Gaussian 09 GINC-KIMIK2027 CBGUSER 000140864 EM64L-G09RevD.01 15-Jul-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 100.0776 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13004.inp" -scrdir="/scratch/" chk=000140864.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 000140864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4537 1.4602 1.4609 1.4602 1.4608 1.5192 1.0964 1.0951 1.5193 1.0957 1.0957 1.0954 1.0945 1.0959 1.0956 1.0948 1.0954 1.0939 1.0958 1.0979 1.0959 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 7 1 1 1 5 5 9 1 1 1 6 6 11 3 3 3 13 13 14 4 4 4 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 109.3615 114.8449 111.8301 109.3643 114.8413 111.8269 111.1867 113.3224 111.7218 106.767 105.812 107.6114 111.1836 113.3235 109.9678 110.0863 105.4183 106.4567 111.6605 112.5148 109.6207 108.9045 107.3025 106.5824 111.4041 112.2142 109.8405 108.4638 107.5004 107.2189 114.1035 114.152 108.3583 109.1443 104.5444 105.7531 109.6419 113.7269 110.6774 107.3527 106.6155 108.5324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 7 8 5 9 10 5 9 10 6 11 12 6 11 12 19 20 21 19 20 21 22 23 24 22 23 24 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 60.0007 -66.6535 -66.6582 166.6876 171.6436 -68.0892 53.6748 -60.0025 60.2647 -177.9713 -54.6205 70.0038 -170.9912 179.9966 -55.379 63.626 53.1161 -73.3506 169.114 -178.5349 54.9984 -62.537 -166.9514 72.8638 -49.6144 67.6675 -52.5173 -174.9955 -49.7505 73.0692 -168.5222 -173.8228 -51.0032 67.4054 71.7369 -165.4435 -47.0349 -54.1703 67.6675 -173.17 179.4004 -58.7618 60.4006 64.9598 -173.2024 -54.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15792 LenC2= 3197 LenP2D= 11472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.18D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00365 0.00626 0.00820 0.00896 0.00924 0.01499 0.02248 0.02901 0.04319 0.04724 0.05512 0.05580 0.05649 0.05684 0.05722 0.05812 0.06950 0.07094 0.07658 0.07714 0.09026 0.09461 0.12810 0.12861 0.15543 0.15709 0.15900 0.16000 0.16000 0.16000 0.16003 0.16008 0.16054 0.16087 0.16127 0.16503 0.18235 0.19800 0.20608 0.21521 0.23240 0.24457 0.30579 0.31220 0.32059 0.33111 0.33994 0.34118 0.34139 0.34146 0.34156 0.34185 0.34188 0.34202 0.34238 0.34249 0.34258 0.34275 0.34373 0.34403 0.34797 0.36875 0.37194 0.40650 0.42674 RFO step: Lambda=-7.01592234D-07. 1 2 3 0.00195275 0.00000268 0.00000000 0.00000248 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.75518 2.82981 2.80871 2.80483 2.78334 2.91173 2.11302 2.09122 2.90381 2.11499 2.08953 2.08620 2.08790 2.09052 2.08694 2.08465 2.09076 2.08693 2.11134 2.08846 2.09039 2.11500 2.08106 2.00480 1.92854 1.99049 2.02392 1.94314 1.98068 1.95687 1.95845 1.87141 1.91394 1.89309 1.86624 1.95373 1.94877 1.86727 1.91570 1.91589 1.85936 1.92179 1.95538 1.92648 1.88414 1.89803 1.87632 1.92697 1.91369 1.93388 1.89073 1.89741 1.90039 1.91552 1.99441 1.89657 1.89166 1.88079 1.88154 1.90184 1.99160 1.89492 1.87960 1.90392 1.89056 0.84188 -1.45776 -1.44011 2.54345 2.70969 -1.41042 0.63370 -1.32189 0.84119 2.88531 -1.14753 1.00819 3.03620 2.84618 -1.28130 0.74671 0.87970 -1.24911 2.93234 -3.12150 1.03288 -1.06887 -2.94033 1.24164 -0.86861 1.02140 -1.07981 3.09312 -0.96277 1.13430 -3.05852 3.13268 -1.05343 1.03694 1.10040 -3.08572 -0.99535 -1.08502 0.99687 3.09504 3.02395 -1.17735 0.92082 0.98586 3.06774 -1.11727 0.00007 -0.00023 0.00004 0.00005 0.00025 -0.00017 -0.00001 0.00003 -0.00015 0.00005 0.00007 -0.00003 -0.00001 -0.00005 0.00004 -0.00006 -0.00009 0.00000 -0.00004 -0.00010 -0.00001 0.00000 -0.00007 -0.00009 0.00007 0.00001 -0.00013 0.00002 0.00012 -0.00007 0.00000 0.00000 0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 0.00003 0.00004 0.00005 -0.00001 -0.00001 -0.00010 0.00000 0.00004 0.00009 -0.00004 -0.00005 -0.00010 0.00003 0.00009 0.00008 0.00005 -0.00005 -0.00006 -0.00001 0.00005 0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00007 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00005 -0.00016 -0.00007 0.00005 0.00007 0.00002 0.00007 0.00003 -0.00003 0.00012 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00004 -0.00004 -0.00034 -0.00025 0.00014 -0.00023 -0.00010 0.00004 0.00017 0.00012 -0.00035 0.00009 -0.00005 -0.00002 0.00016 -0.00006 -0.00002 -0.00001 -0.00009 0.00001 -0.00002 -0.00001 -0.00008 0.00003 0.00004 0.00004 -0.00008 0.00002 -0.00010 -0.00006 0.00006 0.00017 -0.00017 -0.00010 -0.00006 0.00004 0.00018 0.00013 0.00004 -0.00003 -0.00016 0.00001 0.00010 0.00004 0.00012 0.00039 0.00047 0.00073 -0.00002 0.00032 0.00016 -0.00058 -0.00023 -0.00040 0.00023 0.00029 0.00026 0.00082 0.00088 0.00085 -0.00005 0.00009 0.00003 -0.00039 -0.00025 -0.00031 0.00039 0.00036 0.00044 0.00079 0.00076 0.00084 0.00012 0.00014 0.00013 -0.00023 -0.00022 -0.00023 -0.00024 -0.00022 -0.00023 0.00072 0.00061 0.00077 0.00069 0.00058 0.00074 0.00073 0.00063 0.00079 0.00068 -0.00068 -0.00017 0.00029 0.00055 -0.00036 -0.00001 0.00006 -0.00027 0.00007 0.00022 -0.00008 0.00002 -0.00009 0.00006 -0.00010 -0.00018 -0.00003 -0.00009 -0.00020 -0.00002 -0.00002 -0.00013 0.00008 0.00034 0.00006 -0.00042 0.00025 0.00024 -0.00046 -0.00011 0.00034 -0.00007 0.00034 0.00002 0.00007 -0.00018 0.00030 -0.00007 -0.00005 -0.00008 -0.00009 -0.00028 -0.00014 -0.00006 0.00028 0.00031 -0.00017 0.00004 -0.00041 -0.00005 0.00007 0.00053 -0.00010 -0.00019 -0.00047 0.00013 0.00037 0.00030 0.00026 -0.00022 -0.00022 -0.00009 0.00029 0.00000 0.00124 0.00104 0.00076 0.00057 -0.00123 -0.00176 -0.00159 -0.00060 -0.00114 -0.00096 -0.00121 -0.00137 -0.00138 -0.00169 -0.00185 -0.00186 -0.00057 -0.00052 -0.00045 -0.00038 -0.00033 -0.00026 0.00107 0.00115 0.00145 0.00121 0.00129 0.00159 -0.00388 -0.00421 -0.00409 -0.00335 -0.00367 -0.00355 -0.00352 -0.00385 -0.00373 0.00063 0.00049 0.00092 0.00086 0.00072 0.00115 0.00102 0.00088 0.00131 0.00063 -0.00084 -0.00023 0.00034 0.00062 -0.00035 0.00006 0.00009 -0.00030 0.00019 0.00020 -0.00008 -0.00001 -0.00012 0.00007 -0.00014 -0.00018 -0.00003 -0.00009 -0.00023 0.00000 0.00002 -0.00017 -0.00026 0.00009 0.00020 -0.00065 0.00014 0.00028 -0.00029 0.00001 -0.00001 0.00002 0.00029 0.00000 0.00023 -0.00023 0.00028 -0.00008 -0.00014 -0.00007 -0.00011 -0.00029 -0.00021 -0.00004 0.00033 0.00035 -0.00025 0.00006 -0.00051 -0.00011 0.00012 0.00070 -0.00028 -0.00028 -0.00053 0.00017 0.00055 0.00044 0.00031 -0.00025 -0.00038 -0.00008 0.00039 0.00005 0.00136 0.00143 0.00123 0.00130 -0.00125 -0.00144 -0.00144 -0.00118 -0.00137 -0.00136 -0.00097 -0.00108 -0.00112 -0.00087 -0.00097 -0.00101 -0.00062 -0.00043 -0.00042 -0.00077 -0.00058 -0.00057 0.00146 0.00151 0.00189 0.00200 0.00205 0.00243 -0.00376 -0.00407 -0.00396 -0.00358 -0.00389 -0.00378 -0.00376 -0.00407 -0.00396 0.00135 0.00110 0.00169 0.00155 0.00130 0.00189 0.00175 0.00151 0.00209 2.75581 2.82897 2.80848 2.80517 2.78396 2.91138 2.11308 2.09131 2.90351 2.11519 2.08973 2.08613 2.08788 2.09040 2.08701 2.08450 2.09059 2.08690 