Gaussian 09 GINC-KIMIK2029 CBGUSER 000177732 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.24769999999995 0 1 AuxInfo=1/0/N:13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21SSC3C3C3C3C3C3C3C3C2C2CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s5;s6;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18199.inp" -scrdir="/scratch/" chk=000177732.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 3 8 4 10 4 5 6 7 14 9 15 8 16 11 10 17 18 12 13 19 20 21 1.7125 1.7123 1.7123 1.7123 1.4189 1.3775 1.3775 1.4248 1.0831 1.4248 1.0831 1.3775 1.0833 1.4246 1.3775 1.0822 1.081 1.2087 1.4621 1.0941 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 4 2 2 3 3 3 7 4 4 9 5 5 8 1 1 7 6 6 10 2 2 9 12 12 12 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 13 13 13 8 10 4 5 5 3 6 6 7 14 14 9 15 15 8 16 16 7 11 11 10 17 17 9 18 18 19 20 21 20 21 21 91.7998 91.803 120.7315 112.0418 127.2267 120.7142 112.0468 127.239 112.0535 124.7337 123.2104 112.0489 124.736 123.213 112.0621 124.0079 123.9299 112.0428 123.0153 124.9419 112.0635 124.585 123.3514 112.0378 120.345 127.6172 110.8326 110.8327 110.8243 108.0764 108.08 108.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 8 11 8 11 11 12 11 12 12 13 12 13 16 16 16 16 -1 -1 -2 -2 179.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.977 179.9172 179.9634 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 8 8 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 14 14 4 4 15 15 5 5 16 16 1 1 1 7 7 7 6 6 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 3 3 8 8 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 13 13 10 10 10 10 4 5 7 11 3 6 9 18 2 6 2 6 7 14 7 14 9 15 9 15 8 16 8 16 10 17 10 17 1 11 1 11 19 20 21 19 20 21 2 18 2 18 179.9686 -0.0083 0.003 -179.97 -179.9538 -0.0056 0.0043 -179.9638 149.9641 -29.9755 -30.0628 149.9976 0.0112 179.4636 -179.9638 -0.5114 0.0055 179.4843 179.9495 -0.5717 -0.009 179.8693 -179.4711 0.4071 -0.0023 179.8663 -179.4904 0.3783 0.0027 179.9752 -179.8756 0.0968 71.1153 -168.8744 -48.9 -108.9199 11.0904 131.0648 -0.0019 179.9633 -179.8725 0.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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= 5253 NPrTT= 25946 LenC2= 4580 LenP2D= 14940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.30D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00231 0.00952 0.01403 0.01909 0.01939 0.01990 0.02026 0.02044 0.02080 0.02144 0.02176 0.02206 0.02605 0.03637 0.03880 0.03982 0.05284 0.07244 0.11080 0.12309 0.13428 0.16000 0.16000 0.16002 0.16005 0.16036 0.16669 0.17036 0.21793 0.22683 0.23229 0.24190 0.25031 0.25577 0.27471 0.31700 0.33475 0.33571 0.34340 0.34347 0.34520 0.35603 0.35623 0.35687 0.35778 0.35936 0.36758 0.40573 0.41332 0.42195 0.45382 0.46090 0.46930 0.48891 0.51136 1.01920 RFO step: Lambda=-1.63649441D-06. 1 2 3 0.00189947 0.00000372 0.00000000 0.00000331 0.00000272 0.00000272 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 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 3.43000 3.45800 3.44373 3.38828 2.72970 2.64345 2.64038 2.70062 2.06629 2.71710 2.06673 2.64217 2.06388 2.66381 2.62023 2.06447 2.05692 2.34216 2.77322 2.09050 2.08933 2.09008 1.58148 1.57843 2.09928 1.92572 2.25818 2.10017 1.91962 2.26340 2.00009 2.13619 2.14691 1.99448 2.13866 2.15004 1.99838 2.15926 2.12554 1.91909 2.09660 2.26749 1.98182 2.15434 2.14702 1.95042 2.07533 2.25743 1.94400 1.93628 1.94003 1.88017 1.88065 1.87996 3.16241 3.13393 3.14177 3.14048 -3.14009 0.00280 -0.00339 3.14026 3.14146 -0.00002 0.00037 3.14155 -3.13538 0.00607 0.00464 -3.13710 -0.00157 3.14076 3.14147 0.00062 -0.00033 -3.14122 3.14140 0.00050 -0.00111 -3.14121 3.13973 -0.00037 0.00063 -3.14135 3.14152 -0.00046 