Gaussian 09 GINC-KIMIK2019 CBGUSER 000081485 EM64L-G09RevD.01 11-Jun-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 134.07569999999998 1 1 AuxInfo=1/0/N:9,7,10,8,4,6,2,3,5,1/CRV:1.3,2.3,3.3,4.3,6.1,8.2,9.2,10.1/rA:14O1NN2NN2N1C3C3C3C3HHHH/rB:;;;;s5;s2;s3s5s7;s2s3;s1s4s7;s2;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16241.inp" -scrdir="/scratch/" chk=000081485.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 000081485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 4 4 5 5 7 7 9 10 7 9 11 8 9 10 13 14 6 8 8 10 12 1.256 1.3665 1.3672 1.0112 1.3724 1.3146 1.4025 1.0143 1.0148 1.0236 1.4485 1.3751 1.4261 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 10 10 13 2 2 8 3 3 5 2 2 3 1 1 4 2 2 2 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 9 13 14 14 8 10 10 5 7 7 3 12 12 4 7 7 107.4426 126.8207 125.7367 104.7516 123.3041 120.3479 116.348 104.8344 124.8935 130.2721 123.8508 111.1671 124.9821 111.8042 122.1022 126.0936 117.1162 124.6613 118.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 6 6 5 5 8 8 1 1 -1 -2 179.9992 estimate D2E/DX2|estimate D2E/DX2 179.99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 11 11 7 7 11 11 9 9 8 8 13 13 14 14 2 2 10 10 2 2 8 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 9 9 10 10 10 10 8 8 8 8 10 10 10 10 8 10 8 10 3 12 3 12 5 7 2 12 1 7 1 7 3 5 3 5 1 4 1 4 -0.0192 -179.9909 179.9832 0.0116 -0.0049 -179.9962 179.9927 0.0014 -179.96 -0.0396 0.0268 -179.9823 -179.4937 -0.5081 0.5394 179.525 0.0367 179.9561 -179.9937 -0.0744 178.8682 -0.0341 -1.0959 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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= 2346 NPrTT= 12468 LenC2= 2242 LenP2D= 8412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.29D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01657 0.01660 0.01735 0.02035 0.02130 0.02206 0.02293 0.02340 0.02428 0.04435 0.06710 0.10498 0.15263 0.15915 0.15989 0.16049 0.21120 0.22513 0.23864 0.25013 0.25744 0.30954 0.35912 0.37401 0.40630 0.43474 0.45215 0.45270 0.45761 0.46838 0.48460 0.52452 0.52969 0.60987 0.81503 1.63381 RFO step: Lambda=-7.11381994D-07. 1 2 0.00075468 0.00000037 0.00000106 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.40419 2.61054 2.66080 1.93453 2.64385 2.53169 2.57956 1.92718 1.93418 2.18432 2.58601 2.68175 2.83194 2.05597 1.89930 2.21338 2.17050 1.80756 2.17959 2.05369 2.04991 1.79520 2.34689 2.14110 2.11914 1.97274 2.19131 1.94998 2.15184 2.18137 2.17569 2.00853 2.09896 3.26984 3.14175 0.00000 -3.14038 3.14051 0.00012 -0.00020 3.14158 -3.14073 0.00104 3.14084 -0.00030 0.00030 -3.14148 3.13886 -0.00310 -0.00050 3.14073 0.00019 -3.14094 3.14076 -0.00037 3.13661 -0.00465 -0.00359 3.13834 0.00016 -0.00004 0.00035 0.00004 0.00022 -0.00009 -0.00025 -0.00003 0.00008 -0.00032 -0.00011 0.00013 -0.00005 0.00001 -0.00009 0.00008 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00009 0.00006 -0.00014 0.00002 -0.00004 0.00003 0.00006 -0.00008 0.00001 -0.00009 0.00000 0.00008 -0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00010 0.00006 0.00002 0.00005 0.00007 -0.00014 0.00000 0.00003 0.00001 0.00005 0.00009 0.00005 0.00001 -0.00001 0.00005 -0.00004 0.00009 0.00005 -0.00009 0.00005 0.00005 0.00002 -0.00007 0.00002 -0.00009 0.00007 -0.00004 0.00001 0.00004 0.00001 0.00000 0.00001 0.00017 -0.00013 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00008 