Gaussian 09 GINC-KIMIK2030 CBGUSER 000039368 EM64L-G09RevD.01 8-May-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 240.08679999999993 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,9,11,10,8,2,6,7,4,5,3,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,12.1,13.1,14.1,15.1,16.1/rA:21OOO1O1O1O1O1NNNNCC3C3C3C3C3HHHH/rB:;;;;;;s1s3;s1;s4s5;s6s7;s2;s8s12;s9s13;s10s12;s11s14;s15s16;s12;s17;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20303.inp" -scrdir="/scratch/" chk=000039368.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 000039368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 4 5 6 7 8 9 9 10 11 12 12 12 13 14 15 16 17 8 9 12 21 8 10 10 11 11 13 14 20 15 16 13 15 18 14 16 17 17 19 1.4568 1.4027 1.4242 0.9728 1.2674 1.2384 1.2384 1.2381 1.2382 1.4336 1.3628 1.0105 1.4231 1.4242 1.4751 1.504 1.0965 1.3323 1.4558 1.3418 1.481 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 1 1 3 1 1 14 4 4 5 6 6 7 2 2 2 13 13 15 8 8 12 9 9 13 10 10 12 11 11 14 15 15 16 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 21 3 13 13 14 20 20 5 15 15 7 16 16 13 15 18 15 18 18 12 14 14 13 16 16 12 17 17 14 17 17 16 19 19 103.6936 107.6959 121.485 108.5125 129.9961 109.3505 120.2105 123.526 125.5609 117.2197 117.2194 126.8198 116.596 116.5843 109.5584 110.453 108.5848 108.2708 109.4094 110.5508 125.0576 105.5944 129.0599 112.7618 129.4311 117.668 116.116 115.6216 128.2402 120.6488 119.2786 120.0724 116.6865 123.9925 119.3085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 8 8 21 21 21 1 1 3 3 1 1 20 20 4 4 5 5 6 6 7 7 2 2 15 15 18 18 2 2 13 13 18 18 8 8 12 12 9 9 13 13 10 10 12 12 11 11 14 14 1 1 1 1 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 9 9 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 3 13 14 20 13 15 18 12 14 12 14 13 16 13 16 12 17 12 17 14 17 14 17 8 14 8 14 8 14 10 17 10 17 10 17 9 16 9 16 11 17 11 17 16 19 16 19 15 19 15 19 179.2829 -1.5544 2.7434 154.6116 61.1977 -179.6202 -58.243 -174.4975 -0.1966 4.5704 178.8713 -3.1485 172.3991 -153.8881 21.6595 -151.567 30.0025 28.4613 -149.9692 0.1872 -179.9954 -179.8386 -0.0212 -66.1288 120.947 173.3527 0.4285 52.8036 -120.1206 61.2622 -120.5397 -178.7781 -0.58 -58.9422 119.2559 2.019 -174.0989 176.0099 -0.108 4.2917 -175.5243 179.6556 -0.1604 178.5928 -0.1078 0.3871 -178.3134 -179.79 -1.0255 0.0285 178.793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 32754 LenC2= 5472 LenP2D= 18945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.84D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00604 0.01129 0.01200 0.01261 0.01302 0.01420 0.01487 0.01586 0.01757 0.01836 0.01944 0.02158 0.04075 0.05806 0.07132 0.07863 0.09268 0.10532 0.11863 0.14696 0.15766 0.16366 0.18320 0.21926 0.22841 0.24043 0.24542 0.24949 0.24979 0.25005 0.25224 0.25341 0.25671 0.26751 0.30960 0.33128 0.33817 0.34159 0.34474 0.35544 0.37544 0.39801 0.41623 0.42268 0.42585 0.45614 0.47782 0.49497 0.52198 0.57590 0.65651 0.76635 0.79000 0.86503 0.86868 0.87352 RFO step: Lambda=-8.47590930D-07. 1 2 3 0.00131014 0.00000156 0.00000000 0.00000270 0.00000225 0.00000225 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 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 3.17647 2.67799 2.78359 1.88504 2.34404 2.43535 2.48294 2.50756 2.43386 2.54018 2.55988 1.95622 2.74149 2.70195 2.85128 2.88046 2.09833 2.71095 2.67607 2.60839 2.70171 2.06993 1.75348 1.84268 2.03099 1.82921 2.42295 1.97880 2.13405 2.17001 2.15620 2.10044 2.02654 2.14922 2.03543 2.09854 1.85419 1.97299 1.90333 1.89161 1.93278 1.90863 2.15954 1.94517 2.17630 1.91809 2.25795 2.10705 1.98987 2.09242 2.19978 2.08114 2.13218 2.06984 2.11525 2.09212 2.07577 -3.13876 -0.00328 -0.00104 -3.11594 2.99049 -1.22032 0.90669 3.07995 0.00625 -0.06996 3.13952 0.00488 3.13117 3.11914 -0.03775 3.08473 -0.10463 -0.05871 3.03511 0.00276 3.13692 -3.13789 -0.00374 -1.05987 2.00486 3.09817 -0.12029 1.00458 -2.21388 1.15260 -1.93776 -3.08005 0.11277 -0.97143 2.22139 -0.00735 -3.13518 -3.08027 0.07508 0.00939 -3.12502 3.13425 -0.00017 3.13905 0.00825 -0.05652 3.09587 3.14009 -0.01219 -0.00889 3.12201 -0.00033 