Gaussian 09 GINC-KIMIK2025 CBGUSER 000155276 EM64L-G09RevD.01 31-Aug-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 80.0449 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25748.inp" -scrdir="/scratch/" chk=000155276.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 000155276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 4 4 4 5 5 5 6 6 6 3 3 4 6 5 7 8 9 10 11 12 13 14 1.2368 1.3163 1.4697 1.466 1.5193 1.0983 1.0972 1.0956 1.0952 1.0955 1.0964 1.0974 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 2 2 2 5 5 7 4 4 4 9 9 10 2 2 2 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 6 6 2 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 114.065 112.0039 109.445 111.2098 111.1776 111.4634 109.4419 109.2111 108.0344 107.3788 111.4295 112.4518 109.6789 108.558 107.4358 107.0705 110.5661 111.244 112.3527 106.1585 108.1543 108.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 1 1 5 7 8 5 7 8 12 13 14 12 13 14 9 10 11 9 10 11 9 10 11 144.9959 -89.9951 -55.0597 67.0473 -174.324 178.583 -59.31 59.3187 175.0509 57.3553 -64.0113 -57.4262 -175.1218 63.5116 -54.7061 67.4434 -173.5369 -178.1108 -55.9613 63.0584 65.3958 -172.4547 -53.435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1362 LenP2D= 5263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 6.35D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00116 0.00448 0.00698 0.03695 0.04334 0.05553 0.05699 0.05837 0.07388 0.07644 0.09645 0.13167 0.14535 0.15661 0.15917 0.15987 0.16305 0.17119 0.18571 0.23805 0.28292 0.30684 0.31786 0.33611 0.33959 0.33993 0.34112 0.34217 0.34242 0.34250 0.34518 0.36254 0.39374 0.52725 0.80343 RFO step: Lambda=-1.34286689D-09. 1 2 0.00072613 0.00000049 0.00000048 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.43489 2.62123 2.79592 2.78164 2.90424 2.09707 2.09708 2.08225 2.08228 2.08800 2.08918 2.08447 2.08942 2.05080 2.14556 2.08682 2.00671 1.99113 1.88193 1.88292 1.91955 1.91989 1.86362 1.94728 1.94657 1.89467 1.87828 1.89796 1.89803 1.92930 1.87493 1.93003 1.91473 1.90133 1.91342 3.14090 0.00072 0.00892 2.14651 -2.12982 -3.13403 -0.99644 1.01041 2.09840 0.00975 -2.07772 -1.04175 -3.13040 1.06531 -1.05365 1.04750 3.13835 3.11267 -1.06937 1.02147 1.06476 -3.11728 -1.02643 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00009 -0.00003 -0.00004 -0.00009 -0.00004 0.00009 -0.00011 -0.00011 -0.00032 -0.00030 -0.00030 -0.00031 -0.00030 -0.00030 -0.00174 -0.00167 -0.00175 -0.00175 -0.00168 -0.00176 0.00016 0.00016 0.00017 0.00012 0.00012 0.00013 0.00014 0.00014 0.00016 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00009 0.00010 0.00010 0.00012 0.00012 0.00012 0.00003 0.00003 0.00004 0.00000 0.00001 0.00002 0.00010 0.00010 0.00009 0.00010 0.00009 0.00009 0.00011 0.00010 0.00010 -0.00002 0.00004 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00004 -0.00003 -0.00009 -0.00003 0.00009 -0.00012 -0.00015 -0.00022 -0.00020 -0.00020 -0.00020 -0.00018 -0.00017 -0.00172 -0.00164 -0.00171 -0.00174 -0.00167 -0.00174 0.00026 0.00025 0.00026 0.00021 0.00021 0.00022 0.00025 0.00024 0.00025 2.43487 2.62127 2.79590 2.78160 2.90424 2.09708 2.09707 2.08225 2.08227 2.08800 2.08920 2.08447 2.08942 2.05077 2.14558 2.08683 2.00672 1.99115 1.88197 1.88292 1.91954 1.91986 1.86361 1.94726 1.94658 1.89466 1.87828 1.89796 1.89804 1.92940 