2.11125 2.08823 2.09039 2.11501 2.08088 2.00454 1.92863 1.99069 2.02327 1.94328 1.98096 1.95658 1.95846 1.87140 1.91396 1.89338 1.86624 1.95395 1.94854 1.86755 1.91562 1.91575 1.85929 1.92168 1.95509 1.92626 1.88410 1.89836 1.87667 1.92672 1.91376 1.93337 1.89063 1.89753 1.90109 1.91525 1.99413 1.89604 1.89183 1.88134 1.88197 1.90214 1.99135 1.89455 1.87952 1.90431 1.89061 0.84324 -1.45632 -1.43888 2.54475 2.70843 -1.41186 0.63227 -1.32307 0.83982 2.88395 -1.14850 1.00710 3.03507 2.84531 -1.28227 0.74570 0.87908 -1.24954 2.93191 -3.12227 1.03229 -1.06944 -2.93887 1.24315 -0.86672 1.02340 -1.07777 3.09555 -0.96654 1.13023 -3.06248 3.12910 -1.05732 1.03316 1.09664 -3.08979 -0.99931 -1.08367 0.99797 3.09673 3.02549 -1.17605 0.92271 0.98761 3.06925 -1.11518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000058 0.009121 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.387467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.458 1.4975 1.4863 1.4843 1.4729 1.5408 1.1182 1.1066 1.5366 1.1192 1.1057 1.104 1.1049 1.1063 1.1044 1.1031 1.1064 1.1044 1.1173 1.1052 1.1062 1.1192 1.1012 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001 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 A38 A39 A40 A41 A42 2 2 3 1 1 7 1 1 1 5 5 9 1 1 1 6 6 11 3 3 3 13 13 14 4 4 4 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.8666 110.4972 114.0466 115.962 111.3335 113.4845 112.1202 112.211 107.224 109.6607 108.466 106.9276 111.9403 111.6562 106.9867 109.7614 109.7722 106.5335 110.1105 112.0349 110.379 107.9532 108.7491 107.5052 110.4072 109.6466 110.8034 108.3309 108.7135 108.8842 109.7513 114.2712 108.6653 108.3842 107.7613 107.804 108.9672 114.1105 108.5711 107.693 109.0867 108.321 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 7 8 5 9 10 5 9 10 6 11 12 6 11 12 19 20 21 19 20 21 22 23 24 22 23 24 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 48.236 -83.5233 -82.512 145.7287 155.2535 -80.811 36.3085 -75.7388 48.1966 165.3162 -65.7484 57.7648 173.9612 163.074 -73.4129 42.7836 50.4032 -71.5685 168.0105 -178.8488 59.1795 -61.2416 -168.4685 71.1406 -49.7676 58.5221 -61.8688 177.223 -55.1628 64.9904 -175.2401 179.4894 -60.3573 59.4121 63.0481 -176.7986 -57.0292 -62.167 57.1162 177.3326 173.2594 -67.4573 52.7591 56.4854 175.7686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453659 0.000000 1.460198 2.377545 0.000000 1.460863 2.455964 2.419244 0.000000 2.458405 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1.536630 4.383356 0.000000 2.494678 1.484255 2.950440 3.184689 4.475060 3.990798 0.000000 2.420233 1.472880 3.192244 3.646757 4.282735 3.957025 2.472800 0.000000 2.181428 2.966722 1.118163 2.724039 2.187177 4.225235 2.915242 3.932332 0.000000 2.109130 2.560983 1.106628 3.412325 2.163078 4.611918 2.883567 2.820454 1.787590 0.000000 2.165528 2.690552 2.904766 1.119207 3.819196 2.185590 2.917364 4.118355 2.698069 3.772714 0.000000 2.095714 3.352238 2.592262 1.105729 2.737315 2.175641 4.084468 4.459126 2.766209 3.654458 1.783146 0.000000 2.743669 3.946076 2.182339 3.558354 1.103971 4.457713 4.889743 4.099685 3.104980 2.519347 4.406265 3.198681 0.000000 2.849292 4.273540 2.207315 2.963972 1.104868 4.118637 4.957525 4.975546 2.554798 3.100691 3.587076 2.176657 1.786458 0.000000 3.473738 4.620465 2.187478 4.173893 1.106255 5.456545 5.073949 5.017209 2.524526 2.484985 4.661152 3.693580 1.796566 1.783208 0.000000 2.788427 3.430905 4.070444 2.182727 4.306771 1.104362 