0.00006 -0.00005 0.00002 0.00011 0.00013 0.00007 0.00012 -0.00008 0.00004 0.00011 0.00001 -0.00008 0.00007 -0.00004 -0.00004 0.00001 0.00004 0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00004 0.00008 0.00004 -0.00011 -0.00005 0.00007 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00011 0.00011 -0.00001 -0.00012 0.00008 0.00004 0.00010 -0.00008 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00006 0.00001 -0.00001 0.00005 0.00003 0.00003 0.00000 -0.00004 -0.00007 0.00000 0.00001 0.00003 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 0.00003 0.00001 0.00004 0.00000 0.00001 -0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00020 -0.00036 -0.00011 -0.00031 -0.00014 0.00002 0.00011 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00007 0.00017 0.00001 0.00017 -0.00005 -0.00003 -0.00003 0.00013 -0.00017 0.00004 0.00004 0.00017 -0.00002 -0.00014 0.00017 0.00009 -0.00005 -0.00006 0.00016 0.00012 -0.00028 -0.00005 0.00004 0.00001 -0.00058 0.00057 -0.00008 0.00011 0.00008 -0.00009 0.00001 0.00008 -0.00003 -0.00007 -0.00004 0.00012 -0.00003 0.00023 -0.00019 0.00007 0.00002 -0.00009 0.00020 -0.00004 -0.00016 -0.00057 0.00039 -0.00031 0.00036 0.00487 0.00495 0.00514 0.00058 -0.00034 0.00188 0.00097 0.00014 -0.00019 -0.00056 -0.00089 -0.00061 -0.00074 -0.00123 -0.00136 0.00061 0.00117 0.00033 0.00088 0.00009 0.00113 -0.00031 0.00073 -0.00031 0.00073 -0.00068 -0.00055 -0.00100 -0.00087 -0.00089 -0.00076 0.00016 0.00046 -0.00076 -0.00047 0.00107 0.00053 0.00071 0.00017 0.00085 0.00010 0.00070 -0.00004 -0.00083 -0.00009 -0.00028 0.00046 -0.00202 0.00024 -0.00021 0.00002 0.00018 0.00012 0.00009 0.00021 -0.00016 0.00008 0.00006 -0.00022 -0.00030 -0.00004 0.00000 -0.00003 0.00005 0.00009 -0.00006 -0.00003 0.00000 0.00004 0.00025 0.00023 -0.00001 0.00039 -0.00037 -0.00017 -0.00052 0.00079 0.00004 0.00000 -0.00004 0.00015 -0.00024 0.00008 0.00043 -0.00018 0.00006 -0.00022 -0.00004 -0.00005 0.00006 -0.00018 0.00007 -0.00029 0.00040 -0.00012 -0.00017 0.00006 0.00006 -0.00009 0.00008 0.00001 -0.00002 -0.00012 0.00014 -0.00165 -0.00016 0.00028 -0.00335 -0.00111 -0.00119 -0.00134 -0.00088 0.00000 0.00114 0.00202 -0.00030 -0.00110 0.00339 0.00259 -0.00007 -0.00108 -0.00007 -0.00108 -0.00054 -0.00062 -0.00005 -0.00013 -0.00133 -0.00234 -0.00125 -0.00226 -0.00103 -0.00204 0.00021 0.00130 0.00050 0.00159 0.00029 0.00138 0.00017 0.00089 0.00107 0.00178 0.00055 0.00063 -0.00032 -0.00025 0.00077 0.00029 -0.00038 -0.00085 -0.00035 0.00012 -0.00042 0.00005 -0.00183 -0.00011 -0.00032 -0.00029 0.00004 0.00013 0.00021 0.00020 -0.00018 0.00005 0.00007 -0.00019 -0.00037 0.00013 0.00000 0.00013 0.00000 0.00006 -0.00009 0.00010 -0.00016 0.00008 0.00030 0.00041 -0.00002 0.00025 -0.00021 -0.00008 -0.00057 0.00072 0.00020 0.00012 -0.00032 0.00011 -0.00020 0.00009 -0.00015 0.00039 -0.00003 -0.00012 0.00004 -0.00015 0.00007 -0.00010 0.00003 -0.00036 0.00036 -0.00001 -0.00020 0.00029 -0.00014 -0.00002 0.00010 -0.00008 0.00018 -0.00015 -0.00001 -0.00221 0.00023 -0.00004 -0.00298 0.00376 0.00375 0.00380 -0.00030 -0.00033 0.00302 0.00299 -0.00016 -0.00129 0.00283 0.00170 -0.00068 -0.00182 -0.00130 -0.00244 0.00007 0.00055 0.00028 0.00076 -0.00124 -0.00121 -0.00156 -0.00153 -0.00133 -0.00130 -0.00047 0.00074 -0.00049 0.00072 -0.00060 0.00061 0.00034 0.00135 0.00030 0.00132 0.00162 0.00116 0.00038 -0.00008 0.00162 0.00040 0.00033 -0.00089 -0.00118 0.00003 -0.00070 0.00050 3.17464 2.67788 2.78327 1.88474 2.34409 2.43548 2.48314 2.50776 2.43368 2.54023 2.55994 1.95603 2.74112 2.70207 2.85128 2.88059 2.09833 2.71101 2.67598 2.60849 2.70155 2.07001 1.75378 1.84309 2.03097 1.82946 2.42275 1.97871 2.13348 2.17073 2.15640 2.10056 2.02622 2.14933 2.03523 2.09863 1.85404 1.97338 1.90331 1.89150 1.93282 1.90849 2.15962 1.94507 2.17633 1.91773 2.25830 2.10704 1.98967 2.09270 2.19964 2.08111 2.13229 2.06977 2.11542 2.09197 2.07576 -3.14097 -0.00305 -0.00108 -3.11892 2.99425 -1.21657 0.91050 3.07965 0.00591 -0.06695 -3.14068 0.00472 3.12988 3.12197 -0.03605 3.08405 -0.10646 -0.06001 3.03267 0.00284 3.13746 -3.13761 -0.00298 -1.06111 2.00365 3.09661 -0.12182 1.00325 -2.21518 1.15213 -1.93702 -3.08054 0.11349 -0.97203 2.22200 -0.00701 -3.13383 -3.07997 0.07640 0.01102 -3.12386 3.13463 -0.00025 3.14067 0.00865 -0.05619 3.09498 3.13892 -0.01216 -0.00960 3.12251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000057 0.005865 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687127e-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 4 5 6 7 8 9 9 10 11 12 12 12 13 14 15 16 17 8 9 12 21 8 10 10 11 11 13 14 20 15 16 13 15 18 14 16 17 17 19 1.6809 1.4171 1.473 0.9975 1.2404 1.2887 1.3139 1.3269 1.2879 1.3442 1.3546 1.0352 1.4507 1.4298 1.5088 1.5243 1.1104 1.4346 1.4161 1.3803 1.4297 1.0954 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 12 1 1 3 1 1 14 4 4 5 6 6 7 2 2 2 13 13 15 8 8 12 9 9 13 10 10 12 11 11 14 15 15 16 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 21 3 13 13 14 20 20 5 15 15 7 16 16 13 15 18 15 18 18 12 14 14 13 16 16 12 17 17 14 17 17 16 19 19 100.4672 105.5778 116.3674 104.8061 138.8251 113.3766 122.272 124.3322 123.5413 120.3462 116.1124 123.1413 116.6214 120.2373 106.2371 113.0439 109.053 108.3815 110.74 109.3567 123.7328 111.4503 124.6926 109.8983 129.3708 120.7252 114.0112 119.8866 126.0382 119.2403 122.1651 118.5933 121.1948 119.8695 118.9329 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 8 8 21 21 21 1 1 3 3 1 1 20 20 4 4 5 5 6 6 7 7 2 2 15 15 18 18 2 2 13 13 18 18 8 8 12 12 9 9 13 13 10 10 12 12 11 11 14 1 1 1 1 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 9 9 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 3 13 14 20 13 15 18 12 14 12 14 13 16 13 16 12 17 12 17 14 17 14 17 8 14 8 14 8 14 10 17 10 17 10 17 9 16 9 16 11 17 11 17 16 19 16 19 15 19 15 -179.8376 -0.1879 -0.0597 -178.5303 171.3426 -69.9192 51.9496 176.4682 0.3579 -4.0086 -180.1189 0.2796 179.4028 178.7137 -2.1631 176.7422 -5.9951 -3.3638 173.8989 0.1584 179.732 -179.7878 -0.2142 -60.726 114.87 177.5119 -6.8921 57.5582 -126.8458 66.0393 -111.0256 -176.4736 6.4615 -55.6588 127.2763 -0.4211 -179.6326 -176.4867 4.3017 0.5382 -179.0507 179.5792 -0.0098 179.8544 0.4727 -3.2381 177.3802 179.9141 -0.6986 -0.5095 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.08679999999993 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0 0 0 0 0 0 0 0 0 0 240.08679999999993 AuxInfo=1/0/N:17,16,15,14,13,12,9,11,10,8,2,6,7,4,5,3,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,12.1,13.1,14.1,15.1,16.1/rA:21OOO1O1O1O1O1NNNNCC3C3C3C3C3HHHH/rB:;;;;;;s1s3;s1;s4s5;s6s7;s2;s8s12;s9s13;s10s12;s11s14;s15s16;s12;s17;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404612 0.000000 2.493219 3.270560 0.000000 7.133215 4.277978 6.838303 0.000000 6.544848 2.822917 5.489413 2.293118 0.000000 3.968915 6.011924 6.019672 6.400253 7.139132 0.000000 5.657171 6.115090 7.148387 4.990316 6.384994 2.299620 0.000000 1.680916 2.969418 1.240415 6.102953 5.123726 4.802813 5.921147 0.000000 1.417134 4.456259 3.531441 6.400367 6.263056 2.579942 4.267400 2.387314 0.000000 6.160898 3.062188 5.622352 1.288729 1.313913 6.099074 5.136085 4.977542 5.614228 0.000000 4.376187 5.351259 5.987279 5.134449 6.082893 1.326944 1.287944 4.748630 2.980595 4.953374 0.000000 3.886746 1.473014 3.147208 3.698295 2.658861 5.166487 5.228683 2.517149 3.728638 2.495530 4.447718 0.000000 2.405657 2.385214 2.419832 4.834117 4.151893 4.151120 4.833859 1.344204 2.283819 3.782098 3.776584 1.508832 0.000000 2.316603 3.505275 3.533318 5.048084 4.994314 2.716590 3.631601 2.296792 1.354628 4.273777 2.455165 2.607402 1.434571 0.000000 4.774629 2.500189 4.584663 2.377938 2.347107 4.794177 4.220254 3.749473 4.165058 1.450735 3.763088 1.524272 2.459771 2.823060 0.000000 3.696468 3.984968 4.827566 4.222235 4.793626 2.346368 2.357510 3.621298 2.504818 3.773691 1.429808 3.018381 2.477756 1.416117 2.448152 0.000000 4.725879 3.557228 5.229614 2.793503 3.607361 3.674553 2.841178 4.166762 3.749759 2.450600 2.502961 2.589257 2.833386 2.446891 1.380301 1.429681 0.000000 4.347113 2.114380 3.173622 3.945101 2.569608 5.932880 5.989132 2.845557 4.377506 2.729614 5.233731 1.110388 2.167058 3.365897 2.162947 3.824904 3.327659 