Gaussian 09 GINC-KIMIK2022 CBGUSER 000275662 EM64L-G09RevD.01 20-Mar-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 176.21829999999994 0 1 AuxInfo=1/0/N:10,6,11,7,5,8,9,4,3,2,1/CRV:3.2,7.3,8.1,10.1/rA:21SS1NN1CCCCC3CC2HHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s1s2s3;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10029.inp" -scrdir="/scratch/" chk=000275662.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 000275662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 8 9 9 5 7 9 11 6 12 13 8 14 15 10 16 17 18 19 11 20 21 1.8164 1.756 1.6537 1.4906 1.4889 1.3511 1.1556 1.5334 1.116 1.1146 1.516 1.1124 1.1112 1.5425 1.121 1.113 1.1093 1.107 1.4502 1.1236 1.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 3 3 3 6 6 12 5 5 5 8 8 14 3 3 3 10 10 16 1 1 1 6 6 18 1 1 2 7 7 7 11 11 20 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 7 9 9 6 12 13 12 13 13 8 14 15 14 15 15 10 16 17 16 17 17 6 18 19 18 19 19 2 3 3 11 20 21 20 21 21 107.3266 116.3543 122.8541 120.6521 111.8838 108.9752 108.9624 110.5882 109.6843 106.5916 111.2327 110.3759 109.1243 110.7387 110.0946 105.0886 110.9354 109.5614 109.1605 109.7381 110.8326 106.5068 110.1401 106.9007 109.4365 111.5701 111.957 106.6488 113.7326 122.1483 124.1148 110.9225 109.4947 111.1747 110.0647 110.0646 104.9563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 4 4 11 11 10 10 17 17 -1 -2 180.129 estimate D2E/DX2|estimate D2E/DX2 179.668 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 9 8 8 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 18 19 2 3 6 12 13 6 12 13 10 16 17 10 16 17 1 2 1 2 8 14 15 8 14 15 8 14 15 1 18 19 1 18 19 1 18 19 11 20 21 11 20 21 11 20 21 -23.7707 -145.1492 99.7161 177.1682 -2.1033 -144.1463 93.2488 -22.691 40.127 -82.4779 161.5823 -95.8959 142.7934 26.5184 79.9314 -41.3792 -157.6542 -5.9939 174.8116 178.4574 -0.737 -68.6479 54.6889 169.6941 53.0337 176.3705 -68.6243 170.314 -66.3492 48.656 58.1202 176.6717 -63.8858 -65.009 53.5425 172.9851 179.2114 -62.2371 57.2054 164.2231 -74.11 41.4041 -74.5702 47.0967 162.6108 42.7854 164.4523 -80.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 4465 NPrTT= 21580 LenC2= 4141 LenP2D= 13689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.86D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00238 0.00538 0.00742 0.01017 0.01297 0.03413 0.03732 0.03985 0.04523 0.04719 0.04791 0.05154 0.05272 0.05502 0.05859 0.06196 0.06253 0.07854 0.08214 0.08437 0.09175 0.09423 0.11260 0.11638 0.12560 0.12715 0.15846 0.16310 0.18098 0.19023 0.20298 0.22335 0.23279 0.24851 0.25517 0.26974 0.28071 0.28512 0.28992 0.31196 0.31302 0.31463 0.31999 0.32129 0.32203 0.32322 0.32493 0.32524 0.32679 0.32882 0.33144 0.34129 0.38315 0.42803 0.55300 1.27588 RFO step: Lambda=-2.72059622D-06. 1 2 3 0.00196009 0.00000256 0.00000000 0.00001785 0.00001771 0.00001771 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.62648 3.46862 3.23132 2.81361 2.80004 2.60258 2.25498 2.91282 2.09811 2.08400 2.89259 2.08916 2.09191 2.94685 2.08451 2.08566 2.08198 2.08314 2.77851 2.09107 2.09024 1.85671 2.04737 2.15018 2.08002 1.96229 1.91908 1.87050 1.91209 1.92009 1.87758 1.94112 1.90773 1.90070 1.93233 1.90658 1.87390 1.94591 1.89397 1.89133 1.90123 1.92720 1.90351 1.93973 1.83454 1.86722 1.95640 1.94820 1.91237 2.01200 2.09210 2.17909 1.94729 1.88908 1.92785 1.91341 1.89990 1.88530 3.12099 3.14355 -0.24732 -2.36744 1.88349 2.99701 -0.14731 -2.41016 1.73759 -0.29826 0.84622 -1.28921 2.95812 -1.58525 2.60399 0.53924 1.44635 -0.64760 -2.71235 -0.13610 3.00249 3.12232 -0.02227 -1.26597 0.87292 2.91524 0.87341 3.01231 -1.22856 2.93400 -1.21029 0.83202 0.90096 2.94818 -1.18209 -1.22368 0.82354 2.97646 2.99947 -1.23650 0.91641 3.04708 -1.12940 0.93130 -1.14645 0.96025 3.02095 0.94351 3.05021 -1.17227 -0.00039 -0.00002 0.00037 0.00001 -0.00017 0.00036 0.00045 0.00000 -0.00008 0.00004 0.00012 -0.00011 -0.00009 0.00024 0.00005 -0.00005 -0.00002 -0.00001 -0.00013 -0.00004 0.00011 -0.00012 0.00027 -0.00010 -0.00017 -0.00004 -0.00005 0.00003 0.00003 0.00001 0.00002 -0.00008 0.00002 0.00006 -0.00003 -0.00006 0.00010 0.00013 -0.00002 -0.00001 -0.00006 -0.00013 0.00010 0.00026 -0.00008 -0.00007 -0.00010 -0.00011 0.00010 -0.00006 0.00009 -0.00003 0.00003 -0.00005 0.00001 0.00007 -0.00005 0.00000 0.00005 0.00005 0.00001 0.00003 -0.00001 -0.00018 -0.00001 0.00002 0.00005 0.00003 0.00002 0.00005 0.00003 0.00005 0.00006 -0.00005 0.00005 0.00006 -0.00004 -0.00001 0.00018 -0.00004 0.00015 0.00009 0.00001 0.00017 0.00002 -0.00006 0.00011 0.00007 -0.00001 0.00016 0.00000 0.00002 -0.00001 0.00006 0.00007 0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00005 0.00002 -0.00041 -0.00002 0.00023 0.00005 0.00003 0.00015 0.00004 -0.00014 -0.00001 0.00008 -0.00008 -0.00005 -0.00003 0.00019 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00037 -0.00045 0.00050 -0.00002 0.00038 0.00006 -0.00020 0.00005 -0.00032 -0.00001 0.00003 0.00019 -0.00024 -0.00012 -0.00025 0.00040 0.00001 0.00000 -0.00009 0.00005 -0.00025 0.00029 -0.00016 -0.00012 0.00023 -0.00006 -0.00004 0.00017 -0.00058 0.00035 0.00022 -0.00003 0.00003 0.00000 0.00010 -0.00019 0.00009 -0.00003 0.00221 -0.00410 -0.00386 -0.00410 0.00037 0.00318 -0.00247 -0.00286 -0.00277 -0.00278 -0.00316 -0.00308 0.00042 0.00036 0.00006 0.00075 0.00068 0.00039 0.00003 0.00314 -0.00025 0.00285 0.00142 0.00142 0.00187 0.00181 0.00181 0.00226 0.00164 0.00164 0.00209 0.00249 0.00219 0.00234 0.00232 0.00201 0.00216 0.00205 0.00175 0.00189 0.00108 0.00121 0.00133 0.00111 0.00124 0.00137 0.00135 0.00148 0.00160 -0.00144 -0.00040 0.00045 0.00022 -0.00055 0.00031 0.00024 0.00028 -0.00020 0.00004 0.00066 -0.00022 -0.00021 0.00048 0.00016 -0.00012 -0.00003 0.00002 -0.00027 -0.00008 0.00027 -0.00042 0.00140 -0.00018 -0.00106 -0.00025 -0.00013 -0.00033 -0.00017 0.00059 0.00031 -0.00039 -0.00035 0.00058 0.00012 -0.00126 0.00137 0.00020 0.00008 0.00015 -0.00051 -0.00062 0.00073 0.00190 0.00021 -0.00070 -0.00045 -0.00095 0.00006 0.00066 0.00002 -0.00068 0.00030 -0.00008 -0.00021 0.00065 -0.00020 -0.00049 0.00043 -0.00172 0.00477 0.00414 0.00429 -0.00386 -0.00408 0.00293 0.00341 0.00329 0.00135 0.00183 0.00171 -0.00022 0.00023 -0.00077 0.00134 0.00179 0.00079 0.00123 0.00099 -0.00052 -0.00077 0.00090 0.00056 0.00233 0.00045 0.00010 0.00187 0.00108 0.00073 0.00251 -0.00358 -0.00237 -0.00334 -0.00295 -0.00174 -0.00271 -0.00392 -0.00271 -0.00368 -0.00049 0.00046 -0.00030 -0.00059 0.00035 -0.00040 -0.00039 0.00055 -0.00020 -0.00186 -0.00043 0.00069 0.00027 -0.00052 0.00045 0.00027 0.00014 -0.00021 0.00011 0.00059 -0.00028 -0.00024 0.00067 0.00015 -0.00012 -0.00004 0.00000 -0.00029 -0.00010 0.00030 -0.00071 0.00092 0.00038 -0.00111 0.00019 -0.00007 -0.00055 -0.00012 0.00025 0.00031 -0.00031 -0.00017 0.00032 -0.00001 -0.00153 0.00177 0.00022 0.00008 0.00006 -0.00046 -0.00087 0.00102 0.00181 0.00005 -0.00049 -0.00054 -0.00100 0.00024 0.00006 0.00043 -0.00048 0.00028 -0.00005 -0.00020 0.00075 -0.00039 -0.00040 0.00040 0.00049 0.00066 0.00027 0.00020 -0.00350 -0.00090 0.00046 0.00054 0.00051 -0.00142 -0.00134 -0.00136 0.00019 0.00058 -0.00071 0.00209 0.00248 0.00118 0.00126 0.00412 -0.00078 0.00209 0.00230 0.00197 0.00418 0.00225 0.00191 0.00413 0.00271 0.00237 0.00459 -0.00108 -0.00017 -0.00100 -0.00064 0.00027 -0.00057 -0.00187 -0.00096 -0.00179 0.00059 0.00166 0.00103 0.00052 0.00160 0.00097 0.00096 0.00203 0.00140 3.62462 3.46819 3.23201 2.81388 2.79952 2.60303 2.25526 2.91296 2.09790 2.08412 2.89318 2.08889 2.09167 2.94752 2.08466 2.08555 2.08193 2.08313 2.77822 2.09097 2.09055 1.85600 2.04830 2.15056 2.07891 1.96248 1.91901 1.86995 1.91196 1.92034 1.87789 1.94081 1.90756 1.90102 1.93232 1.90505 1.87567 1.94613 1.89405 1.89139 1.90077 1.92633 1.90453 1.94154 1.83460 1.86672 1.95587 1.94720 1.91261 2.01205 2.09252 2.17861 1.94757 1.88903 1.92764 1.91416 1.89951 1.88490 3.12139 3.14404 -0.24666 -2.36716 1.88368 2.99351 -0.14821 -2.40971 1.73812 -0.29775 0.84480 -1.29055 2.95676 -1.58505 2.60457 0.53853 1.44844 -0.64512 -2.71117 -0.13484 3.00661 3.12155 -0.02019 -1.26367 0.87489 2.91942 0.87566 3.01422 -1.22443 2.93670 -1.20792 0.83661 0.89989 2.94801 -1.18309 -1.22432 0.82381 2.97589 2.99760 -1.23746 0.91462 3.04767 -1.12774 0.93233 -1.14592 