Gaussian 09 GINC-KIMIK2034 CBGUSER 000000832 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.0190609999999 0 1 AuxInfo=1/0/N:11,10,12,13,9,4,3,5,6,7,8,2,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,13.4/rA:21P4OOO1O1OOO1NCCC3C3HHHHHHHH/rB:s1;;;;s1;s1;s1;;s9;s10;s2s4s11;s3s5s10;s10;s11;s11;s9;s9;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14270.inp" -scrdir="/scratch/" chk=000000832.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 000000832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 2 6 7 8 12 13 19 12 13 20 21 10 17 18 11 13 14 12 15 16 1.6159 1.6172 1.6166 1.502 1.3586 1.3593 0.9809 1.2232 1.2244 0.9809 0.9809 1.4651 1.0194 1.0196 1.5287 1.5197 1.0959 1.5077 1.0966 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 13 1 1 10 10 17 9 9 9 11 11 13 10 10 10 12 12 15 2 2 4 3 3 5 1 1 1 1 1 1 2 3 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 7 8 7 8 8 12 19 20 21 17 18 18 11 13 14 13 14 14 12 15 16 15 16 16 4 11 11 5 10 10 104.5043 105.2561 113.79 103.8824 114.2852 114.0277 125.6869 111.8709 118.9018 118.95 109.4958 109.5654 106.1264 110.0643 106.7054 108.504 110.6638 111.6127 109.143 111.7236 111.5787 110.7741 108.124 107.4619 106.9602 125.222 110.5689 124.2078 122.5817 112.0158 125.3918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 2 7 8 2 6 8 1 1 19 19 17 17 17 18 18 18 9 9 9 13 13 13 14 14 14 9 9 11 11 14 14 10 10 15 15 16 16 1 1 1 1 1 1 1 1 1 2 2 3 3 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 6 6 6 7 7 7 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 20 20 20 21 21 21 4 11 5 10 11 13 14 11 13 14 12 15 16 12 15 16 12 15 16 3 5 3 5 3 5 2 4 2 4 2 4 -65.3322 -174.4456 59.9997 -54.8435 55.2718 -179.8619 -169.898 80.5404 -44.4911 -0.409 179.9985 0.5187 179.3887 -59.258 -179.3807 63.1364 -175.2683 64.609 -52.8739 -179.9903 58.8335 -60.2141 -62.2921 176.5318 57.4841 59.4702 -61.7059 179.2464 -144.7801 34.0519 95.4837 -85.6843 -27.7197 151.1123 -63.6075 116.795 59.5521 -120.0453 174.6854 -4.912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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= 4851 NPrTT= 24606 LenC2= 4407 LenP2D= 14724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.34D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00195 0.00397 0.00612 0.01245 0.01664 0.01976 0.02399 0.02621 0.03758 0.04292 0.04780 0.05489 0.05659 0.05978 0.07218 0.08559 0.09125 0.11625 0.13161 0.13524 0.15118 0.15428 0.15900 0.16144 0.16451 0.16668 0.18395 0.19350 0.21211 0.22242 0.23717 0.24718 0.25303 0.26726 0.29013 0.30667 0.32403 0.33967 0.34078 0.34559 0.35689 0.40304 0.42160 0.44355 0.44936 0.45478 0.48938 0.50701 0.51239 0.51391 0.52391 0.60043 0.67657 0.92156 0.94327 1.15628 RFO step: Lambda=-5.95249321D-07. 1 2 3 0.00226503 0.00000526 0.00000000 0.00000384 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.39063 3.18273 3.23963 2.98050 2.67842 2.69923 1.88372 2.34648 2.34689 1.91340 1.87358 2.75339 1.93253 1.93611 2.96537 2.92173 2.08414 2.86758 2.08322 2.08451 1.73021 1.67405 2.10175 1.80191 2.08261 2.00543 2.13772 1.90629 2.03247 1.98246 2.00827 2.00076 1.96673 1.91768 1.95985 1.91013 1.90898 1.87104 1.89390 1.95778 1.84218 1.93435 1.92002 1.90067 1.90795 2.16428 1.89137 2.22659 2.10081 1.97613 2.20624 -1.17517 -2.99855 1.12937 -0.01829 1.69809 -2.33488 -2.05961 2.46332 0.16643 -0.32721 2.77101 0.05420 -3.08257 -2.70671 1.44769 -0.65668 1.25399 -0.87480 -2.97917 3.03755 0.94670 -1.11706 -1.08684 3.10550 1.04174 0.96332 -1.12752 3.09190 -2.70854 0.43823 1.44092 -1.69550 -0.59482 2.55194 -1.07981 2.01641 0.96500 -2.22196 3.05569 -0.13126 -0.00007 0.00011 0.00023 0.00008 -0.00001 -0.00002 -0.00003 -0.00009 0.00009 0.00005 0.00004 0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00010 