0.00000 0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00004 0.00004 0.00015 -0.00027 0.00073 0.00007 0.00054 -0.00034 -0.00039 -0.00006 0.00013 -0.00009 -0.00048 0.00025 -0.00019 0.00001 -0.00035 0.00036 -0.00001 -0.00017 0.00003 -0.00019 0.00016 0.00030 0.00016 -0.00046 -0.00009 -0.00012 0.00021 0.00034 -0.00048 0.00014 -0.00036 0.00005 0.00031 -0.00080 0.00011 -0.00045 -0.00051 0.00008 0.00001 0.00070 0.00012 0.00019 -0.00039 0.00034 0.00031 -0.00059 -0.00001 0.00019 0.00076 -0.00014 0.00043 0.00010 0.00006 0.00015 0.00012 0.00106 0.00054 0.00099 0.00047 0.00017 -0.00017 0.00078 0.00009 0.00059 -0.00027 -0.00052 -0.00006 0.00016 -0.00008 -0.00043 0.00034 -0.00014 0.00003 -0.00036 0.00040 -0.00004 -0.00008 0.00008 -0.00028 0.00021 0.00035 0.00018 -0.00053 -0.00006 -0.00021 0.00028 0.00030 -0.00048 0.00018 -0.00035 0.00005 0.00031 -0.00063 -0.00002 -0.00043 -0.00051 0.00009 0.00000 0.00067 0.00012 0.00016 -0.00038 0.00034 0.00029 -0.00057 -0.00001 0.00027 0.00076 -0.00011 0.00038 0.00009 0.00004 0.00016 0.00011 0.00105 0.00060 0.00095 0.00051 2.40437 2.61037 2.66159 1.93462 2.64444 2.53141 2.57904 1.92711 1.93434 2.18424 2.58558 2.68208 2.83181 2.05600 1.89894 2.21379 2.17046 1.80749 2.17967 2.05340 2.05011 1.79555 2.34707 2.14057 2.11907 1.97253 2.19158 1.95028 2.15136 2.18154 2.17534 2.00858 2.09927 3.26921 3.14172 -0.00043 -3.14090 3.14059 0.00012 0.00047 -3.14149 -3.14057 0.00066 3.14118 -0.00001 -0.00027 -3.14149 3.13913 -0.00234 -0.00061 3.14111 0.00028 -3.14090 3.14092 -0.00025 3.13766 -0.00405 -0.00264 3.13884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000092 0.002552 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.970257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 4 4 5 5 7 7 9 10 7 9 11 8 9 10 13 14 6 8 8 10 12 1.2722 1.3814 1.408 1.0237 1.3991 1.3397 1.365 1.0198 1.0235 1.1559 1.3685 1.4191 1.4986 1.088 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 7 7 9 8 10 10 13 2 2 8 3 3 5 2 2 3 1 1 4 2 2 2 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 9 13 14 14 8 10 10 5 7 7 3 12 12 4 7 7 108.8219 126.8175 124.3605 103.5656 124.8813 117.6675 117.4511 102.8571 134.4668 122.676 121.4176 113.0299 125.5525 111.7254 123.2915 124.9831 124.658 115.0803 120.2617 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A20 6 5 8 1 -1 187.3481 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 11 11 7 7 11 11 9 9 8 8 13 13 14 14 2 2 10 10 2 2 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 9 9 10 10 10 10 8 8 8 8 10 10 10 8 10 8 10 3 12 3 12 5 7 2 12 1 7 1 7 3 5 3 5 1 4 1 0.0002 -179.9307 179.9377 0.0068 -0.0114 -180.001 -179.9508 0.0596 179.9571 -0.0172 0.0169 -179.9937 179.8434 -0.1776 -0.0284 179.9506 0.0106 -179.9624 179.952 -0.021 179.7142 -0.2667 -0.2057 -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 0 134.07569999999998 AuxInfo=1/0/N:9,7,10,8,4,6,2,3,5,1/CRV:1.3,2.3,3.3,4.3,6.1,8.2,9.2,10.1/rA:14O1NN2NN2N1C3C3C3C3HHHH/rB:;;;;s5;s2;s3s5s7;s2s3;s1s4s7;s2;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.630171 0.000000 4.347855 2.220886 0.000000 2.269459 2.873202 4.652433 0.000000 3.014542 3.580297 2.489241 4.515957 0.000000 3.399125 4.590392 3.431388 5.232472 1.023592 0.000000 2.376757 1.366490 2.266567 2.427362 2.504534 3.449576 0.000000 3.029458 2.172622 1.372441 3.753692 1.448463 2.472054 1.375075 0.000000 4.572045 1.367154 1.314577 4.208011 3.527298 4.534640 