0.00321 -3.14070 -3.13985 -0.00057 1.25369 -2.93401 -0.84236 -1.88559 0.20990 2.30155 -0.00063 3.14143 3.14135 0.00023 0.00019 -0.00013 -0.00001 0.00039 -0.00013 -0.00005 -0.00005 -0.00014 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00017 0.00000 -0.00002 -0.00013 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 -0.00008 0.00009 -0.00002 0.00001 0.00001 0.00006 -0.00018 0.00012 0.00004 -0.00014 0.00010 0.00001 0.00014 -0.00015 0.00001 0.00024 -0.00025 0.00009 0.00002 -0.00010 -0.00009 0.00001 0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00003 0.00002 -0.00005 -0.00008 0.00010 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00010 -0.00003 -0.00005 0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00049 0.00012 0.00033 0.00059 0.00045 0.00007 0.00002 -0.00006 0.00001 0.00005 0.00002 0.00038 0.00002 -0.00017 0.00000 0.00005 0.00007 0.00020 -0.00002 0.00009 0.00011 0.00009 0.00007 -0.00001 0.00018 -0.00012 -0.00006 0.00030 -0.00002 -0.00029 0.00008 -0.00044 0.00036 0.00001 -0.00045 0.00043 0.00011 0.00023 -0.00035 -0.00015 0.00046 -0.00031 0.00023 -0.00002 -0.00020 -0.00021 0.00037 -0.00016 0.00001 0.00004 0.00001 -0.00001 -0.00007 0.00001 -0.00022 -0.00201 -0.00004 0.00000 -0.00043 -0.00113 0.00126 0.00061 0.00065 0.00064 -0.00110 -0.00018 -0.00726 -0.00726 -0.00640 -0.00640 0.00075 0.00033 -0.00004 -0.00047 -0.00005 -0.00058 -0.00005 -0.00058 0.00024 -0.00028 0.00068 0.00016 -0.00080 -0.00022 -0.00026 0.00032 -0.00110 -0.00037 -0.00059 0.00013 0.00075 0.00016 -0.00007 -0.00007 -0.00065 -0.00089 0.00129 0.00024 0.00071 -0.00034 0.00049 -0.00038 -0.00011 0.00115 -0.00040 -0.00005 -0.00003 -0.00036 0.00000 -0.00009 -0.00008 0.00004 -0.00002 0.00008 -0.00028 0.00002 -0.00008 -0.00014 -0.00006 -0.00006 -0.00011 -0.00007 -0.00006 -0.00012 -0.00010 -0.00021 0.00031 -0.00017 0.00011 0.00006 0.00020 -0.00101 0.00080 0.00004 -0.00073 0.00069 -0.00008 0.00094 -0.00085 0.00016 0.00089 -0.00105 0.00023 0.00027 -0.00050 -0.00027 -0.00012 0.00039 0.00006 0.00009 0.00004 -0.00006 -0.00017 0.00003 0.00006 0.00236 -0.00008 0.00049 -0.00118 -0.00161 0.00221 0.00037 -0.00008 -0.00013 0.00006 -0.00009 0.00391 0.00396 0.00444 0.00448 0.00064 0.00068 0.00015 0.00020 0.00016 0.00033 0.00011 0.00028 0.00114 -0.00004 0.00109 -0.00009 -0.00011 0.00003 -0.00029 -0.00014 -0.00232 -0.00024 -0.00116 0.00092 0.00049 0.00113 0.00167 -0.00168 -0.00104 -0.00050 0.00001 0.00018 -0.00014 0.00003 0.00098 -0.00026 0.00023 0.00175 0.00005 0.00002 0.00000 -0.00042 0.00001 -0.00004 -0.00006 0.00042 0.00000 -0.00009 -0.00028 0.00007 -0.00001 0.00007 -0.00008 0.00003 0.00000 0.00003 0.00001 -0.00013 0.00008 -0.00033 0.00026 0.00013 0.00010 -0.00023 0.00029 -0.00145 0.00116 0.00005 -0.00118 0.00113 0.00003 0.00116 -0.00120 0.00001 0.00135 -0.00136 0.00046 0.00025 -0.00071 -0.00047 0.00025 0.00023 0.00007 0.00013 0.00005 -0.00007 -0.00024 0.00005 -0.00015 0.00035 -0.00012 0.00049 -0.00160 -0.00274 0.00347 0.00098 0.00056 0.00052 -0.00103 -0.00026 -0.00334 -0.00330 -0.00196 -0.00192 0.00138 0.00100 0.00011 -0.00027 0.00010 -0.00026 0.00006 -0.00030 0.00138 -0.00032 0.00176 0.00007 -0.00092 -0.00018 -0.00055 0.00018 -0.00342 -0.00061 -0.00176 0.00105 0.00124 0.00129 0.00160 -0.00175 -0.00169 -0.00139 0.00130 0.00042 0.00057 -0.00031 3.43098 3.45774 3.44396 3.39003 2.72975 2.64347 2.64038 2.70020 2.06629 2.71706 2.06667 2.64260 2.06388 2.66372 2.61995 2.06454 2.05691 2.34222 2.77314 2.09053 2.08932 2.09011 1.58149 1.57830 2.09936 1.92539 2.25844 2.10030 1.91972 2.26316 2.00038 2.13474 2.14807 1.99453 2.13748 2.15117 1.99842 2.16042 2.12434 1.91911 2.09794 2.26614 1.98228 2.15459 2.14632 1.94995 2.07558 2.25766 1.94407 1.93641 1.94008 1.88011 1.88041 1.88001 3.16226 