0.000000 5.746687 4.439397 6.321467 2.468857 3.962595 4.043395 2.540302 5.260822 4.666135 2.666555 2.732424 3.567561 3.928628 3.435712 2.147324 2.181520 1.095360 4.221531 0.000000 2.155563 5.394979 4.500336 7.002430 7.112199 1.963053 4.045657 3.401122 1.035185 6.348375 2.798547 4.667943 3.277950 2.118581 4.904101 2.847118 4.241503 5.344782 5.008084 0.000000 5.352142 0.997518 4.004606 3.982970 2.165795 6.817013 6.668307 3.844540 5.388665 2.780409 6.035776 1.988466 3.232913 4.354579 2.725682 4.659825 3.961161 2.281634 4.699090 6.324990 0.000000 0.5508719 0.4477167 0.2537008 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= 171 171 171 171 171 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 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= 6105 NPrTT= 32754 LenC2= 5455 LenP2D= 18796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.72D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 172 172 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.469562399774 -974.135857892845 0.333704506929 -971.509186710061 2.626671182784 -973.799863921807 -2.290677211745 -974.657015657558 -0.857151735751 -974.775395623042 -0.118379965484 -973.130092837617 1.645302785425 -974.969511471462 -1.839418633845 -975.071684773432 -0.102173301970 -975.095734466007 -0.024049692575 -975.106468622416 -0.010734156409 -975.108841936792 -0.002373314376 -975.109259910002 -0.000417973210 -975.109267618267 -0.000007708265 -975.109283348879 -0.000015730612 -975.109282757712 0.000000591167 -975.109287218974 -0.000004461262 -975.109291443756 -0.000004224782 -975.109278264450 0.000013179306 -975.109291504998 -0.000013240548 -975.109292127727 -0.000000622728 -975.109292196641 -0.000000068915 -975.109292261412 -0.000000064771 -975.109292265469 -0.000000004057 -975.109292266245 -0.000000000777 -975.109292266323 -0.000000000077 -975.109292266344 -0.000000000021 -975.109292266368 -0.000000000025 -975.109292266 28 9.727240337175e+02 -4.806562741307e+03 1.598718478477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12445579e+00 -1.33049186e+00 6.60930178e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.041152140 -0.016568187 0.003211794 -0.017860353 0.001785159 -0.027482797 0.008455378 0.000189269 -0.002514474 -0.040167365 0.053844370 -0.025301989 -0.033188367 -0.058781599 0.034090162 0.094370545 0.002784944 -0.000482611 -0.031382652 0.066279401 0.000769564 -0.075025097 0.004230764 0.003590892 -0.008361165 0.016635986 -0.011313461 0.028392119 -0.003033837 -0.006263738 -0.050519824 -0.054053486 0.002572616 0.003294723 0.004818150 0.014454926 0.023728180 -0.087866554 0.011039967 -0.007049377 0.116172566 0.000167428 0.001316552 -0.013531514 -0.001075253 -0.012192757 -0.024752056 -0.000301128 0.063998002 0.003427646 -0.004554016 -0.003715944 -0.003155691 0.010424608 -0.002941092 0.004007573 -0.001378667 0.015077421 0.007622785 0.002553462 0.002618930 -0.020055687 -0.002207283 0.116172566 0.033070833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.175304355975 -975.175366367780 -0.000062011805 -975.175339266132 0.000027101648 -975.175367108275 -0.000027842142 -975.175368700919 -0.000001592644 -975.175351876470 0.000016824449 -975.175346132318 0.000005744152 -975.175352139537 -0.000006007219 -975.175352102874 0.000000036663 -975.175352309624 -0.000000206750 -975.175352328892 -0.000000019268 -975.175352333370 -0.000000004478 -975.175352333454 -0.000000000084 -975.175352333543 -0.000000000088 -975.175352333524 0.000000000018 -975.175352333541 -0.000000000017 -975.175352334 16 9.713338398452e+02 -4.762021551072e+03 1.577575528327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V -18.922169 -18.896992 -18.819981 -18.818962 -18.816006 -18.814429 -18.803383 -14.254188 -14.233380 -14.227372 -14.166427 -10.057945 -10.050819 -10.041167 -10.015973 -10.003237 -9.987129 -1.168748 -1.124775 -1.122014 -1.091386 -0.981302 -0.969418 -0.963467 -0.910626 -0.881881 -0.836794 -0.793570 -0.724670 -0.706364 -0.690779 -0.618108 -0.613353 -0.554962 -0.545849 -0.539825 -0.528378 -0.525437 -0.507389 -0.500761 -0.493053 -0.492303 -0.479404 -0.469531 -0.460680 -0.447405 -0.442237 -0.438224 -0.411812 -0.372179 -0.348725 -0.343675 -0.322976 -0.294344 -0.284609 -0.283345 -0.282281 -0.277448 -0.266636 -0.263938 -0.257243 -0.241897 -0.175488 -0.171913 -0.162533 -0.126069 -0.070114 -0.055229 -0.010035 0.019575 0.025415 0.047276 0.058668 0.073857 0.088797 0.100002 0.106375 0.121877 0.135001 0.135309 0.143004 0.151819 0.165039 0.195038 0.202695 0.210849 0.231030 0.240675 0.259933 0.269156 0.274732 0.278084 0.305316 0.315043 0.324252 0.341041 0.344689 0.353649 0.358517 0.376488 0.390166 0.399320 0.409637 0.434340 0.453681 0.465760 0.472086 0.478518 0.509010 0.515515 0.517176 0.520287 0.532744 0.547347 0.551539 0.560920 0.574832 0.578770 0.588901 0.605836 0.615545 0.636464 0.647034 0.660921 0.669362 0.688983 0.708490 0.717693 0.727026 0.752953 0.758278 0.764752 0.777913 0.793872 0.836051 0.845904 0.870182 0.874891 0.911056 0.958642 0.968676 0.992196 1.000610 1.026898 1.032127 1.057736 1.066468 1.104732 1.250572 1.298866 1.321088 1.359228 1.381042 1.438549 1.512135 1.552008 1.629342 1.675630 1.701295 1.737584 1.750959 22.219450 22.493026 22.529988 22.578133 22.605871 22.685720 31.284203 31.332344 31.348373 31.390702 41.379516 41.433070 41.442724 41.447555 41.491249 41.533781 41.547087 29.117083 29.116029 29.116896 29.117549 29.116736 29.117172 29.117778 22.045492 22.046915 22.046854 22.044283 15.952076 15.951797 15.959148 15.952852 15.954094 15.953306 2.550644 2.457866 2.471099 2.460742 2.455599 2.767317 2.789981 2.183075 2.311989 1.927671 2.073634 2.004043 1.902934 1.968166 2.090731 2.027788 2.052501 1.795257 1.731662 2.462793 1.843157 2.259431 1.764285 1.973593 1.730708 1.862916 2.330864 2.380933 1.816452 1.976233 2.322536 1.682878 1.713364 2.419020 2.327279 1.621078 2.278970 2.447270 2.417154 2.456359 2.368096 2.364770 2.538800 2.565515 1.993710 2.461859 3.235365 2.547485 2.524458 2.112357 3.347975 2.111266 3.025088 1.972506 3.012748 2.160019 2.391904 3.015811 1.921110 2.229030 2.003999 2.754356 2.382584 2.133569 2.126407 2.554350 1.894961 2.381022 1.732486 1.877044 2.159243 2.105299 1.388746 1.591584 2.564410 1.728356 2.938437 2.555814 2.528224 1.857371 1.981991 2.053521 2.403768 2.297429 2.645223 2.005679 1.954305 2.314489 2.080817 2.262647 2.597166 2.763345 2.413055 2.405292 2.360241 2.295476 2.277498 2.580026 2.313772 2.297554 2.258798 2.494938 2.364310 2.399409 2.531960 2.428863 2.539457 2.508246 2.257121 2.423250 2.328005 2.359907 2.450686 2.605562 2.405721 2.492494 2.404148 2.719499 2.546551 2.843560 2.885325 2.689674 2.674915 2.839343 2.962260 2.822748 2.927730 2.911990 2.994163 2.852857 2.913439 3.359886 3.384740 3.033893 4.088610 3.983115 4.019838 4.847166 4.876763 5.125516 5.142665 5.123940 5.291255 5.386679 57.417133 57.410113 57.415184 57.393095 57.398221 57.387693 80.065564 80.065549 80.066400 80.067588 105.847642 105.849982 105.848305 105.840684 105.846525 105.838067 105.837409 9.713338398452D+02 PT2913.400S Mon May 8 03:47:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N N N N C C C C C C H H H H -0.044153 -0.392652 -0.178787 -0.182562 -0.183768 -0.251436 -0.192474 -0.046195 -0.273987 0.027545 0.040083 -0.284565 0.377836 0.020767 0.491200 0.246093 -0.577974 0.293893 0.345520 0.393457 0.372159 0.00000 -18.81443 -18.80338 -14.25419 -14.23338 -14.22737 -14.16643 -10.05794 -10.05082 -10.04117 -10.01597 -10.00324 -9.98713 -1.16875 -1.12477 -1.12201 -1.09139 -0.98130 -0.96942 -0.96347 -0.91063 -0.88188 -0.83679 -0.79357 -0.72467 -0.70636 -0.69078 -0.61811 -0.61335 -0.55496 -0.54585 -0.53983 -0.52838 -0.52544 -0.50739 -0.50076 -0.49305 -0.49230 -0.47940 -0.46953 -0.46068 -0.44740 -0.44224 -0.43822 -0.41181 -0.37218 -0.34873 -0.34368 -0.32298 -0.29434 -0.28461 -0.28334 -0.28228 -0.27745 -0.26664 -0.26394 -0.25724 -0.24190 -0.17549 -0.17191 -0.16253 -0.12607 -0.07011 -0.05523 -0.01003 0.01958 0.02541 0.04728 0.05867 0.07386 0.08880 0.10000 0.10637 0.12188 0.13500 0.13531 0.14300 0.15182 0.16504 0.19504 0.20270 0.21085 0.23103 0.24067 0.25993 0.26916 0.27473 0.27808 0.30532 0.31504 0.32425 0.34104 0.34469 0.35365 0.35852 0.37649 0.39017 0.39932 0.40964 0.43434 0.45368 