2.203723 2.128497 0.000000 1.256029 2.476049 3.661353 1.402496 3.128947 3.830669 1.426142 2.541659 3.583288 0.000000 4.059816 1.011181 3.185909 2.689830 4.531197 5.524526 2.132137 3.158742 2.122842 2.811512 0.000000 5.609672 2.146487 2.137731 5.000653 4.540613 5.527646 3.232970 3.183594 1.080707 4.558667 2.533836 0.000000 3.205409 2.590767 4.670331 1.014323 5.046831 5.871325 2.665252 4.038881 3.953925 2.134966 2.070488 4.570229 0.000000 2.499493 3.887964 5.611035 1.014786 5.195619 5.790145 3.354463 4.618723 5.219622 2.105935 3.657885 6.013201 1.724039 0.000000 1.7871900 1.4678156 0.8059287 -14.19191 -10.22283 -10.19727 -10.18666 -10.17533 -1.39879 -1.19866 -1.13814 -1.06034 -0.99979 -0.98883 -0.89998 -0.80393 -0.79924 -0.73854 -0.73745 -0.71744 -0.70077 -0.65998 -0.63324 -0.62813 -0.62398 -0.61406 -0.54567 -0.52928 -0.49353 -0.44497 -0.44117 -0.40030 -0.39178 -0.31534 -0.30132 -0.24746 -0.19681 -0.17597 -0.14624 -0.12092 -0.07261 -0.06734 -0.05273 -0.03320 -0.01608 0.00914 0.03214 0.05665 0.05746 0.06542 0.07608 0.11733 0.12157 0.12864 0.14028 0.14127 0.15301 0.18702 0.22756 0.23662 0.25426 0.26030 0.26188 0.28896 0.29992 0.31005 0.31352 0.35652 0.38093 0.39321 0.40946 0.41658 0.43244 0.45852 0.49237 0.55520 0.57250 0.59454 0.62147 0.63564 0.67192 0.69505 0.72588 0.75232 0.79185 0.81300 0.83054 0.91397 0.92301 0.97974 1.03753 1.13963 1.19451 1.21092 1.27657 1.52491 22.07099 22.25759 22.37338 22.45171 30.93949 31.22897 31.27837 31.31917 31.40236 41.37611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.91704 -14.41054 -14.37916 -14.28514 -14.21918 -14.19191 -10.22283 -10.19727 -10.18666 -10.17533 -1.39879 -1.19866 -1.13814 -1.06034 -0.99979 -0.98883 -0.89998 -0.80393 -0.79924 -0.73854 -0.73745 -0.71744 -0.70077 -0.65998 -0.63324 -0.62813 -0.62398 -0.61406 -0.54567 -0.52928 -0.49353 -0.44497 -0.44117 -0.40030 -0.39178 -0.31534 -0.30132 -0.24746 -0.19681 -0.17597 -0.14624 -0.12092 -0.07261 -0.06734 -0.05273 -0.03320 -0.01608 0.00914 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0.12047 0.53634 0.12321 -0.18839 -0.01324 -0.00289 0.00217 -0.01885 -0.07344 0.01376 -0.03707 0.00611 0.01138 -0.00005 0.00003 0.00000 -0.00006 0.00002 0.00005 -0.00014 -0.00013 0.00002 -0.00015 -0.00041 0.00536 0.02043 0.01675 0.10050 0.07402 -0.02918 0.01817 0.04446 -0.05380 0.00060 -0.00485 -0.14599 -0.18945 -0.00068 0.04401 0.09811 0.00994 -0.00039 -0.07978 -0.00004 0.00034 0.01090 0.00049 -0.06419 -0.00004 0.00366 -0.00023 -0.00051 0.03008 0.05525 0.00155 0.08366 -0.03113 -0.05553 -0.02203 -0.09682 0.08655 -0.01045 -0.01348 -0.07039 -0.10013 -0.08520 0.00062 0.00038 0.03812 -0.00287 -0.03404 0.02079 0.06267 0.00124 -0.16437 0.01022 -0.01780 0.09618 -0.11955 0.01735 0.03358 -0.00330 0.18356 -0.00118 0.12530 -0.00577 -0.19287 0.00657 -0.00161 0.02070 -0.05095 -0.03764 -0.30730 -0.02302 0.11220 0.26160 -0.15414 0.19770 0.17077 -0.63448 -0.44272 -0.00240 0.09713 0.88403 -0.40140 0.17387 0.28136 0.36871 -0.01672 -0.01621 0.24580 0.00794 0.00723 -0.00110 -0.00552 -0.00242 0.00157 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0.00454 -0.01365 -0.00620 0.01922 -0.01370 0.00015 0.01649 -0.03361 0.02788 0.00036 -0.03748 -0.08971 -0.01912 -0.00036 0.04935 -0.00002 0.00001 -0.02798 0.00062 0.01158 0.00012 0.01267 0.00048 -0.00059 0.12959 0.15971 -0.00460 0.20086 0.99087 -0.84306 0.02389 1.38954 -0.34777 -0.48305 -0.06526 -0.31795 -0.29655 -0.88176 0.00747 -0.39889 0.05496 -0.00018 -0.01682 0.13117 0.15917 0.00490 -0.46654 0.17099 -0.12048 0.64607 -0.19108 0.06782 -0.15026 -0.00774 0.38451 0.00427 -0.16524 0.01583 0.42320 0.10562 -0.00032 -0.08017 0.72354 0.40307 -0.85468 -0.01411 0.01047 0.27409 -2.04993 -0.40531 -0.11039 0.92427 -0.05498 1.52276 -0.09387 -0.18150 0.27026 -0.25792 -0.36908 -0.40722 0.04954 -0.07166 -0.27983 -0.03534 -0.01205 0.07323 -0.02663 0.00813 -0.01794 -0.03031 0.01256 0.00378 -0.01808 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13255 0.85913 0.97888 0.86388 1.31646 1.03329 1.01832 0.45761 0.18818 0.36111 1.15916 0.83101 0.84358 0.71308 1.03424 0.99645 1.10581 0.15887 0.09397 0.41467 1.15977 0.83027 0.89618 0.74854 1.16769 0.88440 0.87394 0.23923 -0.08332 0.26395 1.15913 0.83130 0.82720 0.73952 0.97007 0.99004 1.17386 0.20687 0.20213 0.52176 1.15951 0.83027 0.90441 0.43957 0.99945 1.06076 0.99598 0.18953 0.01641 0.22844 1.16055 0.82912 0.97517 0.84798 0.80170 1.06014 0.82631 0.07946 0.09596 0.09785 1.17427 0.81398 0.77824 0.27840 0.95260 0.83746 0.84200 -0.00511 -0.08745 0.18164 1.17409 0.81434 0.75416 0.27579 0.90244 0.74859 0.98979 0.07787 -0.02121 0.21304 1.17436 0.81417 0.78916 0.42387 0.79160 0.99635 0.80510 0.09794 0.10258 0.15624 1.17442 0.81410 0.79222 0.16191 0.87372 0.88165 0.78123 0.09648 0.06199 0.14887 0.48344 0.14267 0.50258 0.18113 0.49993 0.18928 0.47787 0.12884 -1.8869 -4.7641 -0.0380 5.1243 -34.1371 -36.7934 -54.4695 13.2669 0.0469 -0.0537 7.6629 5.0066 -12.6695 13.2669 0.0469 -0.0537 -52.6090 -46.1423 0.0207 11.5378 3.5142 -0.1266 8.7715 7.3240 -0.0612 -0.0035 -598.2103 -552.7746 -49.2341 50.6205 0.0317 24.8043 -0.3239 -0.1873 -0.0228 -224.6272 -157.2359 -124.1746 0.0679 0.2429 4.6952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:9,7,10,8,4,6,2,3,5,1/CRV:1.3,2.3,3.3,4.3,6.1,8.2,9.2,10.1/rA:14O1NN2NN2N1C3C3C3C3HHHH/rB:;;;;s5;s2;s3s5s7;s2s3;s1s4s7;s2;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.688526 0.000000 4.187754 2.274621 0.000000 2.336059 3.160119 4.831336 0.000000 2.645389 3.523335 2.413726 4.388651 0.000000 3.154631 4.678179 3.408646 5.229523 1.155893 0.000000 2.341103 1.381437 2.350478 2.484144 2.478897 3.584953 0.000000 2.804377 2.189690 1.399066 3.788417 1.368457 2.519199 1.419120 0.000000 4.540048 1.408037 1.339710 4.495758 3.462704 4.563807 2.268487 2.152092 0.000000 1.272245 2.656037 3.768407 1.365047 3.027508 3.874252 1.498599 2.560479 3.754550 0.000000 4.248277 1.023709 3.244298 3.108835 4.497378 5.645715 2.156689 3.192621 2.158152 3.054920 0.000000 5.610722 2.201813 2.156354 5.360927 4.477985 5.539305 3.304850 3.212571 1.087974 4.760871 2.583806 0.000000 3.268687 2.946117 4.962519 1.019818 4.994846 5.945983 2.741966 4.153706 4.352538 2.120284 2.572638 5.063037 0.000000 2.567625 4.179262 5.748901 1.023523 4.997033 5.689069 3.403034 4.606286 5.498271 2.051454 4.113546 6.380947 1.746425 0.000000 1.7511110 1.4654390 0.7977962 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= 106 106 106 106 106 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 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= 2346 NPrTT= 12468 LenC2= 2243 LenP2D= 8365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.53D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -502.616088035912 -501.136891409764 1.479196626148 -502.221946240723 -1.085054830959 -500.615494353389 1.606451887335 -502.782536729223 -2.167042375834 -502.805610861356 -0.023074132133 -502.815276191832 -0.009665330476 -502.816618681323 -0.001342489491 -502.816848903179 -0.000230221857 -502.816916036830 -0.000067133651 -502.816920406725 -0.000004369894 -502.816921288085 -0.000000881361 -502.816926135019 -0.000004846934 -502.816926029736 0.000000105283 -502.816926202771 -0.000000173035 -502.816926200844 0.000000001928 -502.816926216954 -0.000000016110 -502.816926218347 -0.000000001394 -502.816926218382 -0.000000000035 -502.816926218383 -0.000000000001 -502.816926218391 -0.000000000008 -502.816926218 21 5.016955904727e+02 -2.150593260385e+03 6.512761480952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18317837. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.42365863e-01 -1.87433758e+00 -1.49599705e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 7 6 6 6 6 1 1 1 1 0.025872677 0.020889988 -0.000665399 -0.003721379 0.000400205 -0.000113263 0.037799145 0.017256183 0.000086974 0.022648905 -0.013369541 -0.000600869 -0.182436760 -0.452744331 0.000848799 0.169542556 0.418886547 -0.000748535 -0.019336167 -0.001576092 -0.000609915 0.027877161 0.031985902 -0.000072814 0.005899050 -0.031654458 0.000058914 -0.076104690 0.015788212 0.001949479 -0.006482822 -0.006094664 0.000048537 0.004672953 -0.003930102 0.000030852 -0.005156157 -0.004321018 -0.000271100 -0.001074471 0.008483171 0.000058340 0.452744331 0.104141054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.884515453680 -502.884701253999 -0.000185800319 -502.884598352280 0.000102901719 -502.884708137079 -0.000109784800 -502.884713040433 -0.000004903354 -502.884709504094 0.000003536340 -502.884708828264 0.000000675829 -502.884709603404 -0.000000775140 -502.884709605390 -0.000000001986 -502.884709612084 -0.000000006694 -502.884709614476 -0.000000002393 -502.884709614748 -0.000000000271 -502.884709614767 -0.000000000020 -502.884709614779 -0.000000000011 -502.884709615 14 5.007227765544e+02 -2.138686136312e+03 6.462475375782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18317130. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.930463 -14.375141 -14.350677 -14.287103 -14.218956 -14.211753 -10.212453 -10.209217 -10.192118 -10.176692 -1.276098 -1.173851 -1.142022 -1.049531 -1.019690 -0.988560 -0.886270 -0.790908 -0.785453 -0.721029 -0.705302 -0.677936 -0.669789 -0.651030 -0.622230 -0.610148 -0.605624 -0.596838 -0.550961 -0.539603 -0.482904 -0.439945 -0.439635 -0.415961 -0.405331 -0.329277 -0.323336 -0.251235 -0.200560 -0.160127 -0.138031 -0.114339 -0.083920 -0.073304 -0.067096 -0.042642 -0.026347 0.010789 0.020254 0.036814 0.053476 0.068263 0.086403 0.099129 0.115655 0.122803 0.145601 0.147413 0.172031 0.188044 0.217544 0.221943 0.252189 0.255371 0.271592 0.279911 0.284015 0.304599 0.316705 0.318011 0.368121 0.373818 0.399548 0.411186 0.420677 0.453183 0.484010 0.549706 0.575279 0.585056 0.602080 0.604856 0.621354 0.660981 0.674206 0.743099 0.779524 0.806368 0.814358 0.881731 0.937200 0.971191 1.056867 1.162760 1.170075 1.188015 1.291430 1.507215 22.084621 22.246743 22.339458 22.416012 31.005118 31.229106 31.262145 31.287248 31.330869 41.357639 29.117269 22.040029 22.047693 22.044222 22.046364 22.045537 15.957796 15.954485 15.954924 15.955428 2.494686 1.833324 2.467393 2.093868 2.165197 2.055127 1.872561 1.753901 1.639588 1.609618 1.902186 1.562579 1.570027 1.643828 1.780008 1.361561 