4.675970 4.068316 4.675508 4.787487 3.104297 2.497041 4.125811 4.050793 5.411631 0.000000 2.736874 2.633079 4.201649 2.172103 5.008826 1.103147 3.594754 3.504248 4.593857 4.774325 2.564227 3.086078 5.040501 4.935317 6.061916 1.789652 0.000000 3.463217 3.956897 4.670218 2.189277 5.119567 1.106383 4.761054 5.022253 4.878365 5.536217 2.487446 2.552656 5.288623 4.656172 6.159016 1.796587 1.797517 0.000000 2.700085 2.128490 3.117504 2.884676 4.582635 3.800769 1.104355 3.418756 2.758296 3.371411 2.255857 3.729990 5.173967 4.848021 5.183682 4.663538 3.541511 4.359583 0.000000 2.928661 2.194228 2.826020 3.856211 4.338380 4.877160 1.117274 2.802786 2.694209 2.447784 3.625900 4.577134 4.816170 4.982702 4.711616 5.470452 4.601260 5.680467 1.801719 0.000000 3.410482 2.115265 4.018028 4.014564 5.528870 4.522052 1.105163 2.727686 4.015734 3.843750 3.704722 5.008097 5.855486 6.022544 6.138005 5.226863 3.879056 5.248645 1.784828 1.795767 0.000000 3.362407 2.110010 4.193104 4.411546 5.368966 4.522352 2.708428 1.106186 4.803999 3.776732 4.733126 5.337063 5.204845 6.040754 6.080454 4.716799 3.828276 5.521325 3.707052 3.120458 2.493726 0.000000 2.836373 2.183754 3.069618 4.255747 4.085702 4.829597 2.818441 1.119207 3.827188 2.341777 4.708691 4.913860 3.896240 4.965594 4.610028 4.893028 4.516266 5.902270 3.825057 2.689259 3.181746 1.796887 0.000000 2.577621 2.101257 3.510435 3.692029 4.270751 3.718142 3.407985 1.101249 4.424079 3.294366 4.407045 4.396811 3.841158 4.888347 5.106377 3.539229 3.354277 4.812737 4.220012 3.814238 3.703638 1.798078 1.800066 0.000000 1.9441064 1.6620227 1.1779452 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= 111 112 112 112 112 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3240 NPrTT= 15792 LenC2= 3195 LenP2D= 11389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.05D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -346.958773771711 -347.036795281060 -0.078021509349 -347.179976673455 -0.143181392395 -347.179681125772 0.000295547683 -347.180809902670 -0.001128776898 -347.180833251876 -0.000023349206 -347.180836195325 -0.000002943448 -347.180764041215 0.000072154109 -347.180764354665 -0.000000313450 -347.180764329434 0.000000025230 -347.180764400427 -0.000000070993 -347.180764400614 -0.000000000187 -347.180764400659 -0.000000000044 -347.180764400661 -0.000000000003 -347.180764401 14 3.458770777836e+02 -1.671365791421e+03 5.459966664716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21071114. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37584402e-02 3.89760955e-01 4.89794372e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001584711 0.020282667 -0.017686843 -0.000304641 -0.021916306 0.009582589 -0.023750382 0.008634191 -0.004555193 0.006348629 -0.014528895 -0.015595821 -0.011166357 0.005386135 0.000263443 0.004330054 -0.010376537 0.002455731 0.029358542 -0.002519325 0.009216901 -0.001129123 -0.007564205 -0.010289104 0.003117914 0.001126284 0.012792966 0.008838436 0.001628044 -0.003287518 0.000378507 0.000115248 0.015330391 -0.005006568 0.008052693 -0.001812469 0.000252047 -0.002401449 -0.005809166 -0.003816771 -0.004527361 0.001887362 -0.003135093 0.006387518 0.001754648 0.000783515 0.002725806 -0.004872303 0.005954119 0.001345891 -0.000487868 -0.004401801 -0.006459214 0.002595061 -0.007415200 -0.004415675 -0.001047973 -0.004047238 0.010184424 0.006091762 0.007222478 -0.000194956 -0.000076440 0.005910158 -0.002892215 0.002745176 -0.001992289 