0.00002 0.00005 -0.00023 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00005 0.00001 -0.00002 -0.00023 0.00007 0.00006 0.00007 0.00007 -0.00004 0.00004 -0.00010 0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00006 0.00001 0.00002 0.00000 0.00000 0.00004 0.00003 0.00004 -0.00010 -0.00015 -0.00003 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00006 0.00004 -0.00002 -0.00037 0.00015 0.00040 0.00033 -0.00023 0.00012 -0.00006 -0.00007 0.00008 -0.00008 0.00009 0.00031 0.00004 0.00006 -0.00048 -0.00019 0.00007 -0.00017 0.00000 -0.00003 0.00037 -0.00023 0.00033 -0.00049 -0.00023 0.00018 -0.00081 -0.00019 0.00025 -0.00011 0.00057 0.00015 0.00050 -0.00033 -0.00045 -0.00001 0.00084 -0.00002 -0.00001 -0.00047 0.00002 0.00001 0.00031 0.00017 -0.00004 0.00004 0.00000 -0.00004 -0.00036 0.00029 0.00008 0.00130 0.00179 0.00158 -0.00215 -0.00239 -0.00277 0.00371 0.00346 0.00404 -0.00012 -0.00008 -0.00185 -0.00281 0.00148 0.00095 0.00126 -0.00005 -0.00058 -0.00027 0.00115 0.00102 0.00106 0.00093 0.00080 0.00083 0.00135 0.00122 0.00126 0.00153 0.00051 0.00166 0.00064 0.00122 0.00020 -0.00131 -0.00127 -0.00138 -0.00133 -0.00114 -0.00109 0.00017 -0.00004 0.00028 -0.00006 0.00016 -0.00008 0.00000 0.00000 0.00004 0.00012 0.00000 -0.00015 -0.00007 -0.00008 0.00008 0.00004 0.00000 0.00012 -0.00002 0.00001 0.00044 0.00015 -0.00039 -0.00033 0.00005 0.00011 -0.00006 -0.00003 0.00009 0.00007 -0.00024 -0.00004 -0.00001 -0.00011 -0.00007 -0.00005 0.00003 0.00025 -0.00003 -0.00017 0.00018 -0.00007 0.00002 -0.00004 0.00009 -0.00005 -0.00008 0.00011 0.00016 -0.00015 0.00000 0.00123 0.00147 0.00142 -0.00041 -0.00021 -0.00031 0.00360 0.00316 0.00328 -0.00039 -0.00088 0.00003 0.00019 -0.00097 -0.00088 -0.00076 -0.00066 -0.00057 -0.00045 0.00085 0.00081 0.00063 0.00070 0.00066 0.00049 0.00082 0.00078 0.00061 0.00142 0.00159 0.00158 0.00176 0.00128 0.00146 -0.00173 -0.00224 -0.00159 -0.00211 -0.00150 -0.00201 -0.00021 0.00011 0.00068 0.00027 -0.00007 0.00004 -0.00006 -0.00007 0.00012 0.00004 0.00010 0.00016 -0.00003 -0.00002 -0.00040 -0.00015 0.00007 -0.00005 -0.00002 -0.00003 0.00081 -0.00008 -0.00006 -0.00082 -0.00017 0.00029 -0.00087 -0.00022 0.00034 -0.00004 0.00033 0.00011 0.00049 -0.00044 -0.00052 -0.00006 0.00087 0.00024 -0.00004 -0.00063 0.00020 -0.00006 0.00033 0.00014 0.00005 -0.00001 -0.00008 0.00007 -0.00021 0.00014 0.00007 0.00253 0.00326 0.00300 -0.00256 -0.00260 -0.00308 0.00731 0.00662 0.00732 -0.00051 -0.00097 -0.00183 -0.00261 0.00051 0.00007 0.00050 -0.00071 -0.00115 -0.00071 0.00200 0.00183 0.00169 0.00163 0.00146 0.00132 0.00217 0.00200 0.00186 0.00295 0.00210 0.00325 0.00240 0.00251 0.00166 -0.00303 -0.00351 -0.00297 -0.00344 -0.00263 -0.00311 3.39042 3.18284 3.24031 2.98078 2.67835 2.69927 1.88365 2.34641 2.34701 1.91345 1.87367 2.75355 1.93250 1.93609 2.96497 2.92158 2.08421 2.86753 2.08320 2.08448 1.73102 1.67396 2.10169 1.80109 2.08243 2.00571 2.13686 1.90608 2.03282 1.98242 2.00861 2.00087 1.96722 1.91724 1.95933 1.91007 1.90985 1.87127 1.89386 1.95714 1.84237 1.93429 1.92035 1.90081 1.90799 2.16428 1.89130 2.22666 2.10060 1.97627 2.20631 -1.17264 -2.99528 1.13236 -0.02085 1.69549 -2.33796 -2.05230 2.46994 0.17375 -0.32772 2.77005 0.05238 -3.08518 -2.70620 1.44776 -0.65617 1.25328 -0.87595 -2.97988 3.03955 0.94853 -1.11537 -1.08521 3.10696 1.04306 0.96550 -1.12552 3.09377 -2.70559 0.44033 1.44417 -1.69310 -0.59231 2.55361 -1.08285 2.01290 0.96203 -2.22540 3.05306 -0.13437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000060 0.008620 0.002265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026647e-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 1 1 1 1 2 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 2 6 7 