1.87489 1.93000 1.91465 1.90130 1.91351 3.14078 0.00057 0.00870 2.14631 -2.13002 -3.13423 -0.99662 1.01024 2.09669 0.00811 -2.07943 -1.04350 -3.13207 1.06357 -1.05339 1.04776 3.13861 3.11288 -1.06916 1.02170 1.06500 -3.11703 -1.02618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.002673 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.748496e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 4 4 4 5 5 5 6 6 6 3 3 4 6 5 7 8 9 10 11 12 13 14 1.2885 1.3871 1.4795 1.472 1.5369 1.1097 1.1097 1.1019 1.1019 1.1049 1.1055 1.1031 1.1057 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 4 1 2 2 2 5 5 7 4 4 4 9 9 10 2 2 2 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 6 6 2 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 117.5022 122.9317 119.5661 114.9759 114.0835 107.8269 107.8833 109.982 110.0014 106.7773 111.5709 111.5303 108.5568 107.6175 108.7449 108.7488 110.5409 107.4254 110.5828 109.7061 108.9383 109.6308 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 4 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 7 7 7 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 1 1 5 7 8 5 7 8 12 13 14 12 13 14 9 10 11 9 10 11 9 10 179.9602 0.041 0.5112 122.9859 -122.0298 -179.5667 -57.092 57.8923 120.2296 0.5589 -119.0447 -59.688 -179.3588 61.0377 -60.3695 60.0176 179.8141 178.3426 -61.2704 58.5261 61.0062 -178.6067 -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 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.107208 0.000000 1.236841 1.316271 0.000000 3.353990 1.469692 2.338856 0.000000 3.658203 2.466116 2.833871 1.519335 0.000000 2.920024 1.465951 2.308138 2.396556 3.757196 0.000000 3.895676 2.132497 2.707594 1.098306 2.147749 2.661009 0.000000 4.131514 2.106486 3.257966 1.097190 2.131753 2.630145 1.769172 0.000000 3.593303 2.703399 3.107441 2.173703 1.095582 4.063376 3.071327 2.519312 0.000000 3.475145 2.816398 2.661360 2.186046 1.095197 4.158187 2.492053 3.064741 1.778626 0.000000 4.749751 3.406455 3.871312 2.151633 1.095512 4.541043 2.496230 2.415347 1.766270 1.761818 0.000000 3.808899 2.116712 3.245788 2.630578 4.043634 1.096442 2.981854 2.385343 4.268198 4.678705 4.665627 0.000000 2.762502 2.125813 2.596748 3.365611 4.582095 1.097388 3.695847 3.620447 4.732642 4.889587 5.464372 1.753896 0.000000 3.486432 2.139361 2.661108 2.706479 4.121558 1.097382 2.503268 3.054641 4.665658 4.383036 4.800278 1.776575 1.776874 0.000000 5.0411402 3.1225147 2.0787018 -9.88807 -1.09451 -0.90476 -0.70979 -0.68722 -0.59888 -0.51357 -0.47304 -0.44984 -0.44487 -0.39762 -0.38710 -0.36613 -0.35198 -0.33645 -0.32778 -0.31706 -0.21407 -0.17516 -0.12168 0.07980 0.08593 0.10168 0.11691 0.14382 0.15421 0.16443 0.16910 0.17487 0.18311 0.19993 0.22236 0.22838 0.24737 0.25933 0.27773 0.29066 0.32501 0.33695 0.36076 0.39523 0.44943 0.47510 0.51916 0.56284 0.59482 0.64651 0.65873 0.68307 0.71093 0.77115 0.82044 0.87717 0.93383 0.95692 1.01375 1.06232 1.08011 1.09551 1.13454 1.19748 1.21923 1.27275 1.43478 1.63045 22.50513 22.55972 22.63444 31.31461 31.49578 41.46910 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 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 -18.79433 -14.11062 -14.04140 -9.93938 -9.93684 -9.88807 -1.09451 -0.90476 -0.70979 -0.68722 -0.59888 -0.51357 -0.47304 -0.44984 -0.44487 -0.39762 -0.38710 -0.36613 -0.35198 -0.33645 -0.32778 -0.31706 -0.21407 -0.17516 -0.12168 0.07980 0.08593 0.10168 0.11691 0.14382 0.15421 0.16443 0.16910 0.17487 0.18311 0.19993 0.22236 0.22838 0.24737 0.25933 0.27773 0.29066 0.32501 0.33695 0.36076 0.39523 0.44943 0.47510 0.51916 0.56284 0.59482 0.64651 0.65873 0.68307 0.71093 0.77115 0.82044 0.87717 0.93383 0.95692 1.01375 1.06232 1.08011 1.09551 1.13454 1.19748 1.21923 1.27275 1.43478 1.63045 22.50513 22.55972 22.63444 31.31461 31.49578 41.46910 0.58051 0.00000 0.00000 0.00000 0.00001 0.00000 -0.09002 0.06692 -0.02932 -0.04001 0.02400 -0.04119 0.00440 -0.06050 -0.01228 -0.01078 0.00774 -0.01633 -0.01007 -0.00231 -0.00491 0.00279 0.00424 0.00830 0.00308 -0.00240 0.00283 0.01754 0.00032 0.00992 -0.01655 0.00663 0.00555 -0.00019 0.00500 -0.00701 -0.00267 0.02087 0.03577 0.04170 -0.00532 -0.00602 -0.00842 -0.00096 0.01988 0.01207 -0.01362 -0.00646 -0.01748 0.01246 -0.00310 0.00407 0.00126 0.01047 0.00471 0.00942 0.00181 0.00758 -0.00974 -0.00372 -0.00718 -0.00481 -0.00037 0.00259 0.00011 0.01634 -0.04568 0.01461 0.00898 0.14080 -0.00108 0.00115 0.00202 -0.01694 0.00037 -1.73054 0.45934 0.00007 0.00003 0.00000 0.00003 -0.00001 -0.11962 0.08917 -0.03923 -0.05353 0.03214 -0.05513 0.00593 -0.08087 -0.01638 -0.01441 0.01035 -0.02169 -0.01325 -0.00301 -0.00652 0.00361 0.00597 0.01184 0.00433 -0.00337 0.00376 0.02316 0.00027 0.01349 -0.02236 0.00889 0.00735 -0.00060 0.00668 -0.00929 -0.00375 0.02811 0.04779 0.05667 -0.00722 -0.00752 -0.01186 -0.00078 0.02637 0.01582 -0.01987 -0.00823 -0.02269 0.01967 -0.00522 0.00374 0.00211 0.01472 0.00701 0.01498 0.00290 0.01247 -0.01530 -0.00638 -0.01170 -0.00757 -0.00021 0.00421 0.00046 0.02635 -0.07495 0.02370 0.01483 0.23626 0.00022 -0.00021 -0.00041 0.01178 -0.00034 1.88498 0.00865 -0.00032 -0.00030 0.00007 -0.00033 0.00008 0.34837 -0.26070 0.11660 0.15916 -0.09584 0.16404 -0.01794 0.23744 0.04804 0.04260 -0.03038 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13269 0.85890 0.99292 0.90901 1.01037 1.08112 1.22048 0.26290 0.35756 0.36660 1.15936 0.83070 0.85871 0.67042 0.94489 0.92205 1.18230 0.08157 0.04617 0.34109 1.16021 0.82978 0.94810 0.85029 0.83285 0.87709 1.06111 0.09350 0.10561 0.19937 1.17430 0.81422 0.73898 0.58435 0.77427 0.92754 0.95039 0.03920 0.12382 0.19061 1.17419 0.81434 0.72579 0.68091 0.91331 0.88336 0.93796 0.19804 0.14216 0.23192 1.17422 0.81434 0.73595 0.68515 0.93579 0.80636 0.96207 0.20458 0.13257 0.20227 0.51701 0.26613 0.51632 0.26067 0.51151 0.25465 0.51183 0.24215 0.51308 0.27328 0.51294 0.24520 0.51154 0.22947 0.51396 0.25956 -2.1852 -3.2246 -0.2492 3.9032 -36.6649 -35.7303 -38.4849 -3.9252 -0.7151 0.3081 0.2951 1.2298 -1.5249 -3.9252 -0.7151 0.3081 5.6352 1.4786 0.4723 1.1135 -4.9253 -0.5229 2.4232 1.1366 1.9778 0.1161 -434.2292 -277.8001 -67.7682 6.7038 -0.0247 10.7799 -4.8880 -0.3002 2.4144 -126.3688 -86.0975 -55.1160 -2.8693 -0.4447 4.6946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.256885 0.000000 1.288491 1.387094 0.000000 3.603747 1.479539 2.451215 0.000000 4.040995 2.531150 2.752664 1.536856 0.000000 2.732202 1.471979 2.512116 2.550485 3.902089 0.000000 4.229068 2.103761 3.177379 1.109721 2.181517 2.786679 0.000000 4.225393 2.104497 3.172248 1.109727 2.181771 2.793295 1.781550 0.000000 3.923044 2.826054 2.708874 2.195734 1.101878 4.227060 