0.013739420 0.004057189 -0.004744226 -0.001812183 -0.003252518 0.029358542 0.008581150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -347.196682113733 -347.196745568728 -0.000063454996 -347.196745189343 0.000000379386 -347.196769339282 -0.000024149940 -347.196769441168 -0.000000101885 -347.196769477235 -0.000000036067 -347.196769504926 -0.000000027691 -347.196769505241 -0.000000000316 -347.196769505281 -0.000000000040 -347.196769505282 -0.000000000001 -347.196769505 10 3.453282867619e+02 -1.652791971619e+03 5.371171808599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21069386. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 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 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 -14.003065 -13.999919 -9.913346 -9.907416 -9.906742 -9.901275 -9.879989 -9.865105 -0.880231 -0.752576 -0.678647 -0.636423 -0.631364 -0.560826 -0.550716 -0.488545 -0.438699 -0.417010 -0.403580 -0.388411 -0.381092 -0.368367 -0.345567 -0.340321 -0.328612 -0.321651 -0.317330 -0.310450 -0.299969 -0.292093 -0.280377 -0.164133 -0.155840 0.079088 0.088011 0.095178 0.102455 0.107531 0.119741 0.125889 0.135987 0.142466 0.150880 0.167871 0.172236 0.173706 0.182040 0.189498 0.194377 0.196740 0.199971 0.205744 0.212335 0.220756 0.226263 0.238435 0.259486 0.265268 0.283127 0.305632 0.310528 0.316457 0.330303 0.339266 0.351030 0.364685 0.380579 0.398002 0.409665 0.428875 0.440765 0.462007 0.504661 0.522259 0.612422 0.657692 0.719118 0.749736 0.758747 0.829347 0.856834 0.890780 0.910578 0.927264 0.953107 0.972227 0.989669 1.011947 1.047272 1.076546 1.089230 1.101821 1.108981 1.125843 1.130309 1.143083 1.165801 1.193801 1.210553 1.283984 1.323287 1.371829 1.455469 1.488614 22.496384 22.557616 22.575003 22.602884 22.649539 22.664012 31.499403 31.532265 22.050780 22.050304 15.958932 15.958848 15.957636 15.957697 15.957016 15.957071 1.830476 1.727629 1.401092 1.486394 1.427352 1.482966 1.382356 1.475053 1.204138 1.103326 1.211241 1.000751 1.016662 1.069369 1.086555 1.035184 1.197280 1.171485 1.178578 1.199955 1.217319 1.191751 1.173216 1.746712 1.799017 1.065316 1.704850 1.294183 1.234910 1.418322 1.138556 1.330295 1.310968 1.014933 0.917784 1.188685 0.961219 1.229596 1.029578 1.263182 1.032288 1.143150 1.100018 1.078910 1.247472 1.249687 1.376549 1.413963 1.290155 1.563981 1.463140 1.491698 1.494436 1.236017 1.185304 1.596183 1.759825 2.527823 2.198732 1.943377 2.378897 2.348890 2.107339 2.235842 1.956590 1.874255 2.146143 2.190565 2.318033 2.348953 2.327593 2.373532 2.578897 2.948911 3.087578 3.060697 3.001165 2.985705 2.822948 2.646914 2.609365 2.553838 2.652267 2.566259 2.633210 2.544477 2.584476 2.581725 2.618424 2.631088 2.637250 2.599342 2.907071 2.836885 3.934263 3.983496 57.400340 57.401614 57.401872 57.399299 57.380562 57.381646 80.085490 80.056523 3.453282867619D+02 PT700.800S 2017-07-15T01:20:02.000+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 22 23 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.039163 -0.045299 -0.322237 -0.344717 -0.734354 -0.694638 -0.671967 -0.635122 0.188944 0.219364 0.174207 0.233075 0.232618 0.222471 0.212278 0.227720 0.236805 0.196738 0.240684 0.207179 0.229287 0.229016 0.187243 0.249870 0.00000 -9.90127 -9.87999 -9.86511 -0.88023 -0.75258 -0.67865 -0.63642 -0.63136 -0.56083 -0.55072 -0.48854 -0.43870 -0.41701 -0.40358 -0.38841 -0.38109 -0.36837 -0.34557 -0.34032 -0.32861 -0.32165 -0.31733 -0.31045 -0.29997 -0.29209 -0.28038 -0.16413 -0.15584 0.07909 0.08801 0.09518 0.10246 0.10753 0.11974 0.12589 0.13599 0.14247 0.15088 0.16787 0.17224 0.17371 0.18204 0.18950 0.19438 0.19674 0.19997 0.20574 0.21234 0.22076 0.22626 0.23843 0.25949 0.26527 0.28313 0.30563 0.31053 0.31646 0.33030 0.33927 0.35103 0.36468 0.38058 0.39800 0.40967 0.42888 0.44077 0.46201 0.50466 0.52226 0.61242 0.65769 0.71912 0.74974 0.75875 0.82935 0.85683 0.89078 0.91058 0.92726 0.95311 0.97223 0.98967 1.01195 1.04727 1.07655 1.08923 1.10182 1.10898 1.12584 1.13031 1.14308 1.16580 1.19380 1.21055 1.28398 1.32329 1.37183 1.45547 1.48861 22.49638 22.55762 22.57500 22.60288 22.64954 22.66401 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-0.53573 -0.15362 -0.41838 0.51108 -0.04737 0.18105 -0.63432 -0.22712 -0.26679 -0.46490 0.17946 -0.09572 -0.34358 -0.29318 0.40999 -1.21928 -0.21703 0.28602 0.37704 1.03299 -0.20704 0.01419 -0.20047 -0.79261 0.45561 1.34817 -0.04479 -0.94325 -0.45423 1.19794 -0.31308 0.29159 -0.68400 -0.27141 0.22629 0.35048 0.04429 -0.06871 0.09178 -0.09385 0.06905 -0.02273 -0.00707 0.03938 0.00201 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15953 0.83076 0.84050 0.77787 0.81128 0.90824 1.23851 0.04115 0.05667 0.42299 1.15947 0.83087 0.84095 0.72742 0.84366 1.22017 0.90934 0.09515 0.39519 0.06430 1.17435 0.81426 0.73378 0.60963 0.87320 0.84833 0.90083 0.08478 0.11239 0.15472 1.17436 0.81421 0.73723 0.60339 0.91297 0.80447 0.90145 0.15329 0.03384 0.15980 1.17426 0.81432 0.72559 0.68341 0.87529 0.91499 0.91340 0.14792 0.22242 0.21244 1.17425 0.81434 0.72718 0.67528 0.92904 0.88024 0.89690 0.23138 0.15908 0.18861 1.17429 0.81436 0.73354 0.68210 0.92693 0.92828 0.82074 0.21691 0.20925 0.10970 1.17431 0.81433 0.73753 0.67033 0.91155 0.89009 0.86880 0.19193 0.17407 0.15906 0.51366 0.30118 0.51629 0.27801 0.51366 0.31268 0.51724 0.28277 0.50877 0.26166 0.51224 0.27779 0.50936 0.28477 0.51006 0.27541 0.50717 0.24974 0.51011 0.29572 0.51342 0.25934 0.51096 0.29557 0.51133 0.26424 0.51200 0.27671 0.51089 0.31023 0.51133 0.24194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.087503 -0.086528 -0.306277 -0.295027 -0.684044 -0.676295 -0.616092 -0.592009 0.185164 0.205699 0.173664 0.199992 0.229568 0.209967 0.205876 0.214536 0.243098 0.194169 0.227236 0.193478 0.224431 0.211287 0.178881 0.246728 0.00000 -2.41167022e-02 3.78032735e-01 4.08865522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0613 0.9609 1.0392 1.4167 -50.6981 -52.3489 -52.2396 1.4341 -0.1902 -0.5093 1.0641 -0.5867 -0.4774 1.4341 -0.1902 -0.5093 8.7803 1.3063 -11.8316 -1.9200 0.8128 -2.7383 3.2937 -1.1786 -2.3554 -0.6874 -726.6267 -630.9957 -273.6984 10.8413 -17.3788 6.1408 -22.8858 -15.7820 -23.2061 -232.7607 -172.6480 -156.0581 -6.7992 -7.1829 1.4605 0 -347.1967695 9.019E-9 8.061E-5 0.7911362,-0.4362128,-0.3549234,1.06623,-0.1414051,-0.3786803 C01 [X(C6H16N2)] -0.0241167 0.3780327 0.4088655 @ -0.000203126 0.000066672 0.000102788 0.000036761 0.000026532 0.000074907 -0.000032668 -0.000045119 -0.000142146 0.000010203 -0.000154695 -0.000131653 0.000014583 -0.000002209 0.000017691 0.000091384 -0.000080319 0.000153466 0.000090287 0.000000579 0.000264578 0.000174113 0.000041120 -0.000319104 0.000010355 -0.000018583 -0.000012744 0.000054442 0.000001819 -0.000000871 0.000039003 0.000026087 0.000049209 -0.000073414 -0.000022920 0.000011786 0.000034587 -0.000016074 0.000024426 0.000047669 -0.000027394 -0.000016424 0.000047928 -0.000043032 -0.000000060 