 1.93103 1.93794 1.88872 1.88194 1.88442 2.02522 1.93627 1.90951 1.85822 1.88849 1.83600 1.94236 2.07322 2.26648 2.13707 2.08260 2.06339 3.12573 -1.10276 1.02788 0.41453 2.46922 -1.68332 -1.71863 2.44135 0.42344 0.99096 -1.13225 3.13303 1.04306 3.13964 -1.05969 -1.01725 1.07933 -3.12000 -3.10235 -1.00577 1.07808 1.14869 -0.94943 -3.05057 -3.11057 1.07450 -1.02665 -1.02205 -3.12016 1.06188 1.12087 -3.06484 -0.97267 -0.94438 1.15310 -3.03792 -3.02815 -0.93067 1.16150 -3.11523 -0.02628 -0.95104 2.13791 1.01488 -2.17935 -0.01755 3.14120 -3.10317 0.05557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.007519 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.486105e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 8 3 7 10 4 5 6 11 12 13 14 15 16 17 18 19 8 20 21 9 22 23 1.8568 1.4882 1.452 1.0212 1.5488 1.5542 1.5585 1.105 1.1039 1.1077 1.106 1.104 1.1056 1.1053 1.1062 1.105 1.5305 1.1116 1.1062 1.3486 1.0924 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 2 2 2 4 4 5 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 2 8 8 20 1 1 7 8 8 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 10 10 4 5 6 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 7 9 9 22 23 23 123.4389 115.9619 116.3465 106.3033 109.6055 113.0572 109.0754 109.5116 109.1958 110.6045 110.5302 110.9414 108.4507 108.5231 107.695 111.6712 110.0417 110.5465 108.2259 107.3182 108.9419 111.0148 110.6572 111.0296 108.2223 107.8231 107.9695 116.0043 110.9742 109.4168 106.4696 108.1943 105.1913 111.3119 118.7774 129.8483 122.4455 119.3219 118.2252 -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 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 7 7 7 10 10 10 3 3 3 10 10 10 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 2 2 20 20 21 21 1 1 7 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 4 5 6 4 5 6 8 20 21 8 20 21 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 9 1 9 1 9 22 23 22 179.2173 -63.0311 59.0385 23.2862 141.0377 -96.8926 -98.6825 139.6606 24.0224 57.1641 -64.4928 179.869 59.7909 179.9128 -60.6919 -58.3117 61.8102 -178.7945 -177.7594 -57.6375 61.7578 65.7531 -54.4591 -174.8394 -178.2398 61.548 -58.8323 -58.5965 -178.8087 60.811 64.285 -175.5271 -55.6474 -54.0425 66.1454 -173.9749 -173.416 -53.2282 66.6515 -178.4059 -1.3638 -54.3829 122.6592 58.2487 -124.7092 -0.9881 180.0195 -177.844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 133.5346 AuxInfo=1/0/N:9,4,5,6,7,8,3,1,2/E:(2,3,4)/CRV:1.3,6.3/rA:23ClNCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s8;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.890750 0.000000 4.255832 1.504966 0.000000 5.720792 2.431295 1.543639 0.000000 4.565602 2.477749 1.538542 2.521740 0.000000 3.746436 2.537028 1.541609 2.518483 2.522730 0.000000 2.723607 1.482902 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74382 1.22405 0.97418 1.01070 1.08303 0.93904 1.80174 1.79828 1.78890 0.22756 0.22759 0.22797 0.90869 0.86769 0.75241 0.95065 0.85615 0.65918 1.15942 0.83092 0.83839 0.76798 0.90638 1.20277 0.91754 0.12264 0.44726 0.10307 1.17446 0.81408 0.73915 0.44081 0.80059 0.85074 0.87449 -0.00465 -0.00865 0.03120 1.17424 0.81423 0.72693 0.69420 