2.093663 1.694882 1.471671 2.429835 1.706958 1.520574 1.994840 2.066312 2.413453 2.148894 2.402910 2.062027 2.186154 1.447231 2.350364 2.299118 1.958808 2.028567 1.627221 1.659188 1.972528 1.721181 1.479536 2.056362 1.370407 1.223014 1.643120 1.770470 1.904609 1.250861 1.398900 1.300281 1.499723 1.780371 2.686311 1.383329 2.870109 2.623090 2.283980 1.786481 3.036272 2.108717 3.033015 2.003514 2.427204 1.956828 2.827166 2.007205 1.869341 1.875083 2.532915 2.742733 2.827910 2.730744 2.792708 2.622857 2.851460 2.720168 2.784622 2.763788 2.960896 2.809538 2.683839 2.767409 2.843921 2.649483 3.605588 3.520059 3.741368 3.758599 4.020594 5.109904 57.414804 57.398965 57.397775 57.388863 80.070594 80.072234 80.073482 80.065877 80.067636 105.845655 5.007227765544D+02 PT600S 2017-06-11T11:28:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N N C C C C H H H H -0.209407 -0.350842 0.019356 -0.621894 0.175667 0.225762 0.233978 0.071113 -0.151388 0.213398 0.373890 0.316292 0.310782 0.393293 1.00000 -14.21175 -10.21245 -10.20922 -10.19212 -10.17669 -1.27610 -1.17385 -1.14202 -1.04953 -1.01969 -0.98856 -0.88627 -0.79091 -0.78545 -0.72103 -0.70530 -0.67794 -0.66979 -0.65103 -0.62223 -0.61015 -0.60562 -0.59684 -0.55096 -0.53960 -0.48290 -0.43995 -0.43964 -0.41596 -0.40533 -0.32928 -0.32334 -0.25124 -0.20056 -0.16013 -0.13803 -0.11434 -0.08392 -0.07330 -0.06710 -0.04264 -0.02635 0.01079 0.02025 0.03681 0.05348 0.06826 0.08640 0.09913 0.11565 0.12280 0.14560 0.14741 0.17203 0.18804 0.21754 0.22194 0.25219 0.25537 0.27159 0.27991 0.28402 0.30460 0.31671 0.31801 0.36812 0.37382 0.39955 0.41119 0.42068 0.45318 0.48401 0.54971 0.57528 0.58506 0.60208 0.60486 0.62135 0.66098 0.67421 0.74310 0.77952 0.80637 0.81436 0.88173 0.93720 0.97119 1.05687 1.16276 1.17007 1.18801 1.29143 1.50721 22.08462 22.24674 22.33946 22.41601 31.00512 31.22911 31.26214 31.28725 31.33087 41.35764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.93046 -14.37514 -14.35068 -14.28710 -14.21896 -14.21175 -10.21245 -10.20922 -10.19212 -10.17669 -1.27610 -1.17385 -1.14202 -1.04953 -1.01969 -0.98856 -0.88627 -0.79091 -0.78545 -0.72103 -0.70530 -0.67794 -0.66979 -0.65103 -0.62223 -0.61015 -0.60562 -0.59684 -0.55096 -0.53960 -0.48290 -0.43995 -0.43964 -0.41596 -0.40533 -0.32928 -0.32334 -0.25124 -0.20056 -0.16013 -0.13803 -0.11434 -0.08392 -0.07330 -0.06710 -0.04264 -0.02635 0.01079 0.02025 0.03681 0.05348 0.06826 0.08640 0.09913 0.11565 0.12280 0.14560 0.14741 0.17203 0.18804 0.21754 0.22194 0.25219 0.25537 0.27159 0.27991 0.28402 0.30460 0.31671 0.31801 0.36812 0.37382 0.39955 0.41119 0.42068 0.45318 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0.71760 0.01819 0.19044 -0.70062 0.00017 -0.44022 0.65215 -0.10060 0.00103 -0.00208 -0.20679 0.25713 0.08467 0.39225 0.00267 0.41952 0.41184 -0.11391 -0.00084 -0.36564 0.30567 0.26154 -0.00051 -0.07888 -0.00037 -0.00590 -0.00702 0.53828 -0.00023 -0.14596 -0.09386 -0.32463 1.28229 0.81272 0.09019 -0.04673 0.96633 -1.41241 -0.48759 1.41674 0.70852 -0.84310 0.25315 -0.18902 -0.07880 -0.40934 0.37351 -0.00232 -0.12386 -0.08319 -0.29167 -0.04449 -0.00896 0.08302 -0.00530 0.01123 0.00157 -0.03067 -0.00771 0.00793 -0.02540 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13258 0.85910 0.98059 0.87201 1.26888 1.04592 1.04146 0.43179 0.20997 0.37769 1.15922 0.83102 0.84140 0.73369 1.01535 0.99183 1.09443 0.16802 0.10719 0.41942 