3.108386 2.547763 0.000000 3.922688 2.822830 2.710697 2.195237 1.101893 4.220389 2.548564 3.108273 1.778555 0.000000 5.135730 3.458717 3.847593 2.159537 1.104920 4.701844 2.487299 2.489458 1.793733 1.793789 0.000000 3.498017 2.128601 3.236293 2.844429 4.262784 1.105545 3.174071 2.634723 4.481022 4.815702 4.934743 0.000000 2.225333 2.087082 2.558848 3.447465 4.616084 1.103055 3.763703 3.762553 4.797658 4.795505 5.532680 1.805924 0.000000 3.485908 2.129223 3.230160 2.854707 4.264730 1.105674 2.639237 3.200559 4.823186 4.469250 4.939899 1.799496 1.805195 0.000000 5.4388010 2.7374592 1.8865481 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= 75 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1360 LenP2D= 5227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.56D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.172335723250 -303.220497602051 -0.048161878802 -303.181432145343 0.039065456709 -303.144778629827 0.036653515516 -303.318789020286 -0.174010390459 -303.325848758814 -0.007059738528 -303.327517527305 -0.001668768491 -303.327543429811 -0.000025902507 -303.327551656316 -0.000008226505 -303.327582481629 -0.000030825313 -303.327582335123 0.000000146506 -303.327582502090 -0.000000166967 -303.327582539100 -0.000000037010 -303.327582542228 -0.000000003128 -303.327582543854 -0.000000001627 -303.327582543867 -0.000000000013 -303.327582543871 -0.000000000004 -303.327582544 17 3.026193292130e+02 -1.210127784323e+03 3.535469547058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 939524096 MDV= 935205078 LenX= 935205078 LenY= 935198861 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.59729495e-01 -1.26864464e+00 -9.80569341e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 6 6 6 1 1 1 1 1 1 1 1 0.062670404 0.024823108 0.015991995 -0.051231948 -0.090967655 0.040428828 -0.014435997 0.072660713 -0.057721466 -0.011919238 0.009247025 -0.008680160 -0.006972649 0.005868626 -0.000014149 0.021049789 -0.016090914 0.020162819 -0.000856626 -0.004661353 -0.009743067 0.005396117 -0.005344619 0.004225886 0.001931602 0.001841812 0.005075789 0.003491859 0.003178412 -0.002778490 -0.006540322 -0.001333541 -0.000798216 -0.003760362 -0.000712481 0.002502289 0.003538192 0.002262614 0.000702692 -0.002360821 -0.000771747 -0.009354749 0.090967655 0.025857599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -303.389496789981 -303.389531441921 -0.000034651940 -303.389531199841 0.000000242080 -303.389531483908 -0.000000284067 -303.389603138550 -0.000071654642 -303.389603102793 0.000000035757 -303.389603157585 -0.000000054792 -303.389603154056 0.000000003529 -303.389603169901 -0.000000015846 -303.389603169979 -0.000000000077 -303.389603169979 0.000000000000 -303.389603170 11 3.020307967504e+02 -1.196632185839e+03 3.472864209119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 939524096 MDV= 935205078 LenX= 935205078 LenY= 935198861 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= 2926 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 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 -18.766029 -14.100700 -14.065080 -9.953296 -9.935744 -9.897527 -1.029213 -0.874369 -0.705562 -0.684998 -0.603753 -0.506312 -0.457494 -0.449850 -0.438942 -0.394207 -0.370942 -0.359496 -0.343346 -0.338945 -0.323261 -0.311807 -0.222085 -0.178009 -0.081915 0.070500 