0.89623 0.93137 0.89166 0.19244 0.24107 0.17800 1.17423 0.81426 0.72722 0.68274 0.91601 0.92439 0.88186 0.22153 0.23063 0.15056 1.17423 0.81423 0.72645 0.68491 0.92610 0.87236 0.92537 0.20803 0.13172 0.23588 1.17429 0.81418 0.72757 0.67687 0.84575 0.89033 0.91122 0.10875 0.14761 0.20988 1.17455 0.81386 0.77470 0.45592 0.85449 0.84909 0.84178 0.15057 0.02240 -0.05507 1.17431 0.81427 0.74568 0.56172 0.83912 0.90215 0.92346 0.25231 0.25428 0.12525 0.51014 0.23825 0.51163 0.24872 0.51461 0.27315 0.51639 0.27520 0.51719 0.27064 0.51173 0.25044 0.51427 0.27063 0.51556 0.26943 0.51493 0.27162 0.51493 0.25628 0.50547 0.24855 0.50693 0.25517 0.51308 0.23723 0.51601 0.25723 -0.5047 0.1423 -1.2875 1.3902 -64.1093 -66.9511 -62.6209 -1.8069 -3.7737 -2.7577 0.4511 -2.3906 1.9395 -1.8069 -3.7737 -2.7577 -19.3306 -77.1349 -74.2580 0.7560 -24.1391 -29.1332 -2.0182 -27.3932 -23.8489 -4.8352 -1401.8516 -492.2822 -540.4603 -160.2425 -138.9919 -155.0683 -79.4668 -119.4229 -73.6120 -300.6612 -331.2821 -173.6262 -34.7087 -44.8930 -54.7602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.5346 AuxInfo=1/0/N:9,4,5,6,7,8,3,1,2/E:(2,3,4)/CRV:1.3,6.3/rA:23ClNCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s8;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.157578 0.000000 5.156867 1.488158 0.000000 6.464136 2.430536 1.548815 0.000000 5.652658 2.486391 1.554161 2.527367 0.000000 5.107594 2.541673 1.558467 2.537722 2.537124 0.000000 2.802837 1.452036 2.589305 3.833439 3.146033 3.184177 0.000000 1.856774 2.529770 3.551360 4.726989 4.396439 3.564829 1.530541 0.000000 2.770787 3.043389 3.884854 4.790742 5.060036 3.591455 2.608913 1.348598 0.000000 4.543196 1.021163 2.141942 2.482392 3.333472 3.113698 2.113594 2.828729 3.017515 0.000000 6.834405 2.677922 2.196433 1.104970 2.758992 3.508090 4.077051 5.170351 5.383107 2.617249 0.000000 7.297031 3.406157 2.194681 1.103896 2.786403 2.763173 4.727432 5.591714 5.612346 3.564387 1.792103 0.000000 6.511405 2.691661 2.202772 1.107702 3.504505 2.804876 4.082672 4.678870 4.450035 2.372568 1.796009 1.785756 0.000000 5.068302 2.810567 2.215431 3.507323 1.105991 2.787794 2.931739 4.111722 4.959093 3.798659 3.792841 3.798193 4.378937 0.000000 6.019197 2.695255 2.193193 2.778268 1.103952 3.503083 3.388629 4.824362 5.587879 3.409301 2.550927 3.159767 3.791422 1.790439 0.000000 6.597371 3.448018 2.200861 2.764099 1.105570 2.788701 4.188853 5.329380 5.869733 4.209981 3.088683 2.565032 3.793816 1.781425 1.798156 0.000000 5.253900 2.855404 2.210438 2.745612 3.508304 1.105320 3.560893 3.587866 3.201261 3.095675 3.784436 3.035621 2.555786 3.835069 4.365359 3.774768 0.000000 6.079684 3.490168 2.206578 2.839313 2.730754 1.106241 4.184820 4.632079 4.648745 4.066831 3.833488 2.614771 3.241653 3.043089 3.764102 2.523029 1.791709 0.000000 4.339664 2.790256 2.210408 3.507458 2.845940 1.105031 2.889176 3.064290 3.271105 3.516182 4.370015 3.808289 3.791057 2.649296 3.841224 3.230892 1.786205 1.788610 0.000000 2.886850 2.121236 3.422470 4.493011 3.769373 4.245835 1.111620 2.131422 3.277609 2.530043 4.486173 5.455214 4.755672 3.551243 3.705509 4.868158 4.612333 5.219353 3.984505 0.000000 2.947838 2.097592 