0.96185 3.02192 0.94447 3.05224 -1.17087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000112 0.007496 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.544520e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 8 9 9 5 7 9 11 6 12 13 8 14 15 10 16 17 18 19 11 20 21 1.919 1.8355 1.7099 1.4889 1.4817 1.3772 1.1933 1.5414 1.1103 1.1028 1.5307 1.1055 1.107 1.5594 1.1031 1.1037 1.1017 1.1023 1.4703 1.1065 1.1061 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 5 5 7 3 3 3 6 6 12 5 5 5 8 8 14 3 3 3 10 10 16 1 1 1 6 6 18 1 1 2 7 7 7 11 11 20 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 7 9 9 6 12 13 12 13 13 8 14 15 14 15 15 10 16 17 16 17 17 6 18 19 18 19 19 2 3 3 11 20 21 20 21 21 106.3815 117.3058 123.1962 119.1763 112.431 109.9553 107.172 109.5544 110.0129 107.5771 111.2181 109.305 108.9018 110.7142 109.2388 107.3665 111.4924 108.5162 108.3654 108.9327 110.4205 109.0633 111.1383 105.1115 106.9837 112.0936 111.6237 109.5706 115.279 119.8682 124.8526 111.5715 108.2364 110.4574 109.6301 108.8561 108.0199 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A38 4 11 10 17 -1 178.8195 -DE/DX|=|0.0001 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 9 8 8 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 3 3 3 16 16 16 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 6 18 19 2 3 6 12 13 6 12 13 10 16 17 10 16 17 1 2 1 2 8 14 15 8 14 15 8 14 15 1 18 19 1 18 19 1 18 19 11 20 21 11 20 21 11 20 -14.1706 -135.6441 107.9157 171.716 -8.4402 -138.0922 99.5563 -17.0892 48.4849 -73.8665 169.4879 -90.8279 149.1977 30.896 82.8697 -37.1047 -155.4064 -7.7981 172.0298 178.896 -1.2761 -72.5348 50.0149 167.0308 50.043 172.5926 -70.3915 168.1056 -69.3447 47.6712 51.6214 168.9183 -67.7288 -70.1115 47.1854 170.5384 171.8568 -70.8463 52.5066 174.585 -64.7101 53.3594 -65.6865 55.0184 173.0879 54.0593 174.7642 -DE/DX 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74108 1.22729 0.97833 1.00684 1.09490 0.79263 1.79103 1.79573 1.80951 0.21151 0.21083 0.20878 0.61272 0.67385 0.84597 0.29203 0.45673 0.85248 0.74102 1.22740 0.97708 1.00929 1.05998 0.89051 1.80489 1.79376 1.79902 0.21050 0.21257 0.21190 0.77464 0.62950 0.69061 0.75414 0.38998 0.76188 1.15918 0.83112 0.82304 0.65002 0.95658 0.96054 1.16406 0.07047 -0.03421 0.36782 1.16035 0.82967 0.94765 0.72382 1.07223 0.85262 0.82284 0.15534 0.20716 0.21226 1.17433 0.81424 0.73233 0.63172 0.89511 0.79874 0.93495 0.09166 0.09092 0.18530 1.17425 0.81427 0.72178 0.61377 0.85581 0.90712 0.91279 0.03637 0.18564 0.15868 1.17436 0.81422 0.73478 0.64868 0.74307 0.97015 0.90394 0.03194 0.25524 0.12286 1.17424 0.81423 0.71641 0.76884 0.91917 0.82442 0.94310 0.19573 0.08940 0.27675 1.17441 0.81415 0.77962 0.62371 0.89307 0.92757 0.78476 0.20967 0.14007 0.29394 1.17421 0.81425 0.72657 0.63479 0.83695 0.96222 0.90413 0.05437 0.19791 0.10311 1.17459 0.81378 0.78355 0.30063 0.94883 0.80320 0.79635 0.12446 0.20785 0.20974 0.50954 0.26053 0.51044 0.26235 0.50600 0.24736 0.50834 0.26417 0.49913 0.21684 0.51066 0.26001 0.50642 0.21173 0.50901 0.22438 0.49045 0.21648 0.50102 0.24793 -4.6022 -5.3864 0.5337 7.1048 -98.3806 -86.2498 -79.0524 12.1423 -2.4831 2.9769 -10.4864 1.6445 8.8419 12.1423 -2.4831 2.9769 -96.9864 -88.1318 22.7613 26.5992 -16.6456 -7.3166 24.9317 -23.8537 9.6362 1.5395 -3216.4902 -972.8421 -223.5379 205.2876 -200.0262 85.3041 60.6661 -131.9093 46.3187 -612.1518 -477.6339 -199.9512 32.5503 -46.5103 25.3992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.21829999999994 AuxInfo=1/0/N:10,6,11,7,5,8,9,4,3,2,1/CRV:3.2,7.3,8.1,10.1/rA:21SS1NN1CCCCC3CC2HHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s1s2s3;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995591 0.000000 2.789932 2.740845 0.000000 7.474899 5.594302 4.925501 0.000000 3.131559 4.126790 1.488899 5.685024 0.000000 2.853840 4.708822 2.518757 7.111642 1.541400 0.000000 4.172183 3.078831 1.481717 3.537199 2.537002 3.762365 0.000000 1.919048 4.589960 3.137782 7.989336 2.535108 1.530695 4.596074 0.000000 1.835516 1.709941 1.377227 5.711831 2.521698 3.032584 2.466146 3.006452 0.000000 4.903387 3.526916 2.514028 