8 12 13 19 12 13 20 21 10 17 18 11 13 14 12 15 16 1.7942 1.6842 1.7143 1.5772 1.4174 1.4284 0.9968 1.2417 1.2419 1.0125 0.9915 1.457 1.0227 1.0245 1.5692 1.5461 1.1029 1.5175 1.1024 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 13 1 1 10 10 17 9 9 9 11 11 13 10 10 10 12 12 15 2 2 4 3 3 5 1 1 1 1 1 1 2 3 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 7 8 7 8 8 12 19 20 21 17 18 18 11 13 14 13 14 14 12 15 16 15 16 16 4 11 11 5 10 10 99.1337 95.9159 120.4214 103.2419 119.3245 114.9025 122.4826 109.2225 116.452 113.5869 115.0657 114.635 112.6852 109.8749 112.2912 109.4422 109.3767 107.2024 108.5124 112.1723 105.5489 110.8302 110.0092 108.9006 109.3172 124.0044 108.3678 127.5743 120.3673 113.2239 126.4081 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 7 8 2 7 8 2 6 8 1 1 19 19 17 17 17 18 18 18 9 9 9 13 13 13 14 14 14 9 9 11 11 14 14 10 10 15 15 16 1 1 1 1 1 1 1 1 1 2 2 3 3 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 2 2 6 6 6 7 7 7 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 20 20 20 21 21 21 4 11 5 10 11 13 14 11 13 14 12 15 16 12 15 16 12 15 16 3 5 3 5 3 5 2 4 2 4 2 -67.332 -171.8041 64.7079 -1.0482 97.2935 -133.7785 -118.0069 141.1377 9.5358 -18.7479 158.7672 3.1056 -176.618 -155.0829 82.9466 -37.6248 71.8483 -50.1222 -170.6936 174.0388 54.2421 -64.0026 -62.2715 177.9319 59.6871 55.1944 -64.6022 177.1531 -155.1876 25.1087 82.5588 -97.1449 -34.0807 146.2156 -61.8688 115.532 55.2903 -127.3089 175.0784 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.0190609999999 AuxInfo=1/0/N:11,10,12,13,9,4,3,5,6,7,8,2,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,13.4/rA:21P4OOO1O1OOO1NCCC3C3HHHHHHHH/rB:s1;;;;s1;s1;s1;;s9;s10;s2s4s11;s3s5s10;s10;s11;s11;s9;s9;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615945 0.000000 4.244712 3.381276 0.000000 3.023078 2.293296 3.598553 0.000000 5.918904 4.678760 2.267022 4.158633 0.000000 1.617183 2.556475 3.651927 3.232452 5.577929 0.000000 1.616597 2.568939 4.904904 4.525256 6.778591 2.546209 0.000000 1.501956 2.612517 5.496567 3.272051 6.925195 2.620895 2.616593 0.000000 5.811774 4.252222 3.528633 4.694033 2.768934 6.164769 6.289905 6.811618 0.000000 4.432283 2.921521 2.388702 3.458219 2.442136 4.705381 5.034035 5.489791 1.465149 0.000000 3.928725 2.357582 3.252157 2.417218 3.238923 4.500204 4.851883 4.625663 2.453622 1.528664 0.000000 2.649271 1.358630 3.154694 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74216 1.22747 0.95181 1.02941 1.03823 0.09687 1.83211 1.83241 1.83091 0.16503 0.16476 0.16544 0.58422 0.59267 0.57391 0.27391 0.23911 0.24002 1.13214 0.85954 0.92375 0.90838 1.08466 1.23027 1.20947 0.28995 0.46834 0.40396 1.13227 0.85946 0.94900 0.86697 1.21156 1.03638 1.23342 0.43761 0.23383 0.46132 1.13254 0.85909 0.98319 0.84551 1.26724 1.03537 1.07720 0.40222 0.34998 0.20334 1.13252 0.85914 0.98058 0.83599 1.06916 1.27380 1.04353 0.25335 0.42714 0.29795 1.13221 0.85961 0.92724 0.94301 1.22176 1.05690 1.22438 0.47853 0.31792 0.49971 1.13214 0.85973 0.92139 0.92632 1.09409 1.29547 1.12894 0.35685 0.54874 0.42071 1.13260 0.85908 0.96326 0.98953 1.11326 1.11663 1.14465 0.40667 0.42235 0.42756 1.15942 0.83092 0.84587 0.82439 1.00310 0.95941 1.09472 0.26156 0.16675 0.38485 1.17428 0.81415 0.73453 0.58051 0.85737 0.86521 0.90494 0.01243 0.08106 0.16290 1.17420 0.81409 0.72945 0.65961 0.87184 0.89500 0.94322 0.11314 0.13768 0.18346 1.17459 0.81393 0.80907 0.21597 0.85935 0.75952 0.84163 0.05259 0.13616 0.05568 1.17459 0.81389 0.81185 0.20653 0.80888 0.84983 0.80472 0.11301 0.11595 0.14676 0.51727 0.21490 0.50901 0.23879 0.50454 0.21081 0.50958 0.22230 0.50912 0.22235 0.47495 0.13651 0.46785 0.12407 0.45895 0.11167 0.8084 -2.8604 -6.2816 6.9494 -96.1426 -69.7587 -85.5225 6.8416 3.6117 -1.7489 -12.3347 14.0492 -1.7145 6.8416 3.6117 -1.7489 -17.7337 -20.7693 -4.3454 30.6948 -34.3817 -80.6439 33.2872 1.8515 1.2325 -11.1606 -2822.0714 -443.1382 -475.7531 76.5520 109.7263 -44.1171 -15.7396 -25.8934 -7.7624 -543.4927 -446.3611 -161.5169 30.2318 14.7692 19.4459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.0190609999999 AuxInfo=1/0/N:11,10,12,13,9,4,3,5,6,7,8,2,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,13.4/rA:21P4OOO1O1OOO1NCCC3C3HHHHHHHH/rB:s1;;;;s1;s1;s1;;s9;s10;s2s4s11;s3s5s10;s10;s11;s11;s9;s9;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.794244 0.000000 3.807199 3.292834 0.000000 3.139694 2.349306 3.378587 0.000000 5.836483 4.789377 2.318659 4.373620 0.000000 1.684229 2.648646 2.727383 3.446963 5.007753 0.000000 1.714341 2.606211 4.655436 4.634882 6.650942 2.664275 0.000000 1.577215 2.927934 5.054891 3.495288 7.015214 2.815350 2.775546 0.000000 5.774208 4.208901 3.720135 4.796534 2.901478 5.631999 6.059675 7.085453 0.000000 4.409645 2.934704 2.484429 3.540024 2.492423 4.218997 4.895611 5.718175 1.457030 0.000000 4.074667 2.380560 3.213701 2.478400 3.379359 4.338515 4.862742 5.064916 2.477888 1.569205 0.000000 2.821296 1.417358 3.021901 1.241702 4.028219 3.260413 3.979654 3.624849 3.825897 2.561714 1.517457 0.000000 4.670762 3.611125 1.428370 3.589033 1.241919 3.951131 5.420535 5.929854 2.494474 1.546115 2.542199 3.040228 0.000000 3.849266 2.534785 2.567498 3.844934 3.281031 3.722341 4.019770 5.295612 2.099771 1.102882 2.168508 2.736033 2.165559 0.000000 4.396749 2.603314 4.151243 3.210840 4.299804 4.966046 4.908228 5.345619 2.621941 2.145948 1.102391 2.159336 3.464778 2.465377 0.000000 4.926433 3.329368 3.658714 2.635977 3.254251 5.090097 5.884339 5.751129 2.781709 2.215904 1.103075 2.145665 2.791971 3.094482 1.799043 0.000000 6.193763 4.757584 4.054909 5.623919 3.312529 5.946972 6.247071 7.610244 1.022652 2.105061 3.374926 4.603037 2.951858 2.347216 3.443084 3.786377 0.000000 6.477718 4.894947 4.093279 5.040290 2.682937 6.264070 6.934556 7.704869 1.024546 2.101698 2.834340 4.247530 2.703540 2.988038 3.097919 2.727466 1.704019 0.000000 4.463930 4.166999 0.996820 3.873768 2.388579 3.159688 5.411181 5.569712 4.453368 3.342726 4.028221 3.781676 1.992849 3.531758 5.031442 4.287659 4.760640 4.670163 0.000000 2.319724 2.570110 1.723350 3.216514 4.014397 1.012530 3.221985 3.590603 4.796744 3.398831 3.731817 2.908730 2.970182 3.012021 4.474626 4.436785 5.107452 5.380067 2.250615 0.000000 2.298297 3.287129 5.615800 5.236403 7.598966 3.473831 0.991454 2.830198 6.888493 5.766025 5.589868 4.654268 6.365635 4.902662 5.520455 6.597387 7.088485 7.769908 6.357066 4.138891 0.000000 1.2308249 0.4032807 0.3926280 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= 149 149 149 149 149 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 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= 4851 NPrTT= 24606 LenC2= 4413 LenP2D= 14706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.10D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1078.20715028942 -1078.33790403520 -0.130753745779 -1078.35985900434 -0.021954969146 -1077.71482829413 0.645030710210 -1078.80430214383 -1.089473849699 -1078.82084199329 -0.016539849457 -1078.82742199275 -0.006579999459 -1078.82806741447 -0.000645421717 -1078.82817005322 -0.000102638754 -1078.82818005449 -0.000010001266 -1078.82819040956 -0.000010355069 -1078.82818670983 0.000003699725 -1078.82819112848 -0.000004418651 -1078.82819112425 0.000000004229 -1078.82819118996 -0.000000065707 -1078.82819119402 -0.000000004055 -1078.82819119418 -0.000000000164 -1078.82819119421 -0.000000000035 -1078.82819119421 0.000000000007 -1078.82819119 19 1.076066496331e+03 -4.573812759250e+03 