0.000010895 0.000026597 -0.000032999 -0.000051395 0.000055093 -0.000017199 -0.000057400 0.000117956 -0.000000089 -0.000060865 0.000016620 -0.000025079 -0.000043509 -0.000034136 -0.000045778 -0.000101157 0.000006811 -0.000085578 -0.000000982 0.000039390 0.000015639 -0.000003469 -0.000005063 0.000026181 -0.000034225 0.000024269 0.000089053 100.0776 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000140864 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13554.inp" -scrdir="/scratch/" chk=000140864-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 000140864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000398 0.000112 0.118689 0.027780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.479749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 423.1497500331 112 256 112 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457979 0.000000 1.497470 2.490841 0.000000 1.486307 2.419176 2.503075 0.000000 2.520753 3.802247 1.540819 3.182042 0.000000 2.505406 2.984549 3.842326 1.536630 4.383356 0.000000 2.494679 1.484255 2.950439 3.184689 4.475060 3.990799 0.000000 2.420234 1.472880 3.192244 3.646757 4.282735 3.957026 2.472800 0.000000 2.181428 2.966721 1.118162 2.724039 2.187176 4.225235 2.915242 3.932331 0.000000 2.109130 2.560983 1.106627 3.412325 2.163078 4.611918 2.883567 2.820454 1.787589 0.000000 2.165528 2.690552 2.904766 1.119207 3.819196 2.185590 2.917364 4.118355 2.698070 3.772714 0.000000 2.095713 3.352238 2.592261 1.105729 2.737315 2.175642 4.084468 4.459126 2.766209 3.654457 1.783146 0.000000 2.743669 3.946076 2.182340 3.558354 1.103972 4.457713 4.889744 4.099684 3.104980 2.519347 4.406266 3.198681 0.000000 2.849292 4.273540 2.207316 2.963973 1.104868 4.118637 4.957525 4.975547 2.554798 3.100690 3.587076 2.176657 1.786459 0.000000 3.473737 4.620464 2.187478 4.173892 1.106255 5.456545 5.073949 5.017209 2.524526 2.484985 4.661152 3.693580 1.796566 1.783207 0.000000 2.788426 3.430905 4.070443 2.182727 4.306771 1.104362 4.675970 4.068316 4.675508 4.787487 3.104297 2.497042 4.125810 4.050793 5.411631 0.000000 2.736874 2.633078 4.201648 2.172103 5.008826 1.103148 3.594754 3.504248 4.593857 4.774325 2.564227 3.086079 5.040501 4.935318 6.061915 1.789652 0.000000 3.463217 3.956897 4.670217 2.189277 5.119566 1.106382 4.761053 5.022253 4.878365 5.536216 2.487445 2.552656 5.288622 4.656172 6.159015 1.796586 1.797517 0.000000 2.700085 2.128489 3.117504 2.884676 4.582635 3.800770 1.104354 3.418755 2.758296 3.371411 2.255858 3.729990 5.173967 4.848022 5.183682 4.663537 3.541511 4.359582 0.000000 2.928662 2.194228 2.826020 3.856211 4.338380 4.877161 1.117274 2.802786 2.694208 2.447784 3.625901 4.577134 4.816170 4.982702 4.711616 5.470451 4.601259 5.680467 1.801719 0.000000 3.410482 2.115265 4.018028 4.014564 5.528870 4.522053 1.105163 2.727686 4.015733 3.843751 3.704723 5.008097 5.855487 6.022544 6.138005 5.226863 3.879056 5.248645 1.784828 1.795767 0.000000 3.362407 2.110010 4.193103 4.411546 5.368965 4.522352 2.708428 1.106186 4.803998 3.776732 4.733126 5.337063 5.204845 6.040755 6.080453 4.716798 3.828275 5.521324 3.707052 3.120458 2.493726 0.000000 2.836374 2.183755 3.069618 4.255747 4.085702 4.829598 2.818441 1.119207 3.827187 2.341777 4.708691 4.913860 3.896240 4.965595 4.610028 4.893027 4.516265 5.902270 3.825056 2.689259 3.181746 1.796886 0.000000 2.577621 2.101257 3.510434 3.692028 4.270751 3.718141 3.407984 1.101248 4.424078 3.294366 4.407044 4.396811 3.841158 