0.076225 0.085990 0.099759 0.138877 0.156302 0.158414 0.159183 0.163617 0.181128 0.183761 0.205199 0.216735 0.217104 0.241898 0.264647 0.299748 0.309660 0.311450 0.353003 0.401166 0.426527 0.476640 0.518922 0.569959 0.598284 0.644254 0.679860 0.710096 0.748854 0.789298 0.866079 0.903564 0.944306 0.963035 1.000230 1.081270 1.083550 1.084790 1.097131 1.149814 1.195016 1.228792 1.422604 1.647528 22.475301 22.549358 22.614918 31.296378 31.436889 41.506820 29.117445 22.049624 22.046240 15.959328 15.957243 15.956987 2.437266 2.177397 1.498114 1.888927 1.531361 1.827646 1.304760 1.046270 2.039889 1.041883 1.329168 1.616364 1.263099 1.232410 1.084774 2.067804 2.025259 2.516137 2.468090 1.175857 1.542731 1.813354 1.262966 1.638747 1.040590 1.119921 1.181470 1.336688 1.128445 1.138779 1.800110 2.106406 1.098035 1.944130 1.342954 1.490009 2.281214 1.312822 1.903730 3.002707 2.357185 2.313337 1.984521 2.340181 2.384122 2.195610 2.206865 2.537830 2.589730 2.316338 3.055801 3.028174 3.111518 2.614408 2.491855 2.528072 2.543870 2.648387 2.582964 2.862013 3.267271 3.115763 3.408516 4.961088 57.400023 57.401935 57.381725 80.097330 80.055864 105.846846 3.020307967504D+02 PT642.600S 2017-08-31T21:28:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.192566 -0.037257 0.042082 -0.317681 -0.701981 -0.653303 0.216854 0.223014 0.233838 0.246019 0.213644 0.241862 0.258985 0.226487 0.00000 -9.89753 -1.02921 -0.87437 -0.70556 -0.68500 -0.60375 -0.50631 -0.45749 -0.44985 -0.43894 -0.39421 -0.37094 -0.35950 -0.34335 -0.33894 -0.32326 -0.31181 -0.22208 -0.17801 -0.08191 0.07050 0.07623 0.08599 0.09976 0.13888 0.15630 0.15841 0.15918 0.16362 0.18113 0.18376 0.20520 0.21673 0.21710 0.24190 0.26465 0.29975 0.30966 0.31145 0.35300 0.40117 0.42653 0.47664 0.51892 0.56996 0.59828 0.64425 0.67986 0.71010 0.74885 0.78930 0.86608 0.90356 0.94431 0.96304 1.00023 1.08127 1.08355 1.08479 1.09713 1.14981 1.19502 1.22879 1.42260 1.64753 22.47530 22.54936 22.61492 31.29638 31.43689 41.50682 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 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 -18.76603 -14.10070 -14.06508 -9.95330 -9.93574 -9.89753 -1.02921 -0.87437 -0.70556 -0.68500 -0.60375 -0.50631 -0.45749 -0.44985 -0.43894 -0.39421 -0.37094 -0.35950 -0.34335 -0.33894 -0.32326 -0.31181 -0.22208 -0.17801 -0.08191 0.07050 0.07623 0.08599 0.09976 0.13888 0.15630 0.15841 0.15918 0.16362 0.18113 0.18376 0.20520 0.21673 0.21710 0.24190 0.26465 0.29975 0.30966 0.31145 0.35300 0.40117 0.42653 0.47664 0.51892 0.56996 0.59828 0.64425 0.67986 0.71010 0.74885 0.78930 0.86608 0.90356 0.94431 0.96304 1.00023 1.08127 1.08355 1.08479 1.09713 1.14981 1.19502 1.22879 1.42260 1.64753 22.47530 22.54936 22.61492 31.29638 31.43689 41.50682 0.58055 0.00000 0.00000 0.00000 0.00000 0.00001 -0.09049 0.06358 -0.01998 0.04974 0.02411 -0.04142 0.01305 -0.00058 -0.05607 -0.00013 0.02600 -0.00008 -0.00081 -0.00995 -0.00006 -0.01449 -0.00003 -0.00567 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1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13271 0.85894 0.98545 0.93035 0.92198 1.35191 1.02817 0.20535 0.49175 0.39260 1.15942 0.83089 0.85142 0.65745 0.96285 0.91701 1.12823 0.09939 0.04942 0.39940 1.16049 0.82963 0.95973 0.85491 0.94447 0.96584 0.77766 0.01569 0.18542 0.24385 1.17433 0.81433 