Gaussian 09 GINC-KIMIK2025 CBGUSER 000253307 EM64L-G09RevD.01 15-Feb-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 110.09230000000001 0 1 AuxInfo=1/0/N:8,7,4,6,9,3,2,5,1/CRV:1.3,2.3,5.2,9.1/rA:18N1CCCCCC3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s1s5;s2;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11629.inp" -scrdir="/scratch/" chk=000253307.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 000253307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 9 4 5 7 10 4 6 8 11 12 13 6 9 14 15 16 8 17 18 1.1556 1.5633 1.5776 1.5311 1.0923 1.5652 1.5615 1.5326 1.0924 1.0961 1.0956 1.5651 1.4559 1.1168 1.099 1.1006 1.3462 1.0705 1.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 12 2 2 2 6 6 9 3 3 3 5 5 15 2 2 8 3 3 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 7 10 7 10 10 6 8 11 8 11 11 3 12 13 12 13 13 6 9 14 9 14 14 5 15 16 15 16 16 8 17 17 7 18 18 100.8975 100.1042 117.0952 105.052 114.8093 116.6037 100.8753 99.9272 116.7958 106.0906 114.7456 116.252 93.1938 113.5183 114.2128 113.6648 114.279 107.6762 102.9185 111.4229 110.3253 112.225 110.7629 109.0869 103.1329 111.9948 111.0408 111.4822 112.2351 107.0447 107.5601 122.3426 130.0947 107.6519 122.4234 129.9196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 1 1 9 9 5 5 13 13 -1 -2 180.1397 estimate D2E/DX2|estimate D2E/DX2 179.9659 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 5 5 10 10 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 2 2 2 9 9 9 14 14 14 2 2 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 3 12 13 3 12 13 3 12 13 6 9 14 6 9 14 6 9 14 8 17 8 17 8 17 2 12 13 2 12 13 2 12 13 5 15 16 5 15 16 5 15 16 7 18 7 18 7 18 3 15 16 3 15 16 3 15 16 3 18 3 18 -56.9427 -174.505 61.5232 50.6915 -66.8708 169.1574 177.7134 60.1512 -63.8207 35.4486 -85.0065 153.666 -68.2481 171.2968 49.9693 162.3179 41.8628 -79.4647 -33.8511 146.681 70.4357 -109.0322 -161.2009 19.3311 58.0172 175.4566 -60.3937 -50.6542 66.7852 -169.0651 -176.9145 -59.4752 64.6746 -37.5398 -157.5269 82.8633 66.2362 -53.7509 -173.3607 -163.9829 76.03 -43.5798 33.9345 -146.8133 -70.5332 108.719 160.5624 -20.1854 1.265 121.6038 -118.3173 121.1678 -118.4935 1.5855 -116.6449 3.6939 123.7729 -0.0922 -179.2692 179.3202 0.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2584 LenP2D= 9840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.00D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.01033 0.01477 0.01625 0.01782 0.02489 0.03164 0.03978 0.04157 0.04446 0.04816 0.05176 0.05352 0.05444 0.05782 0.06404 0.06591 0.06877 0.07096 0.07782 0.08130 0.08708 0.09028 0.11347 0.11658 0.12181 0.13458 0.15766 0.17550 0.22077 0.23051 0.24023 0.25209 0.26016 0.26638 0.28835 0.31840 0.33531 0.33698 0.33928 0.34192 0.34513 0.34546 0.36370 0.37154 0.37630 0.49613 1.12002 RFO step: Lambda=-2.29224071D-06. 1 2 3 0.00194410 0.00000280 0.00000000 0.00000466 0.00000415 0.00000415 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.25868 2.94446 3.02459 2.89658 2.07697 2.95044 2.98277 2.89929 2.07862 2.08256 2.08773 2.99516 2.78024 2.08717 2.08229 2.08517 2.58025 2.06559 2.06624 1.74898 1.76126 2.05816 1.83366 1.98090 2.04164 1.75183 1.75596 2.04782 1.85599 1.98431 2.03215 1.63866 1.95969 1.98013 1.96825 1.98223 1.92165 1.78870 1.95575 1.92239 1.96598 1.94491 1.88583 1.79310 1.96513 1.92972 1.94707 1.93553 1.89272 1.87224 2.17705 2.22923 1.87451 2.17989 2.22407 