1.404736549694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18058119e-01 -1.12536487e+00 -2.47138081e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.031075463 -0.007192306 0.015619612 0.035894657 0.011648808 -0.049514799 -0.031546925 -0.015807493 -0.012587734 -0.011524089 -0.007265411 0.024596247 0.026643360 -0.003791951 0.019641252 0.009292710 -0.047197432 0.019828617 0.001443549 -0.008625809 -0.057603768 -0.051258414 0.041435223 0.042248415 0.004840583 0.009479232 -0.004484272 0.008129430 -0.001652545 -0.010524318 -0.003817453 0.004181533 0.006709491 0.037046627 0.019696555 0.012143038 0.000220612 0.016487493 -0.006818751 -0.016033598 -0.005811232 0.000944633 0.000069118 0.002799184 -0.007911789 0.004169145 -0.001824453 0.001251376 -0.000654583 0.012783849 -0.001116178 0.011309285 -0.007282215 -0.000513476 0.004609981 -0.008014761 0.008501628 0.005086114 -0.006365461 0.000039311 -0.002844646 0.002319193 -0.000448535 0.057603768 0.019622330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1078.88474470597 -1078.88488683298 -0.000142127014 -1078.88486787218 0.000018960800 -1078.88489055751 -0.000022685334 -1078.88492779220 -0.000037234689 -1078.88492495785 0.000002834351 -1078.88492820345 -0.000003245598 -1078.88492824287 -0.000000039417 -1078.88492828320 -0.000000040329 -1078.88492828803 -0.000000004836 -1078.88492828829 -0.000000000255 -1078.88492828836 -0.000000000069 -1078.88492828834 0.000000000019 -1078.88492829 13 1.074696936575e+03 -4.544412409045e+03 1.391005164063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 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 -76.547547 -18.863465 -18.832302 -18.815578 -18.814462 -18.803948 -18.796359 -18.772090 -14.012616 -10.078926 -10.066028 -9.995750 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0.895226 0.904681 0.916420 0.954906 0.981382 1.011686 1.025485 1.064335 1.113828 1.137839 1.189627 1.271718 1.367213 1.407891 1.504174 1.531050 1.589688 1.653032 1.670838 1.753283 4.571775 4.607245 4.668282 6.124131 22.300394 22.416322 22.548257 22.603400 31.442071 41.380622 41.408960 41.427043 41.461022 41.483972 41.508547 41.534195 166.461879 106.133900 29.116554 29.115898 29.117531 29.116730 29.116476 29.116392 29.118450 22.049018 15.957276 15.957644 15.959404 15.955095 15.611313 14.679095 14.678046 14.675938 2.515929 2.493056 2.612697 2.850582 2.776436 2.860797 2.880449 1.778838 1.641132 1.845870 2.152648 1.900027 1.909995 1.883455 1.368117 1.665154 2.025710 1.783235 2.221338 1.675747 1.973099 1.981607 2.092533 2.020243 2.182289 1.815799 1.459211 2.323693 2.358273 2.384358 2.262376 2.472598 2.311633 2.420747 2.377052 2.356022 2.445792 1.795172 2.328976 2.870401 2.894414 2.568703 2.152197 2.367799 1.339634 2.013387 2.323879 2.347048 1.346250 2.088271 1.484682 1.972966 1.917348 1.862655 2.043761 1.693002 1.632621 1.634583 2.114030 2.273265 1.557127 1.772969 1.398651 2.112336 2.033642 2.201017 1.773203 2.178230 2.305278 1.996525 2.329749 2.527901 2.286523 2.618245 2.924073 2.320256 2.761897 2.770883 2.201181 2.408122 2.583598 2.552225 2.554180 2.572453 2.352433 2.381529 2.633920 2.675358 2.559965 2.611021 2.672191 2.819482 2.773343 2.737505 2.703523 2.654683 2.862909 2.705816 2.965011 2.972844 2.794361 2.764331 3.190513 2.873742 2.782097 2.918912 3.002881 3.162173 3.011847 2.869764 3.117479 3.129440 3.502403 4.697452 4.855365 4.730078 4.916105 5.202106 5.158790 5.305810 11.456039 11.481879 11.501610 25.376615 57.409905 57.398485 57.398066 57.382301 80.073290 105.856963 105.852667 105.852229 105.850009 105.842189 105.843400 105.844381 431.334856 1.074696936575D+03 PT3014.100S 2017-04-11T17:03:31.000+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 P O O O O O O O N C C