2.663469 3.375969 4.823274 1.559407 5.468555 3.246655 0.000000 6.315640 4.593344 3.809008 1.193287 4.609219 6.055109 2.505908 6.850907 4.582830 1.470323 0.000000 3.307350 4.489779 2.139596 5.889803 1.110271 2.180416 3.125504 2.701719 2.936501 3.482631 4.780967 0.000000 4.198641 4.836653 2.098228 5.295984 1.102807 2.180733 2.532343 3.481141 3.379874 3.384017 4.350335 1.785611 0.000000 3.137776 4.648857 2.694979 7.188435 2.173673 1.105538 3.765445 2.182283 3.140674 5.079633 6.199121 3.088657 2.572483 0.000000 3.833430 5.794825 3.448433 7.683709 2.169530 1.106992 4.543617 2.164516 4.106986 5.527697 6.679588 2.572209 2.428104 1.782758 0.000000 4.397266 2.673722 2.109590 3.661839 3.398090 4.377300 1.103074 5.108077 2.607858 2.182830 2.797267 4.083342 3.466900 4.149606 5.255105 0.000000 4.868817 4.113402 2.108109 3.554959 2.604178 3.775569 1.103686 4.909219 3.329877 2.202470 2.730353 3.314628 2.134458 3.700342 4.350624 1.797266 0.000000 2.449273 5.234430 4.045512 8.947927 3.500074 2.196689 5.477894 1.101734 3.785611 6.469706 7.827518 3.769803 4.346509 2.476691 2.601867 5.871047 5.744817 0.000000 2.476644 5.166603 3.668543 8.282994 2.867519 2.191304 5.097855 1.102348 3.600748 5.713879 7.126261 2.591630 3.794714 3.103124 2.477181 5.750031 5.421131 1.800729 0.000000 4.646730 2.899367 2.786171 3.215084 3.869740 5.206341 2.176276 5.566096 3.029795 1.106546 2.116471 3.877470 4.146585 5.479257 6.029481 2.461641 3.096291 6.549113 5.789719 0.000000 4.989677 4.210587 2.732011 3.199129 3.125767 4.654538 2.204757 5.287190 3.593209 1.106109 2.106317 2.926225 3.099275 5.126876 5.206966 3.101227 2.597285 6.352236 5.336510 1.790302 0.000000 1.4042039 0.4832452 0.3773493 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 21580 LenC2= 4121 LenP2D= 13577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.18D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1177.51795095185 -1177.52737875727 -0.009427805427 -1177.59694124177 -0.069562484499 -1177.39408414160 0.202857100174 -1177.64541612945 -0.251331987856 -1177.66199307897 -0.016576949519 -1177.66229266991 -0.000299590935 -1177.66231919670 -0.000026526796 -1177.66232653272 -0.000007336019 -1177.66228738863 0.000039144091 -1177.66228672986 0.000000658769 -1177.66228766066 -0.000000930796 -1177.66228771098 -0.000000050318 -1177.66228774689 -0.000000035911 -1177.66228774793 -0.000000001045 -1177.66228774798 -0.000000000047 -1177.66228774795 0.000000000028 -1177.66228774796 -0.000000000011 -1177.66228775 18 1.174161818979e+03 -4.332422121924e+03 1.203813367704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81063709e+00 -2.11916208e+00 2.09988232e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026746410 0.029604389 0.003481841 0.022547272 0.040516756 -0.007549779 0.014309526 -0.029189073 -0.004671472 0.082778638 -0.022986724 -0.006838083 0.005460209 -0.005484214 0.002076520 -0.001515265 -0.015822619 -0.007255776 -0.003936345 0.002689832 -0.013046695 -0.019557553 -0.022517418 0.005909018 0.004431953 -0.010339137 0.000712817 -0.007763414 0.013055817 0.011078378 -0.069851554 0.020732741 0.009270559 -0.001951631 -0.000903382 -0.003165988 -0.002438107 0.007251166 0.000939435 0.001755120 0.001986992 0.004036421 0.001256056 0.002425929 0.002444228 -0.004336170 -0.003767015 0.008960338 -0.004318273 0.003405761 0.004353484 0.004052980 0.000769203 -0.000010087 0.002315867 -0.001032418 -0.001706901 0.000511915 -0.009109812 -0.004032178 0.002995187 -0.001286771 -0.004986078 0.082778638 0.017868131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.67646965881 -1177.67674416556 -0.000274506747 -1177.67674335812 0.000000807437 -1177.67674618511 -0.000002826992 -1177.67674772866 -0.000001543547 -1177.67662583518 0.000121893481 -1177.67662603944 -0.000000204265 -1177.67662586749 0.000000171949 -1177.67662608554 -0.000000218053 -1177.67662610346 -0.000000017915 -1177.67662610416 -0.000000000697 -1177.67662610430 -0.000000000143 -1177.67662610429 0.000000000006 -1177.67662610429 0.000000000000 -1177.67662610 14 1.173584391882e+03 -4.303727437422e+03 1.189816861828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -88.111295 -88.046008 -14.073015 -14.020566 -10.010096 -9.974502 -9.969634 -9.956511 -9.956245 -9.952183 -9.941406 -7.711980 -7.647900 -5.735568 -5.729626 -5.721686 -5.671624 -5.663912 -5.659000 -0.915901 -0.843262 -0.773756 -0.750185 -0.733110 -0.660505 -0.647367 -0.621370 -0.570840 -0.507135 -0.491876 -0.466543 -0.457862 -0.438912 -0.428553 -0.419481 -0.404899 -0.385316 -0.364839 -0.354271 -0.347868 -0.324965 -0.321757 -0.306468 -0.299840 -0.295228 -0.294190 -0.228255 -0.201780 -0.189832 -0.070078 -0.024183 -0.017433 -0.014547 -0.005914 0.045464 0.053241 0.059295 0.081440 0.086207 0.100052 0.110664 0.116652 0.120238 0.126663 0.140010 0.155917 0.161486 0.172829 0.184497 0.193329 0.199447 0.211826 0.236848 0.249358 0.259552 0.262639 0.273480 0.297894 0.303191 0.309342 0.317138 0.321809 0.344905 0.346232 0.368298 0.383819 0.385774 0.403139 0.424126 0.432991 0.446165 0.460192 0.469684 0.495031 0.536117 0.552320 0.592112 0.597946 0.604962 0.620284 0.635279 0.643762 0.707291 0.721187 0.747450 0.794639 0.821232 0.836560 0.841821 0.872445 0.897600 0.899108 0.925037 0.976767 1.008136 1.039879 1.061246 1.069402 1.086519 1.112254 1.165301 1.196753 1.221743 1.287821 1.297500 1.361847 1.419454 5.108092 5.119534 5.143515 5.181787 5.196213 5.213923 7.339117 7.465956 22.371828 22.437791 22.458277 22.535524 22.568836 22.613193 22.631354 31.449193 31.479065 191.566253 191.724962 121.096025 121.096101 22.047078 22.047950 15.958664 15.958374 15.958382 15.956571 15.950115 15.957276 15.957480 18.393122 18.391356 17.452769 17.461874 17.472965 17.450081 17.463840 17.469151 1.839804 2.210115 1.526971 1.721639 1.681553 1.888072 1.805187 1.773990 1.644335 1.357136 1.274629 1.386270 1.184342 1.294685 1.245046 1.286795 1.321187 1.391228 1.225801 1.250913 1.371068 1.305929 1.901256 1.945916 1.576279 1.637852 1.579585 1.867310 1.868541 1.889587 1.936752 1.836146 1.930392 2.091330 2.112636 1.381381 1.820148 1.286737 1.358652 1.314699 1.459368 1.391007 1.229095 1.496428 1.107590 1.335559 1.337070 1.643213 1.452750 1.359533 1.073657 1.392486 1.721645 1.589311 1.551463 1.239333 1.343335 1.519979 1.543489 1.745140 1.832246 1.685619 2.099434 1.760362 1.971693 2.104175 1.887877 1.668857 2.395280 1.915843 1.983290 1.999859 1.871532 1.948787 1.772082 2.760278 2.576123 2.564269 2.480081 2.478956 2.196084 2.141038 2.391287 2.572886 2.358048 2.617104 3.055371 3.149607 3.261221 2.818433 3.014630 3.259460 3.111713 3.116055 3.085414 2.762243 2.936514 2.630583 2.527737 2.665991 2.728072 2.886092 2.917159 2.818938 3.476556 3.081485 3.308622 3.383700 13.841310 13.879127 13.854312 13.885278 13.897823 13.875136 29.690094 29.785812 57.403050 57.408887 57.410358 57.398778 57.401835 57.376854 57.382348 80.071542 80.061321 495.092401 495.266118 1.173584391882D+03 PT1028.700S 2018-03-20T05:41:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S N N C C C C C C C H H H H H H H H H H 0.397769 0.061337 0.051379 0.016076 -0.349294 -0.380476 -0.399259 -0.722275 -0.640972 -0.408490 -0.162992 0.229927 0.227217 0.246640 0.227498 0.284027 0.229326 0.281847 0.266603 0.293063 0.251048 0.00000 -9.97450 -9.96963 -9.95651 -9.95625 -9.95218 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5.14351 5.18179 5.19621 5.21392 7.33912 7.46596 22.37183 22.43779 22.45828 22.53552 22.56884 22.61319 22.63135 31.44919 31.47906 191.56625 191.72496 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 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 -88.11129 -88.04601 -14.07302 -14.02057 -10.01010 -9.97450 -9.96963 -9.95651 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0.46479 1.11441 0.45923 -0.14442 -0.56102 0.82136 0.36926 -0.76716 -0.22109 0.22831 0.62671 -0.36171 -0.11189 0.26358 -0.47204 -0.05329 -0.06639 0.07145 0.52976 -0.44122 0.50543 -0.77747 0.53001 0.17749 -1.30189 0.28411 -0.14428 1.04061 -0.07470 -0.95938 0.19663 -0.67541 0.25434 -0.27268 0.02994 -0.12706 1.24219 -0.02048 0.36045 -0.41555 0.83171 -0.34918 -0.15807 0.26255 -0.16238 1.01468 0.22836 -0.44659 -1.35869 -1.47654 0.22757 -0.72318 -0.52302 -1.23183 0.39014 -0.22667 -1.50726 -1.85411 -1.55829 -0.49277 -0.38574 