2.689323 4.147098 2.755797 3.124196 1.106154 2.150206 3.305033 3.000231 4.440636 4.866435 4.608265 2.185492 3.127957 3.743093 3.777490 3.960212 2.599384 1.761734 0.000000 2.915277 4.134922 4.932812 5.812237 6.093621 4.461843 3.590938 2.143057 1.092371 4.066137 6.439262 6.590618 5.391419 5.922430 6.657526 6.869474 3.969006 5.455942 4.046935 4.158113 4.201378 0.000000 3.792828 2.748389 3.400627 4.025646 4.785921 3.114903 2.874408 2.112466 1.094553 2.520671 4.683281 4.822912 3.522631 4.915182 5.324079 5.503351 2.497053 4.143285 3.134054 3.636531 3.639109 1.876770 0.000000 2.7002629 0.6136261 0.5762393 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 17996 LenC2= 3568 LenP2D= 12331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.83D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -789.072542312649 -789.124383363792 -0.051841051144 -789.331925353187 -0.207541989395 -789.343362424532 -0.011437071345 -789.362373516982 -0.019011092450 -789.363459112453 -0.001085595470 -789.363523398407 -0.000064285954 -789.363528387348 -0.000004988941 -789.363584117914 -0.000055730566 -789.363584277419 -0.000000159504 -789.363584265922 0.000000011497 -789.363584325576 -0.000000059655 -789.363584329825 -0.000000004248 -789.363584330002 -0.000000000177 -789.363584330031 -0.000000000029 -789.363584330023 0.000000000008 -789.363584330 16 7.867359024310e+02 -2.965971063440e+03 8.358745983116e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98580695e-01 5.59802449e-02 -5.06549652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010637013 0.022980596 0.037607660 -0.002293048 -0.000721193 0.009646440 0.000759287 -0.003417626 -0.006425391 -0.001599703 -0.004507801 0.003182295 -0.000092224 -0.004185203 -0.000525622 -0.001073983 0.003906116 0.003451538 -0.005200183 -0.023880235 -0.000979912 -0.007870990 -0.016674042 -0.004650530 0.010959605 0.008949693 -0.022944459 -0.000696263 -0.000521424 -0.005610315 0.001124754 -0.005045769 0.000788535 -0.005673904 0.004228565 0.002383904 0.004167956 0.004400177 -0.006922435 0.002918410 0.002780810 0.005035253 -0.000262455 -0.004930503 -0.002124972 -0.005581444 0.004599744 0.000706671 0.003051605 0.001173783 -0.007445377 -0.007689470 0.002692325 0.001526275 0.003526681 0.000556854 0.004418796 -0.002071480 0.005957552 0.001201143 0.003570080 0.003101753 -0.009853679 0.004110973 0.007563897 0.003993064 -0.004721218 -0.009008069 -0.006458882 0.037607660 0.008392476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.375770317956 -789.375847582948 -0.000077264992 -789.375846983647 0.000000599302 -789.375848215548 -0.000001231901 -789.375974424649 -0.000126209101 -789.375974609522 -0.000000184874 -789.375974484559 0.000000124963 -789.375974667261 -0.000000182702 -789.375974668783 -0.000000001522 -789.375974668856 -0.000000000073 -789.375974668867 -0.000000000011 -789.375974669 11 7.862773019648e+02 -2.925571964325e+03 8.159827540857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 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 -100.691668 -13.982095 -9.962229 -9.946023 -9.940025 -9.902675 -9.888719 -9.881434 -9.880426 -9.170596 -6.995894 -6.982996 -6.982596 -0.831919 -0.777756 -0.715924 -0.672950 -0.629343 -0.615523 -0.611648 -0.507706 -0.490724 -0.440764 -0.427773 -0.423558 -0.394551 -0.380728 -0.372948 -0.363769 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-0.58586 -0.38602 -0.48751 -0.69188 0.62163 -0.40865 -0.04726 0.54901 -0.06231 -1.39982 -1.47489 -1.25177 0.25965 -0.86815 -0.33190 -1.56619 -0.54500 -0.28988 1.01430 -0.40931 0.12441 -0.10420 -0.50555 -0.66028 0.22807 0.21497 -0.07452 -0.27927 -0.40990 -0.72477 -0.59960 0.50234 0.74585 1.01993 -0.34905 -0.88867 -0.24714 2.89503 -0.57873 -0.23984 -0.22084 1.76802 -0.80456 0.01332 0.16478 -0.02502 0.18598 -0.03055 -0.01677 -0.08527 0.01127 0.00349 0.00792 -0.10661 0.01373 0.03982 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74383 1.22403 0.97433 1.01131 1.08244 0.93952 1.79096 1.80243 1.79413 0.22853 0.22778 0.22824 0.76973 0.91432 0.81053 0.75441 0.98001 0.81759 1.15914 0.83132 0.81150 0.71582 0.93366 1.19566 0.97054 0.14240 0.45072 0.15743 1.17449 0.81411 0.73892 0.44164 0.78602 0.84904 0.87695 0.00867 -0.00428 0.02510 1.17426 0.81425 0.72536 0.70603 0.90164 0.92290 0.87977 0.21036 0.23452 0.16722 1.17428 0.81427 0.72715 0.68308 0.90291 0.91855 0.87793 0.20302 0.22787 0.15346 1.17429 0.81427 0.72700 0.68630 0.91893 0.86312 0.91668 0.20908 0.13003 0.23189 1.17429 0.81423 0.73157 0.64472 0.83613 0.91731 0.89709 0.05593 0.18098 0.16712 1.17477 0.81388 0.77675 0.50948 0.75860 0.85957 0.83515 -0.01263 0.13107 0.05460 1.17437 0.81429 0.74758 0.57889 0.91901 0.83957 0.87927 0.25350 0.22562 0.14795 0.50200 0.21776 0.50961 0.25995 0.51038 0.27181 0.51085 0.28388 0.51253 0.28250 0.50973 0.26296 0.51066 0.28021 0.51196 0.28638 0.51047 0.28186 0.51154 0.26296 0.50910 0.24229 0.50980 0.25448 0.50756 0.24510 0.50745 0.27016 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 Cl N C C C C C C C H H H H H H H H H H H H H H -0.094121 -0.368192 0.289329 -0.736318 -0.682513 -0.671599 -0.419377 0.098785 -0.580040 0.280240 0.230441 0.217813 0.205268 0.204970 0.227310 0.209131 0.201658 0.207666 0.225501 0.248605 0.235714 0.247335 0.222393 0.00000 -8.68411230e-01 1.53431953e-02 -5.82220886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2073 0.0390 -1.4799 2.6577 -69.6937 -65.0052 -62.9742 -0.8874 -3.4405 -1.0840 -3.8026 0.8859 2.9168 -0.8874 -3.4405 -1.0840 -85.5899 -46.1201 -61.3291 -15.7832 -10.7416 -30.1879 -20.9724 -14.0298 -22.4420 -5.2328 -2008.7485 -354.2628 -477.4927 -89.5408 -199.8787 -85.0936 4.9812 -165.8100 7.3809 -372.2742 -424.0933 -135.5087 -8.9192 -61.9593 -29.8218 0 -789.3759747 9.374E-9 2.788E-5 -2.8271654,0.6586079,2.1685575,-0.6597485,-2.5579093,-0.8059098 C01 [X(C7H14Cl1N1)] -0.8684112 0.0153432 -0.5822209 @ 0.000007223 0.000001536 0.000009437 -0.000040987 -0.000150996 0.000037486 -0.000022001 0.000049727 -0.000006160 -0.000015776 -0.000039075 0.000008929 0.000056572 -0.000024462 -0.000039561 -0.000002590 0.000014941 0.000003260 0.000058225 0.000007906 0.000013404 -0.000026511 0.000020332 -0.000005680 -0.000017499 0.000017594 0.000018762 0.000028116 0.000059488 -0.000055947 0.000019162 0.000000593 -0.000003757 0.000003052 0.000009921 -0.000006541 0.000013024 0.000005999 -0.000010701 -0.000004740 -0.000001581 