3.13343 3.13321 -1.01371 -3.04805 1.04234 0.86557 -1.16877 2.92162 3.11158 1.07723 -1.11556 0.62267 -1.48930 2.69402 -1.19839 2.97282 0.87296 2.83342 0.72144 -1.37842 -0.57216 2.66640 1.23978 -1.80485 -2.82876 0.40979 1.03521 3.06238 -1.01911 -0.86689 1.16028 -2.92121 -3.08949 -1.06231 1.13938 -0.65888 -2.75570 1.40733 1.16326 -0.93356 -3.05371 -2.86079 1.32557 -0.79458 0.58040 -2.65905 -1.23874 1.80499 2.81330 -0.42616 0.02196 2.13122 -2.04017 2.12688 -2.04705 0.06476 -2.03346 0.07580 2.18761 -0.00618 -3.04668 3.03466 -0.00585 -0.00101 0.00014 0.00021 -0.00006 -0.00007 0.00003 0.00019 0.00004 -0.00006 0.00008 0.00003 -0.00024 -0.00022 0.00002 0.00000 0.00004 -0.00011 -0.00002 -0.00004 0.00004 -0.00001 -0.00005 0.00007 0.00001 -0.00004 0.00004 -0.00003 -0.00005 0.00001 -0.00001 0.00004 -0.00010 0.00009 0.00004 0.00007 0.00002 -0.00010 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00014 0.00004 -0.00001 0.00002 0.00012 0.00006 0.00010 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00004 -0.00013 -0.00009 -0.00008 -0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00003 -0.00004 -0.00006 -0.00004 0.00001 -0.00008 -0.00005 0.00000 -0.00002 0.00001 0.00005 0.00003 0.00007 -0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00002 -0.00002 -0.00005 0.00004 0.00000 -0.00003 0.00008 0.00003 0.00003 -0.00001 -0.00015 0.00040 -0.00090 0.00041 0.00002 0.00020 -0.00050 0.00064 -0.00002 0.00012 0.00015 -0.00041 -0.00007 0.00004 0.00015 0.00007 -0.00037 0.00001 0.00001 0.00054 -0.00039 -0.00008 0.00061 0.00043 -0.00091 0.00026 -0.00032 -0.00002 0.00043 0.00031 -0.00058 -0.00047 0.00033 0.00023 0.00025 0.00022 -0.00049 0.00008 -0.00005 0.00040 -0.00002 -0.00025 -0.00014 -0.00001 -0.00017 0.00061 -0.00015 0.00037 -0.00058 -0.00019 -0.00126 0.00147 0.00003 -0.00132 0.00136 0.00117 -0.00114 0.00053 0.00039 0.00060 0.00121 0.00106 0.00128 -0.00037 -0.00051 -0.00030 -0.00045 -0.00045 -0.00052 -0.00036 -0.00036 -0.00043 0.00004 0.00004 -0.00003 -0.00125 -0.00189 -0.00064 -0.00128 -0.00022 -0.00087 -0.00030 -0.00010 -0.00038 -0.00074 -0.00053 -0.00082 0.00028 0.00049 0.00020 -0.00046 -0.00018 0.00025 -0.00060 -0.00032 0.00011 -0.00079 -0.00051 -0.00008 0.00012 0.00120 -0.00017 0.00092 -0.00052 0.00057 0.00052 0.00024 -0.00035 0.00051 0.00023 -0.00037 0.00013 -0.00015 -0.00075 0.00071 -0.00025 0.00121 0.00025 -0.00072 0.00010 0.00169 -0.00060 -0.00021 0.00013 0.00077 -0.00024 -0.00016 0.00000 -0.00008 -0.00055 -0.00045 0.00002 -0.00016 0.00000 0.00029 -0.00011 -0.00016 0.00020 -0.00067 -0.00048 0.00038 -0.00038 0.00091 -0.00024 0.00003 -0.00056 -0.00022 -0.00030 0.00115 0.00018 0.00019 0.00039 -0.00020 0.00036 -0.00075 0.00010 -0.00007 -0.00057 -0.00010 0.00002 0.00055 0.00005 -0.00064 0.00019 0.00020 0.00032 -0.00011 -0.00014 0.00129 -0.00117 0.00033 0.00130 -0.00121 -0.00086 -0.00063 0.00091 0.00099 0.00154 0.00120 0.00127 0.00182 0.00152 0.00159 0.00214 -0.00181 -0.00172 -0.00198 -0.00125 -0.00117 -0.00143 -0.00247 -0.00238 -0.00264 -0.00290 -0.00271 -0.00280 -0.00261 -0.00233 -0.00214 0.00045 0.00070 -0.00020 0.00073 0.00098 0.00008 -0.00042 -0.00017 -0.00107 -0.00149 -0.00145 -0.00100 -0.00161 -0.00156 -0.00111 -0.00049 -0.00044 0.00001 -0.00273 0.00162 -0.00242 0.00193 -0.00270 0.00164 0.00198 0.00135 0.00157 0.00191 0.00129 0.00151 0.00257 0.00195 0.00217 0.00345 -0.00123 0.00343 -0.00124 -0.00087 0.00050 0.00079 -0.00019 -0.00019 0.00033 0.00027 0.00040 -0.00017 0.00012 0.00007 -0.00095 -0.00051 0.00007 -0.00001 0.00007 -0.00009 -0.00009 -0.00015 0.00074 -0.00106 -0.00057 0.00099 0.00005 0.00000 0.00003 -0.00029 -0.00058 0.00021 0.00002 0.00057 -0.00028 0.00052 0.00062 0.00005 0.00057 -0.00124 0.00018 -0.00011 -0.00017 -0.00012 -0.00023 0.00041 0.00004 -0.00080 0.00081 0.00005 0.00069 -0.00070 -0.00032 0.00005 0.00032 0.00036 -0.00001 0.00016 0.00031 -0.00177 0.00144 0.00138 0.00213 0.00240 0.00234 0.00310 0.00115 0.00108 0.00184 -0.00226 -0.00217 -0.00250 -0.00162 -0.00153 -0.00186 -0.00242 -0.00234 -0.00267 -0.00414 -0.00461 -0.00344 -0.00390 -0.00254 -0.00301 0.00015 0.00060 -0.00058 0.00000 0.00045 -0.00073 -0.00014 0.00031 -0.00087 -0.00195 -0.00163 -0.00076 -0.00220 -0.00188 -0.00101 -0.00127 -0.00095 -0.00008 -0.00261 0.00283 -0.00259 0.00285 -0.00322 0.00222 0.00250 0.00160 0.00122 0.00242 0.00151 0.00114 0.00270 0.00180 0.00142 0.00416 -0.00145 0.00463 -0.00099 2.25781 2.94497 3.02538 2.89639 2.07678 2.95077 2.98304 2.89969 2.07845 2.08269 2.08780 2.99421 2.77973 2.08724 2.08227 2.08523 2.58016 2.06550 2.06609 1.74972 1.76019 2.05760 1.83465 1.98095 2.04165 1.75185 1.75566 2.04724 1.85620 1.98433 2.03271 1.63838 1.96021 1.98076 1.96831 1.98280 1.92041 1.78888 1.95564 1.92221 1.96586 1.94468 1.88624 1.79314 1.96433 1.93053 1.94712 1.93622 1.89202 1.87192 2.17710 2.22954 1.87487 2.17988 2.22423 3.13374 3.13144 -1.01227 -3.04668 1.04447 0.86798 -1.16644 2.92472 3.11272 1.07831 -1.11372 0.62041 -1.49148 2.69152 -1.20001 2.97129 0.87110 2.83099 0.71910 -1.38109 -0.57630 2.66179 1.23634 -1.80875 -2.83130 0.40679 1.03535 3.06298 -1.01970 -0.86690 1.16073 -2.92195 -3.08963 -1.06200 1.13851 -0.66083 -2.75733 1.40658 1.16106 -0.93544 -3.05472 -2.86206 1.32462 -0.79466 0.57779 -2.65622 -1.24133 1.80784 2.81008 -0.42394 0.02445 2.13281 -2.03895 2.12929 -2.04553 0.06589 -2.03076 0.07760 2.18903 -0.00202 -3.04814 3.03928 -0.00683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001014 0.000112 0.008899 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.278427e-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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 9 4 5 7 10 4 6 8 11 12 13 6 9 14 15 16 8 17 18 1.1952 1.5581 1.6005 1.5328 1.0991 1.5613 1.5784 1.5342 1.1 1.102 1.1048 1.585 1.4712 1.1045 1.1019 1.1034 1.3654 1.0931 1.0934 -DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 12 2 2 2 6 6 9 3 3 3 5 5 15 2 2 8 3 3 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 7 10 7 10 10 6 8 11 8 11 11 3 12 13 12 13 13 6 9 14 9 14 14 5 15 16 15 16 16 8 17 17 7 18 18 100.2093 100.9125 117.924 105.0612 113.4971 116.9776 100.3724 100.6089 117.3313 106.3405 113.6929 116.4335 93.8885 112.2819 113.4534 112.7725 113.5732 110.1024 102.4848 112.0562 110.1446 112.6424 111.4351 108.0501 102.7369 112.5935 110.565 111.5588 110.8979 108.4448 107.2715 124.7358 127.7252 107.4013 124.8984 127.4296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 1 9 5 13 -1 179.5323 -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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 5 5 10 10 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 2 2 2 9 9 9 14 14 14 2 2 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 3 12 13 3 12 13 3 12 13 6 9 14 6 9 14 6 9 14 8 17 8 17 8 17 2 12 13 2 12 13 2 12 13 5 15 16 5 15 16 5 15 16 7 18 7 