0.14019 -0.31913 -0.00816 0.03192 -0.05809 -0.06870 -0.03315 -0.00495 0.05552 -0.08102 -0.04893 0.15922 0.00316 0.02046 0.00077 0.00152 -0.10883 0.02927 -0.02994 0.01070 -0.01755 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74112 1.22722 0.97923 1.00667 1.09725 0.82941 1.78988 1.79408 1.80949 0.21203 0.21156 0.20926 0.59196 0.64482 0.83899 0.33656 0.49364 0.88610 0.74105 1.22735 0.97765 1.00913 1.06621 0.89340 1.80377 1.79298 1.79896 0.21077 0.21261 0.21207 0.75863 0.61994 0.68679 0.74865 0.43019 0.77583 1.15921 0.83112 0.82421 0.65986 0.95755 0.95796 1.15303 0.07297 -0.02793 0.36700 1.16045 0.82962 0.95457 0.74978 1.05429 0.83082 0.82111 0.16277 0.22289 0.22623 1.17433 0.81425 0.73386 0.63222 0.89801 0.80417 0.93103 0.08873 0.09379 0.18128 1.17426 0.81427 0.72414 0.61372 0.85233 0.90191 0.91562 0.04053 0.16885 0.16220 1.17435 0.81421 0.73698 0.64447 0.74358 0.97926 0.90152 0.02703 0.26835 0.12023 1.17435 0.81422 0.71872 0.77335 0.90361 0.78363 0.94619 0.18232 0.10720 0.27055 1.17461 0.81415 0.77398 0.66306 0.85675 0.89388 0.75659 0.20922 0.12579 0.29348 1.17423 0.81424 0.72939 0.63190 0.82108 0.97089 0.90391 0.04705 0.19472 0.10859 1.17466 0.81385 0.78838 0.32429 0.93873 0.77898 0.78462 0.10719 0.21868 0.21184 0.51104 0.25199 0.51534 0.25965 0.50899 0.24766 0.50945 0.26291 0.50515 0.20718 0.51464 0.25262 0.50952 0.21094 0.51069 0.22725 0.49739 0.21079 0.50541 0.24623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S N N C C C C C C C H H H H H H H H H H 0.300709 0.034029 0.045017 -0.012526 -0.351659 -0.367842 -0.409994 -0.674148 -0.561506 -0.396003 -0.141237 0.236972 0.225009 0.243346 0.227644 0.287668 0.232740 0.279534 0.262062 0.291827 0.248358 0.00000 -1.88341732e+00 -2.32758220e+00 3.32993987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7872 -5.9161 0.8464 7.6573 -99.6964 -85.7746 -79.3355 10.0545 -0.6333 2.2453 -11.4276 2.4942 8.9334 10.0545 -0.6333 2.2453 -112.3500 -98.5860 23.9387 25.5891 -29.7701 0.1617 24.1054 -27.7314 11.2887 -0.1514 -3380.5772 -1009.5838 -214.8849 142.3925 -136.1161 62.3238 58.5947 -106.1085 46.1124 -625.4680 -486.1197 -204.5640 22.7215 -38.5430 17.8361 0 -1177.6766261 4.612E-9 2.232E-4 -8.4961249,1.8543964,6.6417284,7.475251,-0.470824,1.6693047 C01 [X(C7H10N2S2)] -1.8834173 -2.3275822 0.332994 @ -0.000221216 -0.000258209 0.000056006 0.000131360 0.000307196 -0.000252795 0.000388825 -0.000480137 -0.000006548 0.000447827 -0.000027101 -0.000069400 -0.000160417 -0.000012339 0.000094873 0.000067252 -0.000576690 -0.000424902 -0.000394223 0.000090897 -0.000352499 0.000116694 0.000599899 -0.000051677 -0.000315977 -0.000063850 0.000346092 0.000430342 0.000195410 0.000022496 -0.000581182 -0.000045702 0.000124316 -0.000011785 0.000020384 -0.000075102 0.000072046 0.000025232 -0.000058856 0.000045927 0.000121582 0.000135780 -0.000116026 0.000165969 0.000240018 0.000027328 0.000111401 0.000055091 -0.000000236 -0.000016546 0.000171120 0.000062484 -0.000022807 -0.000052201 0.000099692 -0.000003003 0.000008884 -0.000089558 -0.000059728 0.000006323 0.000000840 -0.000071858 0.000082983 176.21829999999994 AuxInfo=1/0/N:10,6,11,7,5,8,9,4,3,2,1/CRV:3.2,7.3,8.1,10.1/rA:21SS1NN1CCCCC3CC2HHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s1s2s3;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000275662 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.21829999999994 0 1 AuxInfo=1/0/N:10,6,11,7,5,8,9,4,3,2,1/CRV:3.2,7.3,8.1,10.1/rA:21SS1NN1CCCCC3CC2HHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s1s2s3;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10591.inp" -scrdir="/scratch/" chk=000275662-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 000275662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000612 0.000219 0.034209 0.013669 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.009703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.6495348327 146 328 146 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 21 21 21 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 0 176.21829999999994 