1.15994 0.83010 0.90795 0.78362 1.13440 0.88134 0.85855 0.23784 -0.06312 0.26500 1.15910 0.83131 0.82719 0.74050 0.97297 1.00685 1.16511 0.17272 0.21936 0.49796 1.15954 0.83050 0.90548 0.49488 0.97836 1.02883 0.98067 0.21306 -0.01866 0.27431 1.16086 0.82905 1.00345 0.90901 0.76746 0.94987 0.83122 0.11122 0.10637 0.15182 1.17443 0.81400 0.77729 0.36430 0.92720 0.82131 0.80936 0.02298 -0.05899 0.18219 1.17413 0.81434 0.76052 0.28814 0.90468 0.78037 0.95427 0.05726 -0.03643 0.21327 1.17446 0.81418 0.79168 0.43778 0.77191 0.98315 0.79434 0.08759 0.09794 0.16813 1.17448 0.81416 0.79424 0.16813 0.86882 0.86749 0.77398 0.06424 0.05161 0.14680 0.47670 0.15000 0.49814 0.18646 0.48688 0.17119 0.47420 0.12916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N N C C C C H H H H -0.219988 -0.361581 0.004375 -0.593068 0.153046 0.179666 0.165933 0.089432 -0.121146 0.276068 0.373300 0.315398 0.341929 0.396636 1.00000 -1.57258272e+00 -2.18343114e+00 -5.91495154e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9971 -5.5497 -0.0150 6.8393 -31.2493 -35.2192 -55.1140 9.1979 0.0559 -0.0227 9.2782 5.3083 -14.5865 9.1979 0.0559 -0.0227 -72.6369 -50.9347 0.0174 9.2520 3.0619 -0.2034 7.7760 7.2686 0.0337 -0.0322 -566.4207 -552.3429 -50.3624 36.7357 0.3773 22.2162 -0.1014 -0.3823 0.1587 -211.7357 -159.4490 -130.1077 0.1321 0.0207 8.0233 0 -502.8847096 4.998E-9 1.599E-4 6.8980967,3.9466044,-10.8447011,6.8384481,0.0415755,-0.0168456 C01 [X(C4H4N5O1)] -1.3452819 -2.0972434 -0.0057842 @ 0.000006982 0.000162259 -0.000026101 -0.000434349 0.000080222 0.000014286 0.000101435 -0.000268122 0.000021466 0.000237833 0.000012954 -0.000010953 0.000175298 0.000154584 -0.000017617 -0.000170437 -0.000272070 0.000009503 -0.000076520 -0.000175101 -0.000005352 -0.000038477 0.000438047 0.000009509 0.000431579 0.000107791 -0.000037386 -0.000165476 -0.000283746 0.000040178 -0.000011629 -0.000053201 -0.000004119 -0.000043349 -0.000022970 0.000003108 0.000017606 0.000031745 0.000006597 -0.000030497 0.000087608 -0.000003121 134.07569999999998 AuxInfo=1/0/N:9,7,10,8,4,6,2,3,5,1/CRV:1.3,2.3,3.3,4.3,6.1,8.2,9.2,10.1/rA:14O1NN2NN2N1C3C3C3C3HHHH/rB:;;;;s5;s2;s3s5s7;s2s3;s1s4s7;s2;s9;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000081485 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.07569999999998 1 1 AuxInfo=1/0/N:9,7,10,8,4,6,2,3,5,1/CRV:1.3,2.3,3.3,4.3,6.1,8.2,9.2,10.1/rA:14O1NN2NN2N1C3C3C3C3HHHH/rB:;;;;s5;s2;s3s5s7;s2s3;s1s4s7;s2;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19217.inp" -scrdir="/scratch/" chk=000081485-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 000081485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 (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| 0.000460 0.000163 0.012557 0.003091 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.038489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.8311370205 108 256 108 35 35 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 0 134.07569999999998 AuxInfo=1/0/N:9,7,10,8,4,6,2,3,5,1/CRV:1.3,2.3,3.3,4.3,6.1,8.2,9.2,10.1/rA:14O1NN2NN2N1C3C3C3C3HHHH/rB:;;;;s5;s2;s3s5s7;s2s3;s1s4s7;s2;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.688525 0.000000 4.187754 2.274621 0.000000 2.336059 3.160119 4.831336 0.000000 2.645388 3.523335 2.413726 4.388650 0.000000 3.154630 4.678179 3.408646 5.229522 1.155893 0.000000 2.341103 1.381438 2.350478 2.484144 2.478897 3.584953 