3.13429 3.14165 3.14097 3.14149 0.00006 0.00009 3.14124 -3.14117 0.00050 -0.00066 3.14128 -3.13872 0.00277 0.00268 -3.13901 -0.00019 -3.14142 3.14158 0.00035 -0.00023 -3.14148 3.14145 0.00020 0.00027 -3.14153 3.14149 -0.00030 -0.00028 -3.14153 3.14096 -0.00028 -0.00021 -3.14131 3.14158 0.00048 1.25493 -2.93272 -0.84076 -1.88733 0.20821 2.30016 0.00067 -3.14133 -3.14127 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000081 0.009359 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.587648e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 3 8 4 10 4 5 6 7 14 9 15 8 16 11 10 17 18 12 13 19 20 21 1.8151 1.8299 1.8223 1.793 1.4445 1.3989 1.3972 1.4291 1.0934 1.4378 1.0937 1.3982 1.0922 1.4096 1.3866 1.0925 1.0885 1.2394 1.4675 1.1062 1.1056 1.106 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 1 4 2 2 3 3 3 7 4 4 9 5 5 8 1 1 7 6 6 10 2 2 9 12 12 12 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 13 13 13 8 10 4 5 5 3 6 6 7 14 14 9 15 15 8 16 16 7 11 11 10 17 17 9 18 18 19 20 21 20 21 21 90.6122 90.4375 120.2798 110.3358 129.3844 120.3307 109.9862 129.683 114.5968 122.3945 123.0088 114.2753 122.5362 123.1884 114.4988 123.7165 121.7846 109.956 120.1261 129.9178 113.55 123.4346 123.0153 111.7509 118.9079 129.3412 111.3829 110.9408 111.1555 107.726 107.7531 107.714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 8 11 8 11 12 11 12 13 12 16 16 16 -1 -1 -2 181.1929 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 179.5612 180.0099 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 8 8 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 14 14 4 4 15 15 5 5 16 16 1 1 1 7 7 7 6 6 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 3 3 8 8 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 13 13 10 10 10 4 5 7 11 3 6 9 18 2 6 2 6 7 14 7 14 9 15 9 15 8 16 8 16 10 17 10 17 1 11 1 11 19 20 21 19 20 21 2 18 2 180.086 0.1603 -0.1941 179.9237 -180.0079 -0.0011 0.0212 179.9973 -179.6441 0.3477 0.2658 -179.7425 -0.09 -180.0475 179.9931 0.0355 -0.0189 -179.9787 179.9887 0.0289 -0.0639 -179.9782 179.8934 -0.021 0.0363 -179.986 179.9958 -0.0265 0.1839 -179.9489 180.1 -0.0327 71.8311 -168.1063 -48.2635 -108.0362 12.0264 131.8692 -0.0361 -180.009 -180.0139 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.24769999999995 AuxInfo=1/0/N:13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21SSC3C3C3C3C3C3C3C3C2C2CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s5;s6;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257439 0.000000 1.712507 2.725265 0.000000 2.725695 1.712286 1.418910 0.000000 2.569201 3.217490 1.377508 2.505142 0.000000 3.217897 2.569110 2.505308 1.377544 3.743232 0.000000 2.569058 4.595178 2.324136 3.698959 1.424843 4.796016 0.000000 1.712332 5.099627 2.459463 3.846885 2.324249 4.668552 1.377503 0.000000 4.595398 2.569004 3.698970 2.324079 4.795979 1.424814 6.001186 6.012076 0.000000 5.099773 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5.358199 2.591139 4.004761 2.377900 4.859530 1.398178 0.000000 4.719702 2.641965 3.786833 2.381481 4.940118 1.437825 6.155789 6.228129 0.000000 5.330991 1.793000 3.977648 2.566259 4.823585 2.362841 6.188697 6.562902 1.386564 0.000000 2.815111 6.762576 3.967806 5.346684 3.748982 6.067330 2.543888 1.409627 7.477044 7.912879 0.000000 3.892163 7.997001 5.189248 6.544320 4.975741 7.180013 3.712121 2.648900 8.606537 9.108683 1.239416 0.000000 5.264166 9.461051 6.645372 7.981003 6.433446 8.546505 5.136397 4.116418 9.981392 10.539953 2.706920 1.467524 0.000000 3.705705 2.961408 2.188898 2.907638 1.093431 4.303089 2.222718 3.402425 5.112109 4.691532 4.720503 5.920389 7.356016 0.000000 2.969175 3.707347 2.913984 2.189082 4.310491 1.093666 5.126133 4.736914 2.232712 