0.73811 0.59686 0.75036 0.93019 0.94947 0.02960 0.12139 0.18580 1.17422 0.81437 0.72638 0.68393 0.90475 0.87061 0.94023 0.19572 0.11763 0.23827 1.17421 0.81447 0.73348 0.69100 0.93297 0.82240 0.94736 0.18197 0.12132 0.20345 0.51226 0.26722 0.51226 0.26670 0.50843 0.25309 0.50841 0.25356 0.50900 0.28639 0.50816 0.25583 0.49933 0.22441 0.50808 0.25525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.299216 -0.055472 0.062304 -0.290457 -0.666112 -0.622638 0.220515 0.221034 0.238477 0.238027 0.204601 0.236013 0.276258 0.236667 0.00000 -1.22517171e+00 -1.33743704e+00 -2.77373524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1141 -3.3994 -0.7050 4.6638 -39.4438 -36.6022 -36.1272 -3.8013 -1.0363 -0.6472 -2.0528 0.7889 1.2638 -3.8013 -1.0363 -0.6472 -4.8986 3.2527 -6.5499 1.0995 -4.1868 -4.4384 2.7811 2.4350 -3.0260 -1.0889 -514.1974 -279.3887 -58.6236 9.6954 -16.6961 17.7551 -16.5177 -13.4588 -10.8679 -136.3287 -95.4095 -51.3484 -6.6939 -6.3368 7.4754 0 -303.3896032 9.776E-9 6.378E-6 -1.5261705,0.5865367,0.9396338,-2.8261523,-0.7704495,-0.4811433 C01 [X(C3H8N2O1)] -1.2251717 -1.337437 -0.2773735 @ -0.000007904 0.000011581 0.000002287 0.000000228 -0.000016171 0.000003980 0.000004657 0.000011421 -0.000002075 0.000011917 -0.000003865 0.000002100 -0.000005417 -0.000001268 -0.000005267 -0.000005148 0.000012353 0.000005357 0.000002391 -0.000006354 -0.000001012 0.000000070 0.000000722 -0.000001564 -0.000004148 -0.000001847 -0.000007296 -0.000005071 -0.000006734 -0.000006954 -0.000002596 -0.000008539 -0.000004994 0.000003933 0.000002008 0.000007620 -0.000000231 0.000010831 0.000003276 0.000007318 -0.000004140 0.000004542 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000155276 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 80.0449 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21727.inp" -scrdir="/scratch/" chk=000155276-Freq.chk nprocshared=8 mem=21GB #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 000155276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000256 0.000062 0.020601 0.008116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.821728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 243.9253594104 76 176 76 24 24 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.256885 0.000000 1.288491 1.387094 0.000000 3.603747 1.479538 2.451215 0.000000 4.040995 2.531149 2.752664 1.536856 0.000000 2.732202 1.471980 2.512117 2.550485 3.902089 0.000000 4.229068 2.103761 3.177379 1.109721 2.181517 2.786679 0.000000 4.225393 2.104497 3.172248 1.109727 2.181771 2.793296 1.781550 0.000000 3.923044 2.826053 2.708873 2.195734 1.101878 4.227059 3.108385 2.547762 0.000000 3.922688 2.822830 2.710697 2.195237 1.101893 4.220390 2.548564 3.108273 1.778555 0.000000 5.135729 3.458717 3.847593 2.159537 1.104920 4.701844 2.487298 2.489457 1.793732 1.793789 0.000000 3.498017 2.128602 3.236294 2.844430 4.262785 1.105546 3.174072 2.634724 4.481022 4.815703 4.934743 0.000000 2.225334 2.087083 2.558849 3.447466 4.616085 1.103055 3.763703 3.762554 4.797658 4.795506 5.532681 1.805924 0.000000 3.485908 2.129223 3.230161 2.854707 4.264731 1.105674 2.639238 3.200559 4.823185 4.469250 4.939899 1.799496 1.805195 0.000000 C3H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:;s1s2;s2;s4;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 