0.000007468 -0.000001232 -0.000009489 -0.000005155 -0.000018486 -0.000008506 0.000007283 0.000000870 0.000005314 -0.000003526 -0.000001726 -0.000004920 -0.000000463 -0.000000605 -0.000011559 0.000015017 -0.000015580 0.000006123 -0.000004754 -0.000015217 0.000029063 0.000004130 0.000005644 0.000011628 0.000016010 -0.000008940 0.000010422 0.000001061 133.5346 AuxInfo=1/0/N:9,4,5,6,7,8,3,1,2/E:(2,3,4)/CRV:1.3,6.3/rA:23ClNCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s8;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243528 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 133.5346 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,3,1,2/E:(2,3,4)/CRV:1.3,6.3/rA:23ClNCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s8;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6757.inp" -scrdir="/scratch/" chk=000243528-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 000243528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000345 0.000072 0.053260 0.021892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.9359426001 126 284 126 40 40 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 23 23 23 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 0 133.5346 AuxInfo=1/0/N:9,4,5,6,7,8,3,1,2/E:(2,3,4)/CRV:1.3,6.3/rA:23ClNCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s8;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.157578 0.000000 5.156867 1.488159 0.000000 6.464136 2.430536 1.548816 0.000000 5.652658 2.486391 1.554160 2.527368 0.000000 5.107594 2.541673 1.558466 2.537722 2.537123 0.000000 2.802837 1.452035 2.589305 3.833440 3.146033 3.184178 0.000000 1.856773 2.529770 3.551360 4.726990 4.396439 3.564830 1.530541 0.000000 2.770786 3.043389 3.884854 4.790743 5.060035 3.591455 2.608913 1.348598 0.000000 4.543197 1.021163 2.141942 2.482392 3.333472 3.113698 2.113594 2.828730 3.017516 0.000000 6.834405 2.677922 2.196433 1.104970 2.758993 3.508089 4.077051 5.170352 5.383108 2.617248 0.000000 7.297031 3.406157 2.194681 1.103895 2.786403 2.763172 4.727431 5.591714 5.612346 3.564387 1.792102 0.000000 6.511404 2.691661 2.202772 1.107702 3.504505 2.804874 4.082671 4.678870 4.450035 2.372567 1.796009 1.785756 0.000000 5.068301 2.810567 2.215431 3.507324 1.105991 2.787794 2.931739 4.111722 4.959092 3.798659 3.792841 3.798194 4.378937 0.000000 6.019197 2.695256 2.193194 2.778268 1.103953 3.503083 3.388629 4.824363 5.587879 3.409301 2.550927 3.159767 3.791422 1.790440 0.000000 6.597371 3.448018 2.200861 2.764099 1.105570 2.788701 4.188853 5.329381 5.869733 4.209981 3.088683 2.565032 3.793816 1.781425 1.798156 0.000000 5.253900 2.855404 2.210437 2.745612 3.508304 1.105320 3.560893 3.587867 3.201261 3.095675 3.784435 3.035620 2.555785 3.835069 4.365359 3.774768 0.000000 6.079684 3.490169 2.206578 2.839314 2.730754 1.106241 4.184821 4.632079 4.648745 4.066831 3.833488 2.614771 3.241653 3.043090 3.764103 2.523030 1.791710 0.000000 4.339664 2.790257 2.210408 3.507458 2.845940 1.105032 2.889177 3.064290 3.271105 3.516182 4.370015 3.808288 3.791056 2.649296 3.841225 3.230893 1.786205 1.788610 0.000000 2.886849 2.121235 3.422470 4.493011 3.769372 4.245835 1.111620 2.131422 3.277609 