18 7 18 3 15 16 3 15 16 3 15 16 3 18 3 -58.0812 -174.6407 59.7217 49.5937 -66.9658 167.3965 178.2801 61.7207 -63.917 35.6765 -85.3309 154.3559 -68.6627 170.33 50.0168 162.3429 41.3355 -78.9777 -32.7823 152.7733 71.034 -103.4104 -162.0761 23.4795 59.313 175.4617 -58.3908 -49.6694 66.4793 -167.3732 -177.0147 -60.866 65.2815 -37.7509 -157.89 80.6343 66.65 -53.4891 -174.9648 -163.9112 75.9497 -45.526 33.2546 -152.3525 -70.9746 103.4182 161.1902 -24.417 1.258 122.1097 -116.8929 121.8611 -117.2872 3.7102 -116.5085 4.3431 125.3406 -0.354 -174.5621 173.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 110.09230000000001 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0.02529 -0.01985 -0.03813 -0.05373 0.00560 -0.05564 0.08061 -0.01583 -0.05020 -0.04146 0.03375 -0.02449 0.07687 0.01179 -0.01169 0.02261 0.01230 0.03047 0.00947 -0.00105 -0.13508 0.01843 -0.00111 -0.07109 0.04732 -0.16444 0.02404 -0.02242 0.01825 0.01923 -0.00826 0.05757 -0.03037 -0.05242 -0.01618 0.03733 -0.08645 -0.05403 0.04586 0.04762 0.03839 -0.03121 -0.06246 0.00315 0.02816 -0.15147 -0.01456 0.06924 -0.03570 0.14329 -0.14155 0.13589 -0.13349 0.60275 0.62071 -0.60229 0.42563 -0.61125 -0.54950 -0.27013 0.43086 0.46184 0.02421 -0.01367 0.00063 -0.00887 -0.00448 0.00424 -0.00110 0.00360 -0.00115 -0.00028 0.00071 0.00131 -0.00022 0.00004 0.00072 0.00017 0.00008 0.00083 0.00495 -0.00732 -0.00498 0.00031 0.00280 -0.00806 -0.00470 0.01773 0.06405 0.00689 0.05869 -0.09709 -0.01107 0.04823 -0.07354 -0.06672 0.00754 -0.02961 0.02904 -0.00450 0.01656 -0.07538 0.01988 0.01185 0.00415 0.03847 -0.18614 0.04788 0.39418 0.15764 -0.21397 -0.02625 -0.31992 -0.46368 0.76161 -0.00983 -0.35498 -0.49653 0.45581 -0.29056 0.86880 0.35449 0.05391 0.89428 0.52316 0.45135 0.43344 0.03053 -1.49592 0.46918 -0.84458 -1.40326 0.95336 -1.31234 0.63902 -0.47197 0.21515 -0.26129 0.12009 0.02618 -0.90318 -0.78252 0.60196 0.17919 -2.73279 -1.58847 1.46332 0.26129 -0.45102 1.86333 0.19841 0.79729 -0.17117 0.59275 -0.01416 0.58038 0.19142 -0.55949 -0.03847 -0.43315 0.88544 -1.80091 -1.94433 1.91231 -1.71972 1.85962 1.43132 0.97502 -1.58784 -1.35795 -0.07060 -0.02986 -0.01108 0.02085 0.02983 0.03036 0.00184 0.00047 0.02337 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.16033 0.82969 0.94494 0.72421 1.06233 0.83367 0.85824 0.15819 0.21427 0.20368 1.17438 0.81408 0.72933 0.62206 0.86169 0.90343 0.83964 0.07619 0.20553 0.04496 1.17436 0.81414 0.72812 0.59701 0.86169 0.90230 0.84848 0.04956 0.16627 0.07069 1.17436 0.81412 0.72887 0.64310 0.91623 0.83932 0.88758 0.27711 0.12469 0.10932 1.17432 0.81406 0.72835 0.58726 0.83015 0.88290 0.92271 0.03155 0.03781 0.13736 1.17433 0.81417 0.72729 0.64395 0.86957 0.86120 0.91839 0.14535 0.12496 0.21523 1.17443 0.81408 0.75552 0.49713 0.84583 0.93435 0.81743 0.07208 0.10962 0.20978 1.17445 0.81409 0.75724 0.50086 0.89081 0.89380 0.80619 0.16854 0.02493 0.19903 1.17461 0.81365 0.78541 0.30561 0.94736 0.78941 0.80746 0.14289 0.22885 0.21868 0.52005 0.20801 0.52097 0.22651 0.51615 0.22835 0.51859 0.24005 0.50561 0.21811 0.51664 0.24773 0.51470 0.22984 0.52252 0.21944 0.52279 0.22076 4.0141 -0.2996 0.9049 4.1257 -67.9835 -49.6306 -51.4631 -0.5499 -1.4090 0.7402 -11.6244 6.7284 4.8960 -0.5499 -1.4090 0.7402 54.2664 4.6623 1.0433 -0.7839 -4.0737 10.1412 -2.8365 1.2013 1.4896 0.8168 -1099.4548 -270.4207 -218.9748 -6.6038 -10.4982 3.0338 5.3245 -9.1632 -0.7669 -192.9215 -187.9696 -82.1417 4.0409 2.9415 0.5186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,7,4,6,9,3,2,5,1/CRV:1.3,2.3,5.2,9.1/rA:18N1CCCCCC3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s1s5;s2;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.582866 0.000000 4.600570 2.279350 0.000000 4.009136 1.558142 1.561306 0.000000 2.666439 1.600543 2.471167 2.423550 0.000000 3.590195 2.484089 1.578413 2.411734 1.584973 0.000000 4.947339 1.532804 2.339064 2.383603 2.487211 2.898495 0.000000 5.429702 2.335936 1.534239 2.381928 2.884554 2.491570 1.365409 0.000000 1.195242 2.548490 3.559194 3.125923 1.471240 2.544038 3.812952 4.272068 0.000000 3.545076 1.099085 3.337733 2.289050 2.274307 3.471937 2.255208 3.320775 2.743313 0.000000 5.348791 3.335129 1.099959 2.285738 3.466002 2.257568 3.318598 2.250843 4.407086 4.353427 0.000000 4.952215 2.223616 2.232533 1.102046 3.438886 3.427959 2.690657 2.690358 4.137294 2.692249 2.689825 0.000000 3.454075 2.240222 2.244519 1.104781 2.665327 2.649483 3.391881 3.391680 2.834959 2.723544 2.728286 1.808858 0.000000 3.189302 2.235897 3.209344 3.374628 1.104485 2.238641 2.637103 3.185683 2.095571 2.746576 4.214327 4.301612 3.749548 0.000000 4.307633 3.263598 2.245434 3.391177 2.238263 1.101898 3.268414 2.709555 3.271755 4.259286 2.742971 4.327676 3.740121 2.394768 0.000000 3.332440 3.219559 2.220925 2.821186 2.230998 1.103422 3.905923 3.466112 2.567029 4.087197 2.534231 3.848328 2.623553 3.003415 1.789159 0.000000 5.604244 2.335294 3.409282 3.405465 3.233012 3.849521 1.093063 2.210328 4.502990 2.682751 4.351272 3.573589 4.393895 3.062491 4.056358 4.892497 0.000000 6.430461 3.406186 2.338577 3.403881 3.833612 3.241756 2.207863 1.093405 5.258580 4.352810 2.680558 3.572078 4.395264 3.964755 3.143010 4.190833 2.698791 0.000000 3.6766426 1.2995497 1.2231859 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2582 LenP2D= 9822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.09D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -364.293014741190 -364.314666868948 -0.021652127758 -364.398246492482 -0.083579623534 -364.032641728867 0.365604763615 -364.389921809019 -0.357280080152 -364.436019143385 -0.046097334366 -364.436157913856 -0.000138770471 -364.436176220600 -0.000018306744 -364.436179385835 -0.000003165235 -364.436245666565 -0.000066280730 -364.436245698204 -0.000000031639 -364.436245695879 0.000000002325 -364.436245753513 -0.000000057635 -364.436245757426 -0.000000003913 -364.436245757881 -0.000000000455 -364.436245757901 -0.000000000020 -364.436245757900 0.000000000000 -364.436245758 17 3.628620724744e+02 -1.687464024355e+03 5.394999400681e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18343193. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57927181e+00 -1.17875762e-01 3.56005519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.082727556 -0.000129705 -0.029284268 0.007924915 -0.001102872 -0.006029027 0.001095304 0.006344300 -0.004772065 -0.001698008 -0.001592569 0.004009858 -0.000361770 0.004317884 0.010290270 0.001287742 -0.009505149 0.002657326 -0.010663171 0.008226040 -0.007450339 -0.001111586 -0.012878895 -0.009357709 0.071907050 0.000378872 0.028622266 -0.002734029 0.003755288 0.000193498 0.001731709 -0.004507635 -0.000975461 0.004882610 0.002811554 0.000462787 -0.006911771 -0.003306617 -0.000821403 -0.001622121 -0.001325145 -0.007399398 