4.888347 5.106376 3.539229 3.354276 4.812736 4.220011 3.814238 3.703638 1.798078 1.800066 0.000000 C6H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9441063 1.6620229 1.1779454 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= 3240 NPrTT= 15792 LenC2= 3195 LenP2D= 11389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.05D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -346.985420289627 -347.058671427853 -0.073251138227 -347.196286769146 -0.137615341292 -347.196335039398 -0.000048270252 -347.196625549132 -0.000290509734 -347.196675677586 -0.000050128453 -347.196678172969 -0.000002495383 -347.196757932031 -0.000079759062 -347.196758021142 -0.000000089111 -347.196758022745 -0.000000001602 -347.196758044548 -0.000000021803 -347.196758044676 -0.000000000128 -347.196758044692 -0.000000000016 -347.196758044697 -0.000000000005 -347.196758045 14 3.453283848024e+02 -1.652792240916e+03 5.371173480358e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21069578. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21073193. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.48D-15 1.33D-09 XBig12= 7.36D+01 1.77D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 5.06D+00 4.55D-01. 72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 9.27D-03 1.16D-02. 72 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 1.27D-06 1.39D-04. 25 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 3.38D-11 5.92D-07. 3 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 8.03D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 316 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.052 -0.709 83.288 0.085 -0.192 73.486 131.360 -2.307 122.878 0.983 -1.219 116.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT609.200S 2017-07-15T01:22:42.000+02:00 -14.00307 -13.99989 -9.91334 -9.90740 -9.90675 -9.90127 -9.87999 -9.86510 -0.88022 -0.75257 -0.67865 -0.63642 -0.63136 -0.56082 -0.55071 -0.48854 -0.43870 -0.41701 -0.40358 -0.38841 -0.38109 -0.36836 -0.34557 -0.34032 -0.32861 -0.32165 -0.31733 -0.31045 -0.29997 -0.29209 -0.28037 -0.16412 -0.15584 0.07910 0.08802 0.09518 0.10246 0.10754 0.11974 0.12589 0.13599 0.14247 0.15089 0.16788 0.17224 0.17370 0.18204 0.18950 0.19438 0.19675 0.19998 0.20575 0.21234 0.22076 0.22627 0.23844 0.25951 0.26527 0.28316 0.30563 0.31052 0.31645 0.33033 0.33927 0.35103 0.36469 0.38058 0.39801 0.40967 0.42887 0.44078 0.46201 0.50469 0.52226 0.61246 0.65771 0.71913 0.74974 0.75881 0.82936 0.85682 0.89079 0.91059 0.92727 0.95311 0.97223 0.98966 1.01196 1.04727 1.07655 1.08924 1.10181 1.10899 1.12585 1.13032 1.14309 1.16581 1.19381 1.21055 1.28398 1.32328 1.37184 1.45547 1.48869 22.49638 22.55762 22.57500 22.60288 22.64953 22.66402 31.49941 31.53229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.087356 -0.086656 -0.306191 -0.294974 -0.684245 -0.676368 -0.616027 -0.591920 0.185155 0.205674 0.173631 0.199962 0.229618 0.210004 0.205916 0.214550 0.243106 0.194179 0.227219 0.193480 0.224423 0.211254 0.178851 0.246715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.087356 -0.086656 0.084638 0.078619 -0.038707 -0.024533 0.029095 0.044900 0.00000 -2.93707836e-02 -4.20722522e-01 -3.64568222e-01 8.90518950e+01 -7.08622120e-01 8.32875344e+01 8.49532598e-02 -1.91653516e-01 7.34863827e+01 -13.0366 -2.4719 -0.0005 -0.0005 -0.0002 7.9421 69.8342 77.7305 115.5876 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 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