2.530043 4.486173 5.455213 4.755671 3.551243 3.705509 4.868157 4.612333 5.219353 3.984505 0.000000 2.947838 2.097592 2.689323 4.147098 2.755797 3.124196 1.106154 2.150206 3.305032 3.000231 4.440636 4.866435 4.608264 2.185491 3.127957 3.743093 3.777490 3.960213 2.599384 1.761733 0.000000 2.915277 4.134921 4.932812 5.812237 6.093621 4.461843 3.590938 2.143057 1.092370 4.066137 6.439261 6.590618 5.391418 5.922429 6.657526 6.869473 3.969006 5.455942 4.046934 4.158112 4.201377 0.000000 3.792828 2.748389 3.400627 4.025646 4.785921 3.114903 2.874408 2.112467 1.094554 2.520671 4.683281 4.822912 3.522630 4.915181 5.324079 5.503351 2.497053 4.143285 3.134054 3.636531 3.639109 1.876770 0.000000 C7H14ClN 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 0 133.5346 AuxInfo=1/0/N:9,4,5,6,7,8,3,1,2/E:(2,3,4)/CRV:1.3,6.3/rA:23ClNCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s8;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7002633 0.6136261 0.5762393 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= 3741 NPrTT= 17996 LenC2= 3568 LenP2D= 12331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.83D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -789.101201885857 -789.063146980404 0.038054905453 -789.302791838962 -0.239644858558 -789.361045200744 -0.058253361782 -789.372446533114 -0.011401332370 -789.375613257752 -0.003166724637 -789.375871081620 -0.000257823868 -789.375891062925 -0.000019981305 -789.375892162365 -0.000001099440 -789.375921108035 -0.000028945670 -789.375921354257 -0.000000246222 -789.375921309829 0.000000044427 -789.375921370299 -0.000000060470 -789.375921373149 -0.000000002850 -789.375921373210 -0.000000000061 -789.375921373223 -0.000000000013 -789.375921373216 0.000000000007 -789.375921373 17 7.862775134703e+02 -2.925572284506e+03 8.159829070628e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33083946. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.78D-15 1.39D-09 XBig12= 1.28D+02 7.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 2.90D+01 1.92D+00. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 1.38D-01 7.31D-02. 69 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 2.90D-05 6.07D-04. 31 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 2.21D-09 5.73D-06. 3 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 1.40D-13 6.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 310 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.971 -5.397 94.498 2.997 0.202 70.446 167.784 -20.495 172.288 7.601 -1.210 111.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.400S 2018-01-20T18:29:03.000+01:00 -100.69167 -13.98208 -9.96223 -9.94601 -9.94003 -9.90268 -9.88871 -9.88143 -9.88041 -9.17060 -6.99589 -6.98300 -6.98259 -0.83192 -0.77776 -0.71592 -0.67295 -0.62934 -0.61552 -0.61165 -0.50770 -0.49073 -0.44076 -0.42777 -0.42356 -0.39454 -0.38072 -0.37294 -0.36377 -0.34314 -0.33800 -0.33066 -0.32063 -0.31985 -0.29389 -0.28850 -0.28606 -0.26130 -0.22186 -0.17065 -0.03045 -0.01480 0.05804 0.08705 0.10457 0.11324 0.11842 0.12157 0.12523 0.13054 0.13757 0.16329 0.16509 0.17061 0.17646 0.18993 0.19565 0.19672 0.20747 0.21054 0.22233 0.23551 0.25709 0.27268 0.27748 