0.000907503 -0.000462567 0.002371865 -0.002308750 0.000295624 -0.001964365 0.006827996 0.010986920 0.010285463 0.013573934 -0.002305326 0.009160703 0.082727556 0.016860932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -364.440869144958 -364.442223550746 -0.001354405787 -364.442242198471 -0.000018647726 -364.442244644785 -0.000002446313 -364.442244841016 -0.000000196231 -364.442249272362 -0.000004431346 -364.442271627102 -0.000022354740 -364.442271690463 -0.000000063361 -364.442271660867 0.000000029596 -364.442271703417 -0.000000042550 -364.442271705235 -0.000000001817 -364.442271705502 -0.000000000268 -364.442271705521 -0.000000000018 -364.442271705524 -0.000000000003 -364.442271706 14 3.624649063865e+02 -1.679615804543e+03 5.358096922171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18342455. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -14.009227 -9.952614 -9.943914 -9.929575 -9.922718 -9.918259 -9.912316 -9.911575 -9.906709 -0.835869 -0.817787 -0.707351 -0.670347 -0.646217 -0.568964 -0.520791 -0.484675 -0.478358 -0.455800 -0.439602 -0.377438 -0.369955 -0.342261 -0.335828 -0.328929 -0.323446 -0.312158 -0.300637 -0.287733 -0.281241 -0.280559 -0.223998 -0.041383 -0.011414 -0.008112 0.077625 0.084569 0.099503 0.108865 0.111756 0.116437 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.16043 0.82964 0.95191 0.75041 1.03808 0.82621 0.84724 0.16787 0.22946 0.21883 1.17441 0.81408 0.72990 0.62566 0.85603 0.89946 0.83767 0.07761 0.19941 0.04619 1.17438 0.81414 0.72815 0.59994 0.85553 0.90071 0.84714 0.04966 0.16500 0.07188 1.17436 0.81413 0.72857 0.64496 0.91409 0.84047 0.88548 0.28010 0.12328 0.10665 1.17436 0.81406 0.72882 0.59507 0.81833 0.87664 0.92313 0.02811 0.05135 0.13416 1.17437 0.81418 0.72735 0.65324 0.86289 0.85369 0.91524 0.14544 0.12322 0.21452 1.17447 0.81411 0.75453 0.51479 0.83635 0.92106 0.81848 0.07221 0.10242 0.20987 1.17449 0.81411 0.75659 0.51840 0.87667 0.88500 0.80683 0.16124 0.02508 0.19898 1.17468 0.81370 0.78989 0.33423 0.93381 0.77398 0.79029 0.12836 0.23486 0.22418 0.51688 0.21678 0.51760 0.23447 0.51357 0.23192 0.51445 0.24584 0.51023 0.21317 0.51503 0.25171 0.51329 0.23480 0.51282 0.24077 0.51312 0.24267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C H H H H H H H H H -0.020068 -0.260427 -0.206528 -0.512089 -0.144021 -0.484136 -0.218271 -0.217384 -0.197985 0.266339 0.247931 0.254518 0.239710 0.276606 0.233262 0.251912 0.246412 0.244215 0.00000 1.59129575e+00 -1.40559302e-01 3.90952262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0447 -0.3573 0.9937 4.1802 -68.7344 -49.9932 -51.4679 -0.5637 -0.8625 0.9062 -12.0026 6.7386 5.2639 -0.5637 -0.8625 0.9062 55.8607 3.7586 2.6892 -0.8118 -4.5623 11.0821 -1.9425 1.2277 1.9453 0.9562 -1140.8105 -276.0053 -220.8056 -5.0770 -4.9630 2.4731 5.4900 -6.5331 -0.7360 -199.7537 -191.3853 -82.2519 4.5576 3.9406 1.1394 0 -364.4422717 2.24E-9 2.119E-4 -8.9236145,5.0100084,3.9136061,-0.419132,-0.6412747,0.6737267 C01 [X(C8H9N1)] 1.5912957 -0.1405593 0.3909523 @ 0.000955279 0.000066796 0.000352868 0.000025736 0.000048380 0.000268671 0.000207100 -0.000107516 0.000050659 0.000143149 0.000040667 0.000002207 -0.000256378 -0.000236600 0.000108442 -0.000349782 0.000298110 -0.000080164 0.000109487 0.000046854 -0.000175242 -0.000146582 0.000105093 0.000184174 -0.000732572 -0.000145647 -0.000302063 0.000023718 -0.000072782 -0.000033075 -0.000085510 0.000042964 -0.000021759 -0.000015028 -0.000059995 -0.000157113 0.000033570 0.000016557 -0.000151728 0.000063938 0.000001483 0.000029479 0.000027192 -0.000022400 -0.000001603 -0.000026847 -0.000087003 0.000108544 0.000027595 0.000036269 -0.000113642 -0.000004067 0.000028772 -0.000068655 110.09230000000001 AuxInfo=1/0/N:8,7,4,6,9,3,2,5,1/CRV:1.3,2.3,5.2,9.1/rA:18N1CCCCCC3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s1s5;s2;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000253307 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:8,7,4,6,9,3,2,5,1/CRV:1.3,2.3,5.2,9.1/rA:18N1CCCCCC3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s1s5;s2;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12095.inp" -scrdir="/scratch/" chk=000253307-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 000253307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 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 (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| 0.000953 0.000210 0.007354 0.002111 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.140281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 416.8989287463 108 252 108 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,7,4,6,9,3,2,5,1/CRV:1.3,2.3,5.2,9.1/rA:18N1CCCCCC3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s1s5;s2;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.582866 0.000000 4.600570 2.279350 0.000000 4.009135 1.558142 1.561307 0.000000 2.666439 1.600543 2.471168 2.423551 0.000000 3.590195 2.484088 1.578413 2.411734 1.584973 0.000000 4.947339 1.532805 2.339065 2.383604 2.487212 2.898496 0.000000 5.429701 2.335936 1.534239 2.381928 2.884554 2.491571 1.365409 0.000000 1.195241 2.548489 3.559194 3.125922 1.471240 2.544038 3.812952 4.272068 0.000000 3.545076 1.099086 3.337733 2.289051 2.274306 3.471937 2.255209 3.320775 2.743312 0.000000 5.348791 3.335129 1.099959 2.285739 3.466003 2.257568 3.318599 2.250843 4.407086 4.353428 0.000000 4.952215 2.223616 2.232533 1.102046 3.438886 3.427959 2.690658 2.690357 4.137294 2.692249 2.689826 0.000000 3.454075 2.240222 2.244519 1.104780 2.665327 2.649482 3.391882 3.391679 2.834960 2.723544 2.728286 1.808858 0.000000 3.189302 2.235896 3.209344 3.374628 1.104485 2.238641 2.637103 3.185683 2.095571 2.746576 4.214327 4.301612 3.749548 0.000000 4.307633 3.263596 2.245433 3.391177 2.238263 1.101898 3.268414 2.709555 3.271755 4.259285 2.742971 4.327676 3.740121 2.394767 0.000000 3.332440 3.219559 2.220925 2.821186 2.230998 1.103422 3.905924 3.466112 2.567029 4.087197 2.534230 3.848328 2.623553 3.003415 1.789159 0.000000 5.604244 2.335293 3.409282 3.405466 3.233012 3.849521 1.093062 2.210328 4.502990 2.682751 4.351272 3.573588 4.393895 3.062490 4.056358 4.892497 0.000000 6.430461 3.406186 2.338577 3.403882 3.833613 3.241757 2.207863 1.093405 5.258581 4.352811 2.680559 3.572078 4.395264 3.964755 3.143011 4.190833 2.698792 0.000000 C8H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,7,4,6,9,3,2,5,1/CRV:1.3,2.3,5.2,9.1/rA:18N1CCCCCC3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s1s5;s2;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 3.6766423 1.2995497 1.2231860 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= 2628 NPrTT= 13419 LenC2= 2582 LenP2D= 9822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.09D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -364.306874725041 -364.318591219667 -0.011716494627 -364.391795113102 -0.073203893435 -364.092148806045 0.299646307057 -364.411455194070 -0.319306388025 -364.442231212103 -0.030776018033 -364.442254780209 -0.000023568106 -364.442271322444 -0.000016542235 -364.442274005045 -0.000002682601 -364.442287753860 -0.000013748815 -364.442287810229 -0.000000056368 -364.442287779951 0.000000030278 -364.442287833179 -0.000000053228 -364.442287839093 -0.000000005914 -364.442287839427 -0.000000000334 -364.442287839449 -0.000000000023 -364.442287839448 0.000000000001 -364.442287839 17 3.624648396429e+02 -1.679615720445e+03 5.358096642164e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18342635. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18340844. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.27D-15 1.75D-09 XBig12= 1.35D+02 5.64D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.27D-15 1.75D-09 XBig12= 1.10D+02 3.42D+00. 54 vectors produced by pass 2 Test12= 4.27D-15 1.75D-09 XBig12= 6.68D-01 1.00D-01. 54 vectors produced by pass 3 Test12= 4.27D-15 1.75D-09 XBig12= 4.44D-04 2.30D-03. 29 vectors produced by pass 4 Test12= 4.27D-15 1.75D-09 XBig12= 6.49D-08 5.39D-05. 3 vectors produced by pass 5 Test12= 4.27D-15 1.75D-09 XBig12= 5.10D-12 2.62D-07. 1 vectors produced by pass 6 Test12= 4.27D-15 1.75D-09 XBig12= 1.04D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 249 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.255 2.065 74.566 -5.539 1.060 64.975 179.660 11.891 138.591 -18.536 4.086 107.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.800S 2018-02-15T06:02:51.000+01:00 -14.00923 -9.95262 -9.94392 -9.92957 -9.92272 -9.91826 -9.91232 -9.91158 -9.90671 -0.83587 -0.81779 -0.70735 -0.67035 -0.64622 -0.56896 -0.52079 -0.48468 -0.47836 -0.45580 -0.43960 -0.37744 -0.36996 -0.34226 -0.33583 -0.32893 -0.32345 -0.31216 -0.30064 -0.28773 -0.28124 -0.28056 -0.22400 -0.04138 -0.01141 -0.00811 0.07762 0.08457 0.09950 0.10886 0.11176 0.11644 0.12548 0.13096 0.13950 0.16004 0.16468 0.17824 0.19315 0.20226 0.21251 0.22321 0.24197 0.27086 0.27510 0.28023 0.29376 0.30848 0.31712 0.32550 0.33732 0.34903 0.36851 0.38868 0.39509 0.40610 0.41347 0.42295 0.43858 0.44292 0.46930 0.49422 0.50615 0.52801 0.53901 0.56234 0.57916 0.61676 0.63810 0.64963 0.67658 0.71166 0.82233 0.90729 0.91841 0.94527 0.97482 1.00346 1.02187 1.04747 1.13432 1.14569 1.17060 1.17433 1.21584 1.23863 1.31149 1.32195 1.34212 1.46475 22.38301 22.49985 22.55453 22.58160 22.62824 22.64431 22.65528 22.68939 31.49116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C H H H H H H H H H -0.020067 -0.260402 -0.206536 -0.512135 -0.144044 -0.484149 -0.218271 -0.217362 -0.197977 0.266340 0.247939 0.254531 0.239719 0.276609 0.233268 0.251917 0.246412 0.244207 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.020067 0.005937 0.041402 -0.017885 0.132565 0.001037 0.028141 0.026845 -0.197977 0.00000 1.59484213e+00 1.26956363e-01 -3.80998509e-01 1.00255314e+02 2.06496712e+00 7.45663529e+01 -5.53913138e+00 1.06033181e+00 6.49748168e+01 -20.5149 0.0001 0.0003 0.0008 13.2004 16.2033 106.3945 152.9755 280.8260 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 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 106.2177 152.9632 280.8151 352.3659 430.1426 459.3097 517.7694 549.9321 665.0844 712.4035 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