0.46576 0.47209 0.47852 0.50901 0.51552 0.51718 0.52029 0.53274 0.54735 0.55154 0.56092 0.57483 0.57877 0.58890 0.60584 0.61555 0.63646 0.64703 0.66092 0.66936 0.68898 0.70849 0.71769 0.72703 0.75295 0.75828 0.76475 0.77791 0.79387 0.83605 0.84590 0.87018 0.87489 0.91106 0.95864 0.96868 0.99220 1.00061 1.02690 1.03213 1.05774 1.06647 1.10473 1.25057 1.29887 1.32109 1.35923 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13297 0.85854 1.00850 0.94801 1.03375 0.85187 1.32750 0.31919 0.15354 0.46336 1.13240 0.85938 0.94909 0.92592 1.10247 1.23020 1.09167 0.34326 0.43951 0.35437 1.13279 0.85869 1.00460 0.92916 1.19488 0.89138 1.19019 0.35057 0.16933 0.37491 1.13277 0.85881 0.99248 0.93169 1.21938 1.01039 1.05474 0.36762 0.25976 0.36903 1.13275 0.85886 0.98636 0.93741 1.29252 0.92426 1.07144 0.42176 0.22053 0.39890 1.13273 0.85891 0.98148 0.94359 0.84893 1.34003 1.10377 0.19063 0.47036 0.42180 1.13277 0.85881 0.99250 0.93566 1.21612 1.00799 1.05943 0.36734 0.25407 0.36995 1.15965 0.83045 0.88891 0.65742 0.90641 0.95511 1.04645 0.21312 0.04254 0.30998 1.15929 0.83089 0.84762 0.75607 1.00085 0.87199 1.16461 0.15650 0.11376 0.39552 1.15964 0.83049 0.89202 0.64217 1.00031 0.94190 0.97393 0.16720 0.05389 0.31767 1.15961 0.83051 0.88842 0.64633 0.95001 0.98553 0.98676 0.09186 0.12371 0.31585 1.17438 0.81403 0.73570 0.65574 0.84557 0.88608 0.84491 0.19791 0.12885 0.07019 1.17421 0.81394 0.76272 0.29920 0.89254 0.84065 0.87994 -0.12747 -0.08517 0.21407 1.17430 0.81385 0.76978 0.36547 0.83617 0.95837 0.81673 -0.07035 0.10521 0.17402 1.17430 0.81407 0.75813 0.32329 0.77380 0.92293 0.88945 -0.07448 -0.31178 0.23328 1.17414 0.81405 0.74838 0.33699 0.90584 0.79749 0.93907 -0.21543 -0.11166 0.22764 1.17437 0.81394 0.75548 0.62764 0.92141 0.97498 0.71801 0.19874 0.16095 0.18839 0.50413 0.21166 0.49447 0.16907 0.44656 0.13711 0.46785 0.13895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N N N N C C C C C C H H H H -0.097228 -0.428265 -0.096504 -0.196652 -0.244799 -0.292228 -0.194631 -0.010033 -0.297109 0.020778 0.021411 -0.353362 0.335373 0.056453 0.497029 0.383482 -0.533906 0.284210 0.336455 0.416333 0.393195 0.00000 1.32534399e+00 -1.03719700e+00 5.28909787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3687 -2.6363 1.3444 4.4839 -109.4916 -115.9305 -94.0744 -0.5480 1.1858 -1.5995 -2.9928 -9.4317 12.4245 -0.5480 1.1858 -1.5995 82.6520 -40.1553 -3.5362 -41.2377 -4.9628 -10.2855 -7.5446 4.2646 2.0094 0.2933 -2769.4453 -2357.2984 -146.9467 -36.8304 -9.7611 -86.9580 21.8849 -34.1392 2.6601 -837.8406 -420.7396 -354.6263 19.6989 -1.5379 -9.6652 0 -975.1753523 2.988E-9 9.505E-5 -2.2250514,-7.0122252,9.2372766,-0.4074334,0.8816347,-1.1891953 C01 [X(C6H4N4O7)] 1.325344 -1.037197 0.5289098 @ -0.000285607 -0.000216391 0.000022453 0.000008817 -0.000004754 0.000046749 -0.000015226 -0.000119450 -0.000078732 -0.000055727 0.000120320 -0.000005822 0.000043657 -0.000089436 -0.000056725 0.000121419 0.000045417 -0.000003206 0.000053602 -0.000061192 0.000045745 0.000342455 0.000262416 0.000126730 0.000073377 -0.000015820 -0.000075691 0.000091622 -0.000045652 0.000041431 -0.000161945 0.000088339 -0.000105394 0.000006759 0.000002844 -0.000095596 -0.000080698 -0.000006363 0.000076500 -0.000094308 0.000089607 -0.000131511 -0.000042542 0.000008552 0.000074888 -0.000049036 -0.000060712 0.000064473 0.000056558 0.000016116 0.000034297 0.000000250 -0.000046848 -0.000019832 -0.000010625 0.000001811 -0.000025598 0.000028844 -0.000006647 0.000072469 -0.000031644 0.000037842 -0.000007629 240.08679999999993 AuxInfo=1/0/N:17,16,15,14,13,12,9,11,10,8,2,6,7,4,5,3,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,12.1,13.1,14.1,15.1,16.1/rA:21OOO1O1O1O1O1NNNNCC3C3C3C3C3HHHH/rB:;;;;;;s1s3;s1;s4s5;s6s7;s2;s8s12;s9s13;s10s12;s11s14;s15s16;s12;s17;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000039368 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H4N4O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.08679999999993 