3.389799 5.774506 6.784793 8.069108 4.943903 0.000000 3.709920 5.453788 3.406727 4.755190 2.228883 5.978928 1.092159 2.180912 7.136550 7.047796 2.882041 3.849464 5.143429 2.631025 6.209642 0.000000 5.462770 3.696796 4.759701 3.407322 5.977814 2.234232 7.139453 7.090408 1.092471 2.183289 8.268898 9.346268 10.672066 6.196304 2.638429 8.148291 0.000000 6.414049 2.507284 5.007043 3.625560 5.740153 3.419540 7.139096 7.598136 2.240727 1.088473 8.963362 10.168306 11.606534 5.466718 4.404234 7.940113 2.672867 0.000000 5.652939 9.898112 7.089064 8.385700 6.942517 8.886376 5.686325 4.635331 10.316316 10.921038 3.277542 2.135700 1.106244 7.876975 8.361841 5.727479 10.968473 11.990379 0.000000 6.011386 9.970163 7.216472 8.607684 6.807972 9.294825 5.427135 4.630143 10.716923 11.172944 3.266438 2.129749 1.105624 7.634101 8.903208 5.211742 11.466515 12.219132 1.786326 0.000000 5.543797 9.871604 7.046063 8.315417 6.972478 8.760944 5.750101 4.630310 10.193822 10.842639 3.274692 2.132716 1.106023 7.935867 8.195587 5.857107 10.817133 11.918911 1.786956 1.786010 0.000000 2.3387647 0.2528137 0.2284835 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= 153 153 154 154 154 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 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= 5253 NPrTT= 25946 LenC2= 4546 LenP2D= 14735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 153 153 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1218.86818299481 -1218.94277948337 -0.074596488563 -1219.21126810476 -0.268488621392 -1219.22402114648 -0.012753041718 -1219.24359148109 -0.019570334606 -1219.24404238032 -0.000450899234 -1219.24421301589 -0.000170635567 -1219.24422553108 -0.000012515192 -1219.24423156716 -0.000006036080 -1219.24423052603 0.000001041128 -1219.24423177714 -0.000001251111 -1219.24423182956 -0.000000052413 -1219.24423186176 -0.000000032202 -1219.24423186310 -0.000000001346 -1219.24423186317 -0.000000000068 -1219.24423186319 -0.000000000020 -1219.24423186317 0.000000000018 -1219.24423186 17 1.216072299109e+03 -4.595727471833e+03 1.299760901099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.87464563e-01 7.12393559e-02 -9.86279151e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000756111 0.061024886 0.011825596 0.005233757 -0.053835723 0.019362821 0.022360323 -0.020811646 -0.005201412 -0.022099589 0.020592608 -0.010718523 -0.012306430 -0.015049015 -0.000612183 0.008934491 0.014559714 -0.001556489 0.010538188 -0.017418992 -0.002434715 -0.057544100 -0.014500055 -0.003264226 0.003235116 0.007715503 -0.001379918 0.033088179 0.013925317 -0.001708461 0.059212391 -0.010423858 -0.002762461 -0.050069708 0.012529628 0.002936847 0.004728392 -0.001265969 -0.000364389 0.005108758 -0.003529190 -0.001196117 -0.004966119 0.003396458 -0.002339161 -0.004445237 -0.002766986 -0.000548843 0.003738772 0.005057776 -0.001328944 0.004433140 -0.001875159 0.000796126 -0.003121175 0.004083487 -0.005642612 -0.004562792 -0.005448824 0.000283564 -0.002252468 0.004040039 0.005853501 0.061024886 0.018601653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1219.26726775750 -1219.26780059724 -0.000532839740 -1219.26780037518 0.000000222058 -1219.26780354036 -0.000003165180 -1219.26780736531 -0.000003824950 -1219.26780503014 0.000002335171 -1219.26780508070 -0.000000050567 -1219.26780482231 0.000000258388 -1219.26780517561 -0.000000353299 -1219.26780518183 -0.000000006216 -1219.26780518217 -0.000000000341 -1219.26780518219 -0.000000000018 -1219.26780518219 -0.000000000002 -1219.26780518 13 1.214892560041e+03 -4.546332451426e+03 1.275812671659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120484 -88.118025 -9.954546 -9.950553 -9.950299 -9.933808 -9.924283 -9.921338 -9.916818 -9.916796 -9.914876 -9.914638 -9.913910 -7.722042 -7.719379 -5.744097 -5.741597 -5.739215 -5.736790 -5.733433 -5.730434 -0.819737 -0.800614 -0.724647 -0.702148 -0.682528 -0.672074 -0.659357 -0.625384 -0.560131 -0.534151 -0.502948 -0.480120 -0.473631 -0.440974 -0.419456 -0.390688 -0.389753 -0.388530 -0.374362 -0.367262 -0.360537 -0.359582 -0.339581 -0.332406 -0.317761 -0.301743 -0.278062 -0.237231 -0.234490 -0.229316 -0.225704 -0.176968 -0.089158 -0.036813 -0.025939 -0.014256 0.007568 0.008119 0.045233 0.048284 0.074923 0.080956 0.081925 0.112200 0.125966 0.130086 0.136674 0.154716 0.164470 0.180038 0.186145 0.188359 0.196167 0.210839 0.229702 0.235578 0.238409 0.250523 0.254472 0.271218 0.274520 0.283970 0.286160 0.291899 0.306474 0.307104 0.329012 0.332207 0.351944 0.359340 0.360021 0.372810 0.378745 0.398529 0.411199 0.412610 0.425059 0.433635 0.440432 0.455149 0.457375 0.470109 0.494713 0.506097 0.534499 0.547904 0.553239 0.557487 0.578269 0.580504 0.593835 0.597951 0.600746 0.626834 0.655496 0.714191 0.723370 0.754330 0.805127 0.839678 0.872546 0.877645 0.893382 0.915056 0.920736 0.962355 0.979295 0.998251 1.034621 1.035542 1.070365 1.097422 1.127229 1.157578 1.171607 1.200371 1.218372 1.253443 1.367282 1.399593 5.083029 5.096965 5.124461 5.146170 5.228533 5.267215 7.461106 7.548216 22.284110 22.379614 22.451705 22.514557 22.569427 22.592203 22.646483 22.675229 22.734142 22.765442 22.828394 191.726673 191.830050 121.095890 121.095715 15.955417 15.955448 15.953380 15.955693 15.957002 15.952747 15.955086 15.956387 15.954841 15.955056 15.952698 18.392077 18.392483 17.453800 17.453872 17.460054 17.460208 17.470481 17.471109 1.671305 1.706971 1.662087 1.584780 1.935468 1.962956 1.843278 1.738216 1.777646 1.525616 1.517916 1.527527 1.294197 1.449763 1.370060 1.060305 0.956105 1.405987 1.420859 1.495338 1.057623 1.423601 1.585902 1.133126 1.902185 1.950911 1.133221 1.296196 1.472024 1.357232 1.651108 1.327323 1.593341 1.553378 1.880697 2.170061 1.884594 1.520421 2.050360 1.593563 1.136847 1.557969 1.853123 1.203683 1.033441 1.198956 1.306328 1.415600 1.464840 1.415449 1.131325 1.241451 1.263857 1.320356 1.555546 1.180370 1.201677 1.256139 1.907760 1.135446 1.327376 1.751035 1.281502 1.649917 1.380088 1.281259 1.730873 1.412806 1.419419 1.492712 1.606786 1.581231 1.563509 2.018176 1.512640 1.912846 1.813014 2.244423 1.545906 2.416030 1.590888 2.459626 2.728614 2.215775 2.362030 1.896747 2.228395 2.327272 2.367461 2.110755 2.541808 2.676954 2.626434 2.354353 2.713356 2.507738 2.087433 2.481376 2.213217 2.865563 3.062752 2.857863 2.828657 2.918408 3.613162 3.085276 3.026222 3.000823 2.516070 2.544173 3.087267 3.381891 2.812247 3.076742 3.208069 3.006167 2.671616 2.737498 2.880521 2.896854 13.840478 13.837245 13.898382 13.878825 13.877216 13.868171 29.806393 29.859641 57.397023 57.395316 57.403715 57.403003 57.402286 57.398119 57.381488 57.391318 57.389879 57.389448 57.438077 495.314844 495.426110 1.214892560041D+03 PT1146.800S 2017-09-14T13:48:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S C C C C C C C C C C C H H H H H H H H 0.333639 0.342265 -0.102558 -0.147766 -0.298296 -0.302397 -0.289870 -0.267899 -0.157198 -0.558422 0.071734 0.040226 -0.753755 0.266378 0.267004 0.270309 0.252166 0.273263 0.253242 0.253999 0.253934 0.00000 -9.93381 -9.92428 -9.92134 -9.91682 -9.91680 -9.91488 -9.91464 -9.91391 -7.72204 -7.71938 -5.74410 -5.74160 -5.73922 -5.73679 -5.73343 -5.73043 -0.81974 -0.80061 -0.72465 -0.70215 -0.68253 -0.67207 -0.65936 -0.62538 -0.56013 -0.53415 -0.50295 -0.48012 -0.47363 -0.44097 -0.41946 -0.39069 -0.38975 -0.38853 -0.37436 -0.36726 -0.36054 -0.35958 -0.33958 -0.33241 -0.31776 -0.30174 -0.27806 -0.23723 -0.23449 -0.22932 -0.22570 -0.17697 -0.08916 -0.03681 -0.02594 -0.01426 0.00757 0.00812 0.04523 0.04828 0.07492 0.08096 0.08193 0.11220 0.12597 0.13009 0.13667 0.15472 0.16447 0.18004 0.18614 0.18836 0.19617 0.21084 0.22970 0.23558 0.23841 0.25052 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-1.50835 -1.48781 0.33479 -0.15853 0.01849 -0.31342 -0.70151 -0.46847 0.17838 0.58548 0.04437 0.05882 -0.00098 0.00020 0.01533 0.00914 0.01919 0.00121 -0.03643 -0.06024 -0.07768 -0.03753 -0.00481 0.02872 -0.05369 -0.06542 0.06109 -0.01917 0.00964 0.02127 -0.08416 -0.00669 -0.01267 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.22728 0.97895 1.00556 1.09129 0.88629 1.78961 1.79781 1.80743 0.21180 0.21048 0.20942 0.59135 0.69772 0.81458 0.30526 0.56443 0.85835 0.74106 1.22732 0.97819 1.00676 1.09366 0.85671 1.79007 1.79844 1.80690 0.21154 0.21020 0.20954 0.59966 0.70826 0.80745 0.30701 0.55250 0.85622 1.17438 0.81391 0.74098 0.65713 0.87788 0.87443 0.83581 -0.19839 0.00746 0.27694 1.17439 0.81389 0.73837 0.67761 0.87545 0.87001 0.84069 -0.19649 0.00663 0.28161 1.17435 0.81413 0.75031 0.52244 0.91235 0.91509 0.79741 0.09934 0.06019 0.24154 1.17436 0.81413 0.75013 0.52804 0.90849 0.91515 0.79682 0.09391 0.07335 0.24089 1.17439 0.81409 0.75300 0.51124 0.91221 0.91479 0.78530 0.07976 0.09183 0.23109 1.17435 0.81403 0.74266 0.60802 0.87603 0.86801 0.85699 -0.01219 -0.01254 0.29954 1.17441 0.81422 0.75896 0.45477 0.90621 0.91980 0.78439 0.03509 0.04681 0.23970 1.17444 0.81418 0.75699 0.63625 0.90876 0.85981 0.82348 0.17467 0.05537 0.31001 1.17437 0.81382 0.74569 0.28687 0.93606 0.84331 0.81789 -0.05797 0.18723 0.17828 1.17453 0.81395 0.75429 0.33038 0.93419 0.78432 0.80407 -0.01995 0.18787 0.20027 1.17417 0.81441 0.72664 0.70676 0.86090 0.93907 0.94569 0.14825 0.21084 0.21906 0.51074 0.23709 0.51038 0.23564 0.51064 0.22632 0.51094 0.24295 0.50689 0.22657 0.50349 0.24374 0.50340 0.24303 0.50338 0.24335 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 C C C C C C C C C C C H H H H H H H H 0.211298 0.238537 -0.060534 -0.082158 -0.287143 -0.295265 -0.267704 -0.214913 -0.134357 -0.513952 0.074449 0.036070 -0.745791 0.252179 0.253982 0.263040 0.246111 0.266539 0.252774 0.253563 0.253273 0.00000 -3.99379766e-01 1.28301206e-01 1.18496505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0151 0.3261 0.0301 1.0666 -61.9937 -82.9361 -96.2278 0.1548 -0.3816 0.2852 18.3922 -2.5503 -15.8419 0.1548 -0.3816 0.2852 -118.0683 5.3092 15.9770 -14.6871 31.9231 5.0284 -27.1926 4.2683 5.0485 0.1155 -4131.9728 -629.8026 -122.5492 -0.1188 17.4813 149.2980 -5.1048 42.6688 -8.9139 -952.3804 -992.0947 -144.4094 -1.5715 9.9154 22.5132 0 -1219.2678052 8.852E-9 1.589E-4 13.6741271,-1.8960538,-11.7780733,0.1150586,-0.2837204,0.2120298 C01 [X(C11H8S2)] -0.3993798 0.1283012 0.0118497 @ -0.000190025 -0.000018444 0.000202026 -0.000309441 -0.000264856 -0.000023386 0.000404116 -0.000237566 -0.000133958 -0.000162892 0.000092901 -0.000015744 -0.000373434 0.000049685 0.000010124 0.000139130 0.000064276 0.000047084 0.000228863 -0.000165759 0.000160341 0.000126582 0.000366610 -0.000239134 -0.000128242 -0.000226227 -0.000087225 0.000377153 0.000499954 0.000061336 -0.000175553 -0.000120754 -0.000020982 0.000063846 -0.000083670 0.000014097 0.000038217 0.000000537 0.000009438 0.000114028 0.000086553 0.000001379 -0.000079619 -0.000092122 -0.000001391 -0.000106754 0.000089471 0.000025384 0.000048402 -0.000034540 -0.000005609 -0.000026202 -0.000027072 0.000010702 -0.000002089 -0.000000928 0.000025004 0.000019487 0.000022424 -0.000011721 -0.000005573 -0.000000473 -0.000027765 196.24769999999995 