C C H H H H H H H H 1.419555 -0.510468 -0.421801 -0.155683 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-0.04220 0.06703 0.15873 0.20708 -0.16601 0.02376 -0.03366 0.19723 -0.14754 -0.02970 0.02073 0.51756 0.27567 0.49826 -0.16756 0.93599 -0.73724 0.52458 -0.38088 -0.79419 0.60703 0.76068 0.47234 0.09235 -0.15104 -0.06747 -0.04980 0.12377 -0.13924 0.07474 0.05536 0.17892 0.07878 -0.11703 0.10711 -0.03444 0.07127 -0.02754 -0.08470 -0.04127 -0.02956 -0.05886 -0.23253 -0.06827 0.08809 0.12050 -0.10341 0.00394 0.00327 -0.00294 0.00176 0.00196 -0.03776 0.01495 0.00623 -0.01307 0.00150 0.00271 0.00906 -0.02201 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74226 1.22731 0.95383 1.02794 1.05297 0.21125 1.83042 1.82782 1.82971 0.16503 0.16625 0.16539 0.56420 0.52904 0.55746 0.23059 0.30745 0.21815 1.13248 0.85925 0.94492 0.94172 1.05412 1.17183 1.17077 0.35192 0.48156 0.40742 1.13231 0.85950 0.94150 0.89829 1.15896 1.07677 1.22208 0.42959 0.31543 0.46556 1.13257 0.85908 0.98366 0.85055 1.27003 1.02670 1.06954 0.41222 0.35542 0.21231 1.13256 0.85911 0.98253 0.84565 1.08941 1.22441 1.05648 0.24888 0.40947 0.34251 1.13232 0.85949 0.93553 0.95403 1.06852 1.08124 1.30143 0.34953 0.44392 0.56785 1.13238 0.85947 0.94261 0.94689 1.10473 1.27728 1.05212 0.36702 0.54148 0.42722 1.13278 0.85896 0.97558 1.00023 1.03517 1.17203 1.09208 0.39339 0.47656 0.42172 1.15924 0.83125 0.82861 0.75899 0.94901 1.18456 0.96457 0.19240 0.50566 0.18590 1.17435 0.81417 0.73295 0.58870 0.87454 0.83277 0.88846 0.06652 0.09435 0.14049 1.17427 0.81411 0.73028 0.65970 0.86063 0.89240 0.92690 0.11651 0.14720 0.14683 1.17471 0.81393 0.80990 0.26280 0.84360 0.73849 0.83249 0.06269 0.16538 0.05597 1.17479 0.81381 0.81747 0.26349 0.79678 0.83482 0.75814 0.07308 0.11325 0.14694 0.50865 0.19482 0.50128 0.21430 0.50654 0.24202 0.49828 0.20703 0.49551 0.21088 0.46187 0.12831 0.43999 0.11444 0.46674 0.13079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O O N C C C C H H H H H H H H 1.392922 -0.515975 -0.499989 -0.172091 -0.191019 -0.693853 -0.651204 -0.558480 -0.560178 -0.207300 -0.468840 0.240035 0.207434 0.296531 0.284416 0.251442 0.294690 0.293608 0.409818 0.445564 0.402470 0.00000 1.54678648e+00 5.10675725e-02 -1.48219296e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9315 0.1298 -3.7674 5.4467 -86.4946 -80.1857 -87.7114 -2.9938 6.9278 -1.8474 -1.6974 4.6115 -2.9141 -2.9938 6.9278 -1.8474 58.2478 11.0382 -0.4330 34.0549 33.8368 -63.2268 36.6876 1.3532 20.9533 10.5450 -2510.5309 -564.4025 -514.7136 -15.5740 193.8367 -130.8526 -5.6808 26.6188 -9.2526 -564.7088 -458.5247 -196.6948 1.1458 33.2473 -44.0032 0 -1078.8849283 4.822E-9 7.899E-5 -1.2619663,3.4285647,-2.1665984,-2.2257813,5.1506623,-1.3735312 C01 [X(C4H8N1O7P1)] 1.5467865 0.0510676 -1.482193 @ 0.000161740 0.000097082 0.000244524 -0.000081982 0.000175797 -0.000081513 0.000019472 -0.000003451 0.000051704 0.000016036 -0.000001770 -0.000093745 0.000062272 -0.000026419 0.000060638 -0.000003907 -0.000113080 -0.000043618 -0.000011104 -0.000133659 -0.000220793 -0.000053922 0.000010515 0.000070504 0.000049235 0.000001132 0.000033189 -0.000152890 -0.000092602 0.000116457 0.000052212 0.000068660 -0.000100281 -0.000002152 -0.000127245 0.000168137 -0.000087319 0.000010744 -0.000107939 0.000011132 -0.000000295 -0.000014486 -0.000002960 0.000002070 -0.000001044 0.000002449 0.000018953 -0.000015318 -0.000017418 0.000022804 -0.000017670 -0.000004129 -0.000002744 -0.000005755 0.000005072 0.000009624 -0.000043943 0.000054301 0.000007488 0.000001614 -0.000016138 0.000076394 -0.000000661 205.0190609999999 AuxInfo=1/0/N:11,10,12,13,9,4,3,5,6,7,8,2,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,13.4/rA:21P4OOO1O1OOO1NCCC3C3HHHHHHHH/rB:s1;;;;s1;s1;s1;;s9;s10;s2s4s11;s3s5s10;s10;s11;s11;s9;s9;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000000832 