AuxInfo=1/0/N:10,6,11,7,5,8,9,4,3,2,1/CRV:3.2,7.3,8.1,10.1/rA:21SS1NN1CCCCC3CC2HHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s1s2s3;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995591 0.000000 2.789932 2.740846 0.000000 7.474899 5.594303 4.925502 0.000000 3.131559 4.126790 1.488899 5.685024 0.000000 2.853839 4.708822 2.518757 7.111643 1.541400 0.000000 4.172183 3.078831 1.481716 3.537199 2.537002 3.762365 0.000000 1.919049 4.589961 3.137782 7.989336 2.535108 1.530694 4.596074 0.000000 1.835517 1.709940 1.377227 5.711831 2.521698 3.032584 2.466146 3.006452 0.000000 4.903388 3.526916 2.514029 2.663469 3.375969 4.823275 1.559407 5.468555 3.246655 0.000000 6.315640 4.593344 3.809007 1.193287 4.609218 6.055109 2.505908 6.850906 4.582830 1.470322 0.000000 3.307350 4.489779 2.139596 5.889804 1.110272 2.180417 3.125504 2.701719 2.936502 3.482631 4.780967 0.000000 4.198641 4.836652 2.098227 5.295984 1.102807 2.180734 2.532342 3.481141 3.379874 3.384017 4.350334 1.785611 0.000000 3.137776 4.648857 2.694979 7.188436 2.173672 1.105538 3.765445 2.182283 3.140674 5.079634 6.199120 3.088658 2.572483 0.000000 3.833429 5.794824 3.448433 7.683709 2.169529 1.106991 4.543616 2.164516 4.106986 5.527697 6.679587 2.572208 2.428103 1.782758 0.000000 4.397266 2.673721 2.109590 3.661839 3.398090 4.377300 1.103074 5.108077 2.607858 2.182830 2.797267 4.083342 3.466900 4.149606 5.255104 0.000000 4.868817 4.113401 2.108109 3.554958 2.604179 3.775570 1.103686 4.909219 3.329877 2.202471 2.730352 3.314628 2.134458 3.700342 4.350623 1.797266 0.000000 2.449273 5.234430 4.045512 8.947927 3.500074 2.196688 5.477894 1.101734 3.785611 6.469706 7.827517 3.769802 4.346509 2.476691 2.601867 5.871047 5.744817 0.000000 2.476644 5.166603 3.668543 8.282995 2.867520 2.191304 5.097855 1.102348 3.600749 5.713880 7.126261 2.591631 3.794714 3.103125 2.477181 5.750032 5.421132 1.800728 0.000000 4.646730 2.899368 2.786171 3.215085 3.869740 5.206341 2.176276 5.566096 3.029795 1.106546 2.116471 3.877470 4.146585 5.479257 6.029480 2.461640 3.096290 6.549113 5.789719 0.000000 4.989676 4.210588 2.732011 3.199130 3.125766 4.654537 2.204757 5.287190 3.593209 1.106110 2.106317 2.926225 3.099275 5.126876 5.206965 3.101227 2.597284 6.352236 5.336510 1.790302 0.000000 C7H10N2S2 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 0 176.21829999999994 AuxInfo=1/0/N:10,6,11,7,5,8,9,4,3,2,1/CRV:3.2,7.3,8.1,10.1/rA:21SS1NN1CCCCC3CC2HHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s1s2s3;s7;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4042037 0.4832452 0.3773493 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= 4465 NPrTT= 21580 LenC2= 4121 LenP2D= 13577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.18D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1177.53058931738 -1177.51701064385 0.013578673529 -1177.59837328839 -0.081362644543 -1177.39742972913 0.200943559265 -1177.66287103271 -0.265441303586 -1177.67614644964 -0.013275416926 -1177.67647894739 -0.000332497756 -1177.67651809482 -0.000039147426 -1177.67652459576 -0.000006500941 -1177.67660202502 -0.000077429258 -1177.67660084924 0.000001175774 -1177.67660233804 -0.000001488800 -1177.67660232851 0.000000009534 -1177.67660237488 -0.000000046368 -1177.67660238012 -0.000000005243 -1177.67660238066 -0.000000000541 -1177.67660238066 -0.000000000001 -1177.67660238066 -0.000000000001 -1177.67660238 18 1.173584363982e+03 -4.303727206828e+03 1.189816705633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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=59177097. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.20D-15 1.52D-09 XBig12= 2.88D+02 9.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-15 1.52D-09 XBig12= 1.56D+02 2.83D+00. 63 vectors produced by pass 2 Test12= 7.20D-15 1.52D-09 XBig12= 1.13D+00 1.11D-01. 63 vectors produced by pass 3 Test12= 7.20D-15 1.52D-09 XBig12= 1.13D-03 3.94D-03. 39 vectors produced by pass 4 Test12= 7.20D-15 1.52D-09 XBig12= 1.00D-07 5.56D-05. 6 vectors produced by pass 5 Test12= 7.20D-15 1.52D-09 XBig12= 9.98D-12 3.88D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.52D-09 XBig12= 1.25D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.869 12.552 129.813 -10.130 -1.560 71.375 287.853 44.493 285.469 -35.710 -8.175 119.