0.29102 0.30282 0.32340 0.33450 0.34658 0.35377 0.36688 0.38014 0.38468 0.39215 0.41026 0.41175 0.44098 0.47023 0.47459 0.51140 0.52507 0.54760 0.57088 0.66387 0.68362 0.69165 0.70623 0.73757 0.77355 0.80089 0.82523 0.88359 0.91007 0.92952 0.95949 0.96615 1.03018 1.04072 1.05607 1.08062 1.08828 1.11445 1.13042 1.14622 1.17217 1.20155 1.22274 1.25336 1.27724 1.28325 1.38169 1.47379 5.88988 5.91305 5.92062 8.74953 22.35414 22.49963 22.60754 22.63313 22.63806 22.65228 22.67486 31.50993 217.63830 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 Cl N C C C C C C C H H H H H H H H H H H H H H -0.094098 -0.368391 0.289605 -0.736300 -0.682494 -0.671534 -0.419294 0.098727 -0.580063 0.280256 0.230439 0.217788 0.205239 0.204956 0.227305 0.209114 0.201593 0.207628 0.225480 0.248586 0.235711 0.247365 0.222384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N C C C C C C C -0.094098 -0.088135 0.289605 -0.082835 -0.041119 -0.036833 0.065003 0.098727 -0.110315 0.00000 -9.61636506e-01 3.91717476e-01 -1.22405550e-01 1.13971461e+02 -5.39737064e+00 9.44984630e+01 2.99705384e+00 2.02178211e-01 7.04460466e+01 -25.1375 -11.3464 -0.0031 -0.0024 -0.0018 5.8353 33.4952 45.2241 85.8151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8673 44.7733 85.7349 174.5869 205.6565 222.9653 241.4379 249.0172 255.0988 286.0233 340.5188 366.7846 386.1720 390.8369 430.9960 459.2217 523.5938 626.3785 680.4644 724.4607 874.4782 876.1513 892.7630 899.9232 920.0207 938.6978 981.4884 1018.4646 1038.0374 1082.7888 1162.9719 1205.9563 1215.7639 1233.9715 1282.9767 1331.8856 1370.0868 1373.4640 1383.8557 1397.3987 1441.7648 1451.4028 1455.2854 1460.1269 1464.8467 1477.9677 1483.1229 1492.2147 1663.0190 2944.2891 2971.7608 2974.0105 2980.6424 3033.4663 3064.5656 3067.4291 3073.8725 3080.4021 3088.4205 3094.4341 3119.6672 3231.2061 3544.0715 2.9950 4.0576 3.9415 1.0831 3.1998 1.4594 1.7958 1.1540 1.6325 1.4628 2.4652 2.1930 2.7800 2.7794 2.4568 2.9757 2.8704 3.5197 1.0756 3.2343 2.4586 2.2868 1.7307 1.3609 1.6677 1.2020 1.7031 1.3868 1.5080 2.1472 3.4187 1.4815 2.7618 2.8314 1.8131 1.3087 1.2124 1.2193 1.1491 1.2053 1.0793 1.1082 1.1159 1.0682 1.0556 1.0587 1.1087 1.0683 5.7678 1.0690 1.0364 1.0353 1.0362 1.0899 1.0984 1.0991 1.0985 1.0995 1.1001 1.0995 1.0620 1.1143 1.0763 0.0019 0.0048 0.0171 0.0195 0.0797 0.0427 0.0617 0.0422 0.0626 0.0705 0.1684 0.1738 0.2443 0.2501 0.2689 0.3697 0.4636 0.8136 0.2934 1.0001 1.1077 1.0343 0.8127 0.6494 0.8317 0.6240 0.9667 0.8475 0.9574 1.4832 2.7242 1.2694 2.4051 2.5402 1.7584 1.3678 1.3409 1.3552 1.2966 1.3867 1.3219 1.3754 1.3924 1.3418 1.3345 1.3626 1.4369 1.4015 9.3984 5.4599 5.3926 5.3953 5.4237 5.9090 6.0777 6.0933 6.1155 6.1468 6.1823 6.2030 6.0897 6.8548 7.9652 0.5728 1.0891 2.4702 1.9956 11.7419 32.6176 7.1135 22.5306 1.3065 55.7481 2.8112 2.7525 12.7642 21.2690 6.9707 5.8724 15.2891 56.6757 0.6275 5.8826 4.0769 1.0675 3.5402 78.5591 3.2484 0.0839 4.8272 0.7886 0.3760 93.6319 6.9832 34.8796 36.7265 80.6505 14.0983 0.5132 26.6511 25.5020 13.9281 21.2047 13.0055 14.0588 12.7659 5.4254 5.4004 7.8595 16.2277 9.2544 52.7664 37.2019 30.7807 34.6598 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