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C4H8NO7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.0190609999999 0 1 AuxInfo=1/0/N:11,10,12,13,9,4,3,5,6,7,8,2,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,13.4/rA:21P4OOO1O1OOO1NCCC3C3HHHHHHHH/rB:s1;;;;s1;s1;s1;;s9;s10;s2s4s11;s3s5s10;s10;s11;s11;s9;s9;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15437.inp" -scrdir="/scratch/" chk=000000832-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 000000832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000088 0.034356 0.010266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.465086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.8253695793 154 356 154 55 55 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 0 205.0190609999999 AuxInfo=1/0/N:11,10,12,13,9,4,3,5,6,7,8,2,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,13.4/rA:21P4OOO1O1OOO1NCCC3C3HHHHHHHH/rB:s1;;;;s1;s1;s1;;s9;s10;s2s4s11;s3s5s10;s10;s11;s11;s9;s9;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.794245 0.000000 3.807199 3.292834 0.000000 3.139695 2.349306 3.378586 0.000000 5.836484 4.789377 2.318659 4.373620 0.000000 1.684228 2.648646 2.727384 3.446963 5.007754 0.000000 1.714341 2.606212 4.655436 4.634882 6.650942 2.664274 0.000000 1.577215 2.927935 5.054892 3.495289 7.015214 2.815350 2.775546 0.000000 5.774209 4.208901 3.720135 4.796534 2.901478 5.631999 6.059675 7.085453 0.000000 4.409645 2.934704 2.484429 3.540023 2.492424 4.218997 4.895611 5.718175 1.457031 0.000000 4.074668 2.380560 3.213700 2.478400 3.379359 4.338515 4.862742 5.064917 2.477889 1.569204 0.000000 2.821296 1.417358 3.021900 1.241702 4.028218 3.260413 3.979654 3.624850 3.825897 2.561713 1.517457 0.000000 4.670762 3.611125 1.428369 3.589033 1.241919 3.951131 5.420534 5.929854 2.494474 1.546115 2.542199 3.040228 0.000000 3.849266 2.534784 2.567498 3.844933 3.281031 3.722341 4.019769 5.295612 2.099772 1.102882 2.168507 2.736032 2.165559 0.000000 4.396750 2.603313 4.151243 3.210840 4.299804 4.966045 4.908228 5.345619 2.621941 2.145947 1.102391 2.159335 3.464778 2.465376 0.000000 4.926434 3.329368 3.658714 2.635977 3.254251 5.090098 5.884340 5.751129 2.781709 2.215903 1.103076 2.145665 2.791972 3.094482 1.799043 0.000000 6.193764 4.757583 4.054909 5.623919 3.312529 5.946972 6.247071 7.610244 1.022652 2.105062 3.374926 4.603037 2.951858 2.347216 3.443084 3.786376 0.000000 6.477719 4.894946 4.093279 5.040289 2.682938 6.264070 6.934556 7.704870 1.024545 2.101698 2.834340 4.247530 2.703540 2.988038 3.097919 2.727466 1.704019 0.000000 4.463930 4.166999 0.996820 3.873768 2.388579 3.159689 5.411180 5.569713 4.453367 3.342726 4.028221 3.781676 1.992848 3.531758 5.031441 4.287660 4.760640 4.670163 0.000000 2.319724 2.570110 1.723350 3.216514 4.014397 1.012531 3.221985 3.590603 4.796745 3.398831 3.731817 2.908730 2.970181 3.012021 4.474625 4.436786 5.107452 5.380068 2.250615 0.000000 2.298297 3.287129 5.615800 5.236403 7.598966 3.473831 0.991455 2.830197 6.888494 5.766026 5.589868 4.654268 6.365635 4.902662 5.520455 6.597388 7.088486 7.769908 6.357066 4.138891 0.000000 C4H8NO7P 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 0 205.0190609999999 AuxInfo=1/0/N:11,10,12,13,9,4,3,5,6,7,8,2,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,13.4/rA:21P4OOO1O1OOO1NCCC3C3HHHHHHHH/rB:s1;;;;s1;s1;s1;;s9;s10;s2s4s11;s3s5s10;s10;s11;s11;s9;s9;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2308250 0.4032807 0.3926280 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= 4851 NPrTT= 24606 LenC2= 4413 LenP2D= 