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712.500S 2018-03-20T05:44:08.000+01:00 -88.11130 -88.04601 -14.07303 -14.02056 -10.01010 -9.97451 -9.96963 -9.95651 -9.95624 -9.95219 -9.94141 -7.71198 -7.64790 -5.73557 -5.72963 -5.72169 -5.67162 -5.66391 -5.65900 -0.91591 -0.84326 -0.77376 -0.75019 -0.73311 -0.66050 -0.64737 -0.62137 -0.57084 -0.50714 -0.49188 -0.46655 -0.45786 -0.43892 -0.42855 -0.41948 -0.40490 -0.38532 -0.36484 -0.35427 -0.34787 -0.32497 -0.32176 -0.30647 -0.29984 -0.29523 -0.29419 -0.22826 -0.20178 -0.18982 -0.07007 -0.02418 -0.01743 -0.01455 -0.00592 0.04545 0.05323 0.05930 0.08143 0.08621 0.10005 0.11067 0.11664 0.12023 0.12666 0.14000 0.15591 0.16148 0.17282 0.18449 0.19332 0.19943 0.21183 0.23684 0.24935 0.25955 0.26264 0.27347 0.29789 0.30320 0.30932 0.31715 0.32179 0.34489 0.34624 0.36828 0.38386 0.38575 0.40314 0.42414 0.43300 0.44616 0.46020 0.46968 0.49502 0.53613 0.55231 0.59212 0.59795 0.60498 0.62030 0.63529 0.64377 0.70730 0.72119 0.74745 0.79465 0.82123 0.83656 0.84182 0.87245 0.89761 0.89910 0.92504 0.97677 1.00814 1.03990 1.06125 1.06941 1.08651 1.11225 1.16528 1.19675 1.22174 1.28783 1.29750 1.36183 1.41944 5.10809 5.11953 5.14354 5.18180 5.19622 5.21393 7.33912 7.46596 22.37183 22.43779 22.45828 22.53552 22.56884 22.61319 22.63136 31.44918 31.47906 191.56625 191.72496 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 S S N N C C C C C C C H H H H H H H H H H 0.300747 0.033963 0.045014 -0.012539 -0.351782 -0.367780 -0.409816 -0.674142 -0.561485 -0.396040 -0.141241 0.237004 0.225006 0.243328 0.227646 0.287613 0.232699 0.279535 0.262071 0.291829 0.248369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S N N C C C C C C C 0.300747 0.033963 0.045014 -0.012539 0.110228 0.103194 0.110495 -0.132536 -0.561485 0.144158 -0.141241 0.00000 -1.83320578e+00 -2.37829578e+00 2.44707217e-01 1.60869284e+02 1.25521390e+01 1.29813155e+02 -1.01295583e+01 -1.55996279e+00 7.13750944e+01 -16.9273 -10.1072 -0.0034 -0.0027 -0.0027 6.8531 41.1155 47.0914 68.0715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0439 46.9731 68.0029 91.2964 123.3755 167.0027 254.8156 283.8545 301.7851 342.1854 366.3673 400.0813 423.1915 474.0445 520.6990 550.9965 589.0664 600.2330 750.8671 831.9899 846.8681 901.4522 922.5756 944.5931 996.7846 1012.3657 1020.0349 1054.8990 1075.8878 1134.4244 1176.2063 1182.4729 1213.1914 1272.5113 1273.8589 1289.0129 1294.9910 1333.0979 1349.0870 1360.7991 1407.0897 1446.8783 1447.6498 1452.1226 1459.4537 1493.0169 2200.1179 2964.0944 2993.6696 2998.4559 3020.2381 3031.2849 3053.5635 3062.8556 3069.3527 3092.6053 3110.0287 3.4309 7.5722 5.8850 2.8207 4.0725 7.0516 3.8360 2.4117 7.6224 4.7140 3.7792 3.8242 3.5911 4.5573 5.4378 4.4264 7.0402 3.5931 1.2669 2.0190 1.6213 2.7536 4.7540 4.5563 2.4667 3.5168 1.5807 2.1963 2.1608 1.6192 1.5368 1.4404 1.5778 1.2840 1.3093 1.2511 1.2829 1.5169 1.4205 1.2450 1.7180 1.1026 1.0812 1.0865 1.1227 1.2443 12.4301 1.0682 1.0586 1.0611 1.0593 1.0592 1.1014 1.0991 1.0963 1.1056 1.1087 0.0034 0.0098 0.0160 0.0139 0.0365 0.1159 0.1467 0.1145 0.4090 0.3252 0.2989 0.3607 0.3789 0.6034 0.8687 0.7918 1.4394 0.7627 0.4208 0.8234 0.6851 1.3184 2.3840 2.3953 1.4440 2.1236 0.9690 1.4400 1.4736 1.2277 1.2527 1.1866 1.3683 1.2250 1.2518 1.2248 1.2676 1.5883 1.5233 1.3583 2.0041 1.3599 1.3351 1.3498 1.4090 1.6343 35.4502 5.5293 5.5895 5.6207 5.6929 5.7342 6.0508 6.0749 6.0851 6.2303 6.3179 0.5583 5.0439 1.6277 4.5203 4.8622 2.8224 2.2182 3.5218 2.8446 5.2659 0.9979 2.4218 8.6274 2.5775 6.5284 4.0929 5.5578 4.1794 7.3863 5.0613 2.0679 36.6262 88.3051 5.5376 8.6638 1.0892 3.0067 15.2534 20.7059 34.9974 45.4631 39.5338 25.5222 1.2989 5.1382 64.1238 38.7656 65.7738 3.8029 18.2205 59.5167 8.2970 6.9146 20.3009 27.9095 59.2056 19.8833 37.5318 13.8048 24.7762 21.9813 24.3132 6.1013 22.3827 21.4567 6.8003 16.2146 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.05 -0.01 0.01 -0.06 0.00 0.00 -0.14 -0.01 0.00 0.19 0.04 -0.03 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