5.4388007 2.7374590 1.8865480 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= 1378 NPrTT= 6936 LenC2= 1360 LenP2D= 5227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.56D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.212401585174 -303.229984667327 -0.017583082153 -303.264502754383 -0.034518087056 -302.943196669365 0.321306085018 -303.375006774758 -0.431810105393 -303.384041462676 -0.009034687918 -303.389555856659 -0.005514393983 -303.389666731337 -0.000110874678 -303.389672482436 -0.000005751099 -303.389583643078 0.000088839358 -303.389582606907 0.000001036171 -303.389583722816 -0.000001115910 -303.389583741771 -0.000000018954 -303.389583745891 -0.000000004121 -303.389583746747 -0.000000000855 -303.389583746758 -0.000000000011 -303.389583746760 -0.000000000002 -303.389583747 17 3.020309612753e+02 -1.196632480880e+03 3.472865764472e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5218001. IVT= 37098 IEndB= 37098 NGot= 2818572288 MDV= 2814252990 LenX= 2814252990 LenY= 2814246773 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5199097. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.77D-15 2.22D-09 XBig12= 1.08D+02 7.88D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.77D-15 2.22D-09 XBig12= 1.35D+02 3.89D+00. 42 vectors produced by pass 2 Test12= 2.77D-15 2.22D-09 XBig12= 3.55D-01 1.22D-01. 42 vectors produced by pass 3 Test12= 2.77D-15 2.22D-09 XBig12= 9.18D-05 2.12D-03. 20 vectors produced by pass 4 Test12= 2.77D-15 2.22D-09 XBig12= 4.12D-09 1.29D-05. 2 vectors produced by pass 5 Test12= 2.77D-15 2.22D-09 XBig12= 2.93D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.238 -6.598 59.693 0.044 0.018 36.541 117.034 -41.323 124.150 0.094 0.050 56.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.900S 2017-08-31T21:29:43.000+02:00 -18.76602 -14.10070 -14.06507 -9.95329 -9.93574 -9.89752 -1.02921 -0.87436 -0.70556 -0.68499 -0.60375 -0.50631 -0.45749 -0.44984 -0.43894 -0.39420 -0.37094 -0.35949 -0.34335 -0.33894 -0.32326 -0.31180 -0.22208 -0.17800 -0.08191 0.07051 0.07624 0.08599 0.09977 0.13888 0.15632 0.15842 0.15918 0.16363 0.18113 0.18377 0.20522 0.21674 0.21714 0.24192 0.26466 0.29976 0.30967 0.31150 0.35302 0.40117 0.42655 0.47665 0.51892 0.56995 0.59830 0.64426 0.67987 0.71009 0.74885 0.78936 0.86608 0.90356 0.94431 0.96304 1.00024 1.08126 1.08356 1.08480 1.09714 1.14981 1.19502 1.22880 1.42261 1.64755 22.47531 22.54937 22.61492 31.29638 31.43690 41.50683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.299224 -0.055506 0.062281 -0.290305 -0.666088 -0.622531 0.220478 0.220996 0.238460 0.238015 0.204594 0.235973 0.276227 0.236629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N C C C -0.299224 -0.055506 0.062281 0.151169 0.014982 0.126298 0.00000 -1.03616025e+00 1.51440060e+00 1.05542218e-04 6.22379932e+01 -6.59768839e+00 5.96927732e+01 4.40682832e-02 1.82495896e-02 3.65411292e+01 -16.1870 -12.3097 -11.2879 0.0007 0.0011 0.0014 51.9315 76.2263 186.5315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7496 76.1709 186.5246 233.0850 282.9573 340.5537 372.2895 452.7441 624.8365 799.4989 802.9020 912.6970 1033.4856 1064.0326 1087.9042 1139.7364 1172.0034 1263.7045 1265.2853 1334.7132 1370.1250 1400.2170 1404.3435 1460.8019 1467.2974 1478.4491 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