14706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.10D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1078.26712612745 -1078.38020898386 -0.113082856404 -1078.13075844226 0.249450541595 -1077.80653561914 0.324222823120 -1078.87276609192 -1.066230472775 -1078.84518391347 0.027582178443 -1078.87928992379 -0.034106010318 -1078.88464402242 -0.005354098633 -1078.88482005856 -0.000176036140 -1078.88485432054 -0.000034261981 -1078.88485651172 -0.000002191171 -1078.88494177873 -0.000085267014 -1078.88493828010 0.000003498632 -1078.88494213209 -0.000003851989 -1078.88494217570 -0.000000043610 -1078.88494220804 -0.000000032342 -1078.88494221085 -0.000000002814 -1078.88494221102 -0.000000000164 -1078.88494221105 -0.000000000029 -1078.88494221103 0.000000000015 -1078.88494221 20 1.074696902670e+03 -4.544412441663e+03 1.391005227203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.25D-15 1.52D-09 XBig12= 1.64D+02 5.23D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.25D-15 1.52D-09 XBig12= 1.06D+02 2.75D+00. 63 vectors produced by pass 2 Test12= 8.25D-15 1.52D-09 XBig12= 3.32D-01 7.72D-02. 63 vectors produced by pass 3 Test12= 8.25D-15 1.52D-09 XBig12= 2.07D-04 1.28D-03. 54 vectors produced by pass 4 Test12= 8.25D-15 1.52D-09 XBig12= 4.10D-08 1.79D-05. 11 vectors produced by pass 5 Test12= 8.25D-15 1.52D-09 XBig12= 2.48D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.52D-09 XBig12= 5.09D-16 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.777 3.172 80.024 -0.367 3.665 86.268 208.054 2.851 135.118 6.406 11.973 181.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.600S 2017-04-11T17:06:59.000+02:00 -76.54754 -18.86346 -18.83229 -18.81557 -18.81446 -18.80394 -18.79637 -18.77209 -14.01261 -10.07893 -10.06603 -9.99576 -9.94937 -6.51538 -4.73201 -4.73152 -4.73125 -1.06090 -1.03641 -0.99786 -0.98477 -0.95656 -0.94768 -0.90539 -0.85298 -0.74201 -0.67054 -0.62817 -0.58892 -0.54946 -0.51655 -0.51178 -0.48671 -0.47181 -0.45491 -0.44531 -0.43685 -0.42480 -0.41945 -0.41136 -0.40092 -0.37918 -0.36337 -0.35972 -0.34639 -0.33243 -0.32619 -0.31416 -0.30013 -0.29972 -0.28117 -0.26721 -0.26320 -0.25755 -0.22156 -0.10002 -0.08869 -0.07661 -0.01649 -0.00262 0.01168 0.03438 0.05047 0.07491 0.08033 0.08775 0.09473 0.11720 0.12742 0.14536 0.14810 0.15792 0.17247 0.17927 0.18913 0.22498 0.25137 0.27020 0.29377 0.29942 0.32645 0.33062 0.35490 0.36253 0.37350 0.38700 0.39559 0.41933 0.44022 0.44673 0.45353 0.47137 0.47810 0.49673 0.52320 0.55091 0.55656 0.58276 0.59831 0.61480 0.62571 0.63592 0.64974 0.67467 0.70468 0.72718 0.73117 0.75025 0.75904 0.78247 0.78719 0.80615 0.81123 0.83154 0.84107 0.87498 0.88301 0.89522 0.90467 0.91642 0.95491 0.98138 1.01167 1.02548 1.06434 1.11382 1.13783 1.18960 1.27172 1.36721 1.40792 1.50419 1.53105 1.58969 1.65304 1.67083 1.75331 4.57178 4.60724 4.66828 6.12413 22.30039 22.41632 22.54825 22.60339 31.44208 41.38063 41.40896 41.42705 41.46102 41.48397 41.50854 41.53420 166.46188 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 P O O O O O O O N C C C C H H H H H H H H 1.392881 -0.516018 -0.500012 -0.172112 -0.191014 -0.693829 -0.651243 -0.558439 -0.560144 -0.207513 -0.469007 0.240239 0.207515 0.296631 0.284447 0.251498 0.294677 0.293612 0.409818 0.445548 0.402465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O O O N C C C C 1.392881 -0.516018 -0.090195 -0.172112 -0.191014 -0.248281 -0.248779 -0.558439 0.028145 0.089118 0.066938 0.240239 0.207515 0.00000 -1.59476289e+00 -1.37256842e-01 -1.42474115e+00 1.24776571e+02 3.17156671e+00 8.00241114e+01 -3.67449779e-01 3.66491496e+00 8.62675632e+01 -9.2775 -0.0016 0.0005 0.0017 1.9322 7.0868 33.9324 56.3642 68.4020 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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