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,9,11,10,8,2,6,7,4,5,3,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,12.1,13.1,14.1,15.1,16.1/rA:21OOO1O1O1O1O1NNNNCC3C3C3C3C3HHHH/rB:;;;;;;s1s3;s1;s4s5;s6s7;s2;s8s12;s9s13;s10s12;s11s14;s15s16;s12;s17;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21251.inp" -scrdir="/scratch/" chk=000039368-Freq.chk nprocshared=4 mem=3GB #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 000039368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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| 0.000326 0.000098 0.013118 0.004489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.905748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.9368118037 178 424 178 62 62 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 0 240.08679999999993 AuxInfo=1/0/N:17,16,15,14,13,12,9,11,10,8,2,6,7,4,5,3,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,12.1,13.1,14.1,15.1,16.1/rA:21OOO1O1O1O1O1NNNNCC3C3C3C3C3HHHH/rB:;;;;;;s1s3;s1;s4s5;s6s7;s2;s8s12;s9s13;s10s12;s11s14;s15s16;s12;s17;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404612 0.000000 2.493219 3.270560 0.000000 7.133215 4.277978 6.838303 0.000000 6.544848 2.822917 5.489413 2.293118 0.000000 3.968916 6.011924 6.019672 6.400253 7.139133 0.000000 5.657171 6.115090 7.148387 4.990315 6.384995 2.299620 0.000000 1.680916 2.969418 1.240414 6.102952 5.123727 4.802813 5.921148 0.000000 1.417134 4.456260 3.531440 6.400367 6.263057 2.579942 4.267401 2.387314 0.000000 6.160898 3.062188 5.622352 1.288729 1.313913 6.099075 5.136085 4.977543 5.614228 0.000000 4.376188 5.351260 5.987279 5.134449 6.082893 1.326944 1.287944 4.748631 2.980595 4.953375 0.000000 3.886745 1.473014 3.147209 3.698294 2.658861 5.166487 5.228683 2.517149 3.728638 2.495531 4.447718 0.000000 2.405657 2.385214 2.419831 4.834117 4.151893 4.151120 4.833859 1.344205 2.283819 3.782099 3.776584 1.508832 0.000000 2.316603 3.505275 3.533318 5.048084 4.994314 2.716590 3.631601 2.296793 1.354629 4.273777 2.455165 2.607402 1.434570 0.000000 4.774629 2.500189 4.584663 2.377938 2.347107 4.794177 4.220254 3.749473 4.165058 1.450735 3.763089 1.524272 2.459771 2.823061 0.000000 3.696468 3.984968 4.827566 4.222234 4.793626 2.346369 2.357510 3.621299 2.504819 3.773692 1.429808 3.018381 2.477756 1.416117 2.448153 0.000000 4.725879 3.557228 5.229614 2.793503 3.607362 3.674553 2.841177 4.166763 3.749759 2.450601 2.502961 2.589257 2.833386 2.446890 1.380302 1.429681 0.000000 4.347112 2.114379 3.173622 3.945100 2.569608 5.932880 5.989133 2.845557 4.377506 2.729614 5.233732 1.110387 2.167058 3.365897 2.162947 3.824904 3.327660 0.000000 5.746687 4.439397 6.321467 2.468857 3.962595 4.043394 2.540302 5.260822 4.666135 2.666556 2.732424 3.567561 3.928627 3.435712 2.147325 2.181520 1.095359 4.221531 0.000000 2.155562 5.394979 4.500335 7.002430 7.112200 1.963054 4.045658 3.401122 1.035185 6.348376 2.798548 4.667943 3.277950 2.118581 4.904102 2.847119 4.241503 5.344782 5.008084 0.000000 5.352142 0.997518 4.004607 3.982970 2.165795 6.817014 6.668308 3.844540 5.388665 2.780409 6.035776 1.988467 3.232914 4.354579 2.725682 4.659826 3.961162 2.281634 4.699090 6.324990 0.000000 C6H4N4O7 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 0 240.08679999999993 AuxInfo=1/0/N:17,16,15,14,13,12,9,11,10,8,2,6,7,4,5,3,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,12.1,13.1,14.1,15.1,16.1/rA:21OOO1O1O1O1O1NNNNCC3C3C3C3C3HHHH/rB:;;;;;;s1s3;s1;s4s5;s6s7;s2;s8s12;s9s13;s10s12;s11s14;s15s16;s12;s17;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5508718 0.4477167 0.2537008 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= 6105 NPrTT= 32754 LenC2= 5455 LenP2D= 18796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.72D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.579246934009 -972.060836310165 2.518410623843 -972.687100356252 -0.626264046087 -968.803706082998 3.883394273254 -974.799732219998 -5.996026137001 -974.755412611956 0.044319608042 -975.034970378260 -0.279557766305 -975.141773857700 -0.106803479440 -975.155389189647 -0.013615331947 -975.170574886890 -0.015185697243 -975.174958110393 -0.004383223503 -975.175281265321 -0.000323154928 -975.175328541696 -0.000047276375 -975.175352170798 -0.000023629102 -975.175354616659 -0.000002445861 -975.175355183646 -0.000000566988 -975.175351968836 0.000003214810 -975.175355425987 -0.000003457151 -975.175355483030 -0.000000057044 -975.175355576218 -0.000000093188 -975.175355600872 -0.000000024654 -975.175355609203 -0.000000008331 -975.175355609219 -0.000000000016 -975.175355609327 -0.000000000108 -975.175355609303 0.000000000024 -975.175355609311 -0.000000000008 -975.175355609 26 9.713337592977e+02 -4.762021095864e+03 1.577575169153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 402653184 MDV= 275630771 LenX= 275630771 LenY= 275598646 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= 15931 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780465. 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= 15931 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= 1.09D-14 1.52D-09 XBig12= 1.64D+03 2.69D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 1.21D+03 1.14D+01. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 5.89D+00 4.82D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 1.15D-02 2.56D-02. 63 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 6.53D-06 2.14D-04. 30 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 6.71D-10 2.57D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 1.64D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 1.09D-14 1.52D-09 XBig12= 4.65D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.30D-15 Solved reduced A of dimension 349 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.511 -1.233 196.857 -2.782 2.566 51.755 670.312 -6.984 649.022 -15.422 12.789 82.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1074.700S Mon May 8 03:52:22 2017 -18.92218 -18.89699 -18.81999 -18.81896 -18.81601 -18.81444 -18.80338 -14.25419 -14.23338 -14.22737 -14.16643 -10.05795 -10.05082 -10.04117 -10.01598 -10.00325 -9.98714 -1.16875 -1.12478 -1.12202 -1.09139 -0.98130 -0.96942 -0.96347 -0.91063 -0.88189 -0.83679 -0.79357 -0.72467 -0.70637 -0.69078 -0.61811 -0.61336 -0.55496 -0.54585 -0.53983 -0.52838 -0.52544 -0.50739 -0.50076 -0.49305 -0.49230 -0.47941 -0.46953 -0.46068 -0.44741 -0.44224 -0.43823 -0.41181 -0.37218 -0.34873 -0.34368 -0.32298 -0.29435 -0.28461 -0.28335 -0.28229 -0.27745 -0.26664 -0.26394 -0.25725 -0.24190 -0.17550 -0.17192 -0.16254 -0.12607 -0.07012 -0.05523 -0.01004 0.01958 0.02541 0.04727 0.05866 0.07385 0.08879 0.09999 0.10637 0.12186 0.13500 0.13529 0.14302 0.15182 0.16503 0.19502 0.20269 0.21076 0.23098 0.24067 0.25995 0.26915 0.27467 0.27807 0.30526 0.31505 0.32424 0.34101 0.34466 0.35362 0.35853 0.37647 0.39014 0.39933 0.40965 0.43432 0.45368 0.46577 0.47209 0.47850 0.50900 0.51550 0.51717 0.52028 0.53275 0.54734 0.55154 0.56091 0.57481 0.57874 0.58889 0.60583 0.61555 0.63647 0.64701 0.66091 0.66935 0.68893 0.70848 0.71769 0.72702 0.75295 0.75826 0.76474 0.77788 0.79388 0.83604 0.84588 0.87017 0.87487 0.91104 0.95861 0.96869 0.99218 1.00060 1.02686 1.03212 1.05779 1.06642 1.10466 1.25050 1.29885 1.32107 1.35923 1.38103 1.43859 1.51213 1.55200 1.62938 1.67565 1.70131 1.73758 1.75097 22.21945 22.49302 22.52999 22.57813 22.60587 22.68572 31.28420 31.33234 31.34837 31.39070 41.37951 41.43306 41.44272 41.44755 41.49125 41.53378 41.54708 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 O O O O O O O N N N N C C C C C C H H H H -0.097203 -0.428289 -0.096490 -0.196660 -0.244792 -0.292236 -0.194612 -0.010056 -0.297146 0.020830 0.021417 -0.353359 0.335407 0.056521 0.497015 0.383236 -0.533784 0.284189 0.336482 0.416330 0.393200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O O N N N N C C C C C C -0.097203 -0.035089 -0.096490 -0.196660 -0.244792 -0.292236 -0.194612 -0.010056 0.119184 0.020830 0.021417 -0.069171 0.335407 0.056521 0.497015 0.383236 -0.197302 0.00000 -1.08105795e+00 -1.30946308e+00 -4.78598553e-01 2.11511096e+02 -1.23259250e+00 1.96856694e+02 -2.78222521e+00 2.56624530e+00 5.17554569e+01 -9.1724 -0.0008 0.0003 0.0004 1.7128 5.9914 53.6110 79.9728 94.4980 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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