AuxInfo=1/0/N:13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21SSC3C3C3C3C3C3C3C3C2C2CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s5;s6;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000177732 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.24769999999995 0 1 AuxInfo=1/0/N:13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21SSC3C3C3C3C3C3C3C3C2C2CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s5;s6;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18814.inp" -scrdir="/scratch/" chk=000177732-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 000177732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000495 0.000162 0.170723 0.037698 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.983576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.3594151582 162 368 162 53 53 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 0 196.24769999999995 AuxInfo=1/0/N:13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21SSC3C3C3C3C3C3C3C3C2C2CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s5;s6;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540921 0.000000 1.815079 2.840096 0.000000 2.832859 1.822344 1.444494 0.000000 2.648778 3.289329 1.398851 2.570528 0.000000 3.288928 2.648350 2.572223 1.397229 3.878961 0.000000 2.655155 4.712621 2.379770 3.782335 1.429107 4.942260 0.000000 1.829894 5.358199 2.591139 4.004761 2.377900 4.859531 1.398177 0.000000 4.719702 2.641965 3.786834 2.381482 4.940118 1.437825 6.155789 6.228130 0.000000 5.330991 1.793000 3.977648 2.566259 4.823584 2.362840 6.188697 6.562902 1.386564 0.000000 2.815110 6.762576 3.967805 5.346683 3.748983 6.067330 2.543887 1.409626 7.477044 7.912878 0.000000 3.892164 7.997002 5.189248 6.544321 4.975742 7.180014 3.712120 2.648900 8.606538 9.108683 1.239416 0.000000 5.264165 9.461051 6.645372 7.981002 6.433446 8.546505 5.136396 4.116418 9.981392 10.539953 2.706920 1.467524 0.000000 3.705706 2.961409 2.188898 2.907638 1.093432 4.303090 2.222719 3.402425 5.112109 4.691532 4.720503 5.920390 7.356016 0.000000 2.969174 3.707347 2.913984 2.189082 4.310491 1.093666 5.126132 4.736914 2.232712 3.389799 5.774506 6.784793 8.069108 4.943903 0.000000 3.709920 5.453788 3.406727 4.755189 2.228883 5.978928 1.092159 2.180911 7.136550 7.047795 2.882041 3.849464 5.143429 2.631025 6.209641 0.000000 5.462770 3.696796 4.759701 3.407322 5.977813 2.234231 7.139453 7.090409 1.092471 2.183289 8.268898 9.346268 10.672065 6.196304 2.638430 8.148290 0.000000 6.414049 2.507283 5.007043 3.625560 5.740152 3.419540 7.139096 7.598136 2.240727 1.088473 8.963361 10.168306 11.606534 5.466718 4.404234 7.940112 2.672867 0.000000 5.652938 9.898111 7.089063 8.385700 6.942517 8.886376 5.686324 4.635330 10.316316 10.921037 3.277542 2.135699 1.106243 7.876975 8.361840 5.727478 10.968473 11.990378 0.000000 6.011385 9.970163 7.216472 8.607684 6.807972 9.294826 5.427135 4.630143 10.716924 11.172944 3.266438 2.129748 1.105625 7.634101 8.903208 5.211742 11.466515 12.219131 1.786325 0.000000 5.543797 9.871604 7.046063 8.315417 6.972478 8.760945 5.750100 4.630310 10.193823 10.842639 3.274692 2.132716 1.106022 7.935867 8.195587 5.857107 10.817134 11.918910 1.786955 1.786009 0.000000 C11H8S2 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 0 196.24769999999995 AuxInfo=1/0/N:13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21SSC3C3C3C3C3C3C3C3C2C2CHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s5;s6;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3387650 0.2528137 0.2284835 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= 5253 NPrTT= 25946 LenC2= 4546 LenP2D= 14735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 152 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1218.91700030103 -1218.96723045333 -0.050230152296 -1219.24125145977 -0.274021006443 -1219.24401312713 -0.002761667359 -1219.26654440806 -0.022531280934 -1219.26744629301 -0.000901884949 -1219.26772751088 -0.000281217870 -1219.26774047213 -0.000012961245 -1219.26774325304 -0.000002780917 -1219.26778983151 -0.000046578472 -1219.26778964796 0.000000183555 -1219.26778967675 -0.000000028793 -1219.26778998443 -0.000000307678 -1219.26778999865 -0.000000014220 -1219.26778999967 -0.000000001024 -1219.26778999977 -0.000000000100 -1219.26778999976 0.000000000011 -1219.26778999979 -0.000000000024 -1219.26779000 18 1.214892657733e+03 -4.546332725293e+03 1.275812862401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337984. 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= 13203 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= 8.75D-15 1.52D-09 XBig12= 1.64D+03 3.74D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.75D-15 1.52D-09 XBig12= 3.87D+02 3.95D+00. 63 vectors produced by pass 2 Test12= 8.75D-15 1.52D-09 XBig12= 1.71D+00 1.58D-01. 63 vectors produced by pass 3 Test12= 8.75D-15 1.52D-09 XBig12= 1.68D-03 5.46D-03. 54 vectors produced by pass 4 Test12= 8.75D-15 1.52D-09 XBig12= 3.28D-07 6.45D-05. 14 vectors produced by pass 5 Test12= 8.75D-15 1.52D-09 XBig12= 4.09D-11 9.60D-07. 2 vectors produced by pass 6 Test12= 8.75D-15 1.52D-09 XBig12= 5.97D-15 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.346 -4.606 141.523 -0.278 -0.019 60.028 775.998 -10.379 340.334 -0.890 -0.110 87.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT709.400S 2017-09-14T13:52:21.000+02:00 -88.12048 -88.11802 -9.95454 -9.95055 -9.95030 -9.93381 -9.92428 -9.92134 -9.91682 -9.91679 -9.91488 -9.91464 -9.91391 -7.72204 -7.71937 -5.74409 -5.74159 -5.73921 -5.73679 -5.73343 -5.73043 -0.81974 -0.80061 -0.72465 -0.70215 -0.68253 -0.67207 -0.65936 -0.62538 -0.56013 -0.53415 -0.50295 -0.48012 -0.47363 -0.44097 -0.41946 -0.39069 -0.38975 -0.38853 -0.37436 -0.36726 -0.36053 -0.35958 -0.33958 -0.33240 -0.31776 -0.30174 -0.27806 -0.23723 -0.23449 -0.22931 -0.22570 -0.17697 -0.08916 -0.03681 -0.02594 -0.01425 0.00757 0.00812 0.04523 0.04828 0.07492 0.08096 0.08192 0.11220 0.12597 0.13008 0.13667 0.15472 0.16448 0.18004 0.18615 0.18836 0.19617 0.21084 0.22970 0.23558 0.23841 0.25052 0.25447 0.27120 0.27451 0.28396 0.28615 0.29190 0.30646 0.30710 0.32901 0.33220 0.35192 0.35934 0.36001 0.37281 0.37875 0.39853 0.41120 0.41260 0.42508 0.43362 0.44045 0.45515 0.45738 0.47012 0.49473 0.50609 0.53450 0.54790 0.55323 0.55751 0.57828 0.58054 0.59384 0.59795 0.60076 0.62683 0.65550 0.71418 0.72336 0.75437 0.80513 0.83968 0.87255 0.87765 0.89338 0.91506 0.92074 0.96234 0.97931 0.99824 1.03462 1.03554 1.07038 1.09743 1.12722 1.15757 1.17160 1.20038 1.21837 1.25345 1.36727 1.39960 5.08303 5.09696 5.12445 5.14616 5.22853 5.26720 7.46111 7.54822 22.28411 22.37961 22.45171 22.51456 22.56943 22.59220 22.64648 22.67523 22.73414 22.76544 22.82839 191.72668 191.83005 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 C C C C C C C C C C C H H H H H H H H 0.211278 0.238535 -0.060513 -0.082103 -0.287208 -0.295321 -0.267706 -0.214896 -0.134372 -0.513939 0.074486 0.036042 -0.745774 0.252214 0.254014 0.263029 0.246107 0.266530 0.252771 0.253558 0.253269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S C C C C C C C C C C C 0.211278 0.238535 -0.060513 -0.082103 -0.034994 -0.041307 -0.004677 -0.214896 0.111734 -0.247409 0.074486 0.036042 0.013824 0.00000 -4.05403553e-01 -1.08326254e-01 -4.27599256e-03 3.54346272e+02 -4.60585804e+00 1.41523180e+02 -2.78161725e-01 -1.93837267e-02 6.00283363e+01 -5.9231 -0.0024 -0.0020 0.0019 1.6345 5.1247 12.2393 27.2036 52.4283 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 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