0.000000 2.804376 2.189690 1.399067 3.788417 1.368456 2.519198 1.419120 0.000000 4.540047 1.408037 1.339710 4.495758 3.462703 4.563806 2.268487 2.152092 0.000000 1.272245 2.656036 3.768407 1.365047 3.027508 3.874252 1.498599 2.560479 3.754550 0.000000 4.248278 1.023708 3.244298 3.108836 4.497378 5.645715 2.156689 3.192621 2.158151 3.054920 0.000000 5.610722 2.201813 2.156354 5.360927 4.477984 5.539305 3.304850 3.212571 1.087974 4.760871 2.583806 0.000000 3.268687 2.946117 4.962519 1.019819 4.994846 5.945983 2.741966 4.153706 4.352538 2.120284 2.572639 5.063037 0.000000 2.567625 4.179262 5.748900 1.023522 4.997032 5.689069 3.403033 4.606286 5.498271 2.051454 4.113546 6.380947 1.746425 0.000000 C4H4N5O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:9,7,10,8,4,6,2,3,5,1/CRV:1.3,2.3,3.3,4.3,6.1,8.2,9.2,10.1/rA:14O1NN2NN2N1C3C3C3C3HHHH/rB:;;;;s5;s2;s3s5s7;s2s3;s1s4s7;s2;s9;s4;s4;/rC:;;;;;;;;;;;;;; 1.7511112 1.4654392 0.7977964 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= 2346 NPrTT= 12468 LenC2= 2243 LenP2D= 8365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.53D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -502.692664289438 -501.382186743006 1.310477546432 -502.384634024133 -1.002447281127 -500.973841708176 1.410792315957 -502.838487098342 -1.864645390165 -502.836183341036 0.002303757306 -502.842123835031 -0.005940493995 -502.884264910406 -0.042141075375 -502.884671866062 -0.000406955656 -502.884754918110 -0.000083052048 -502.884763701878 -0.000008783768 -502.884710948047 0.000052753831 -502.884710554145 0.000000393902 -502.884711043550 -0.000000489404 -502.884711074329 -0.000000030779 -502.884711088485 -0.000000014156 -502.884711091816 -0.000000003331 -502.884711092583 -0.000000000767 -502.884711092673 -0.000000000089 -502.884711092679 -0.000000000006 -502.884711092677 0.000000000002 -502.884711093 21 5.007227410504e+02 -2.138686089867e+03 6.462475007036e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18317306. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18307191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.68D-15 2.22D-09 XBig12= 3.56D+02 1.21D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.68D-15 2.22D-09 XBig12= 1.61D+02 2.43D+00. 42 vectors produced by pass 2 Test12= 5.68D-15 2.22D-09 XBig12= 1.12D+00 1.47D-01. 42 vectors produced by pass 3 Test12= 5.68D-15 2.22D-09 XBig12= 1.10D-03 5.22D-03. 38 vectors produced by pass 4 Test12= 5.68D-15 2.22D-09 XBig12= 4.51D-07 1.16D-04. 10 vectors produced by pass 5 Test12= 5.68D-15 2.22D-09 XBig12= 4.90D-11 9.45D-07. 2 vectors produced by pass 6 Test12= 5.68D-15 2.22D-09 XBig12= 6.69D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 218 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.007 -11.416 111.541 0.003 -0.008 30.755 221.792 -72.200 316.534 -0.048 -0.046 44.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT297.600S 2017-06-11T11:29:30.000+02:00 -18.93046 -14.37514 -14.35068 -14.28711 -14.21896 -14.21175 -10.21245 -10.20922 -10.19212 -10.17670 -1.27610 -1.17385 -1.14202 -1.04953 -1.01969 -0.98856 -0.88627 -0.79091 -0.78545 -0.72103 -0.70530 -0.67794 -0.66979 -0.65103 -0.62223 -0.61015 -0.60562 -0.59684 -0.55096 -0.53960 -0.48291 -0.43994 -0.43964 -0.41596 -0.40533 -0.32928 -0.32333 -0.25124 -0.20056 -0.16013 -0.13803 -0.11434 -0.08392 -0.07330 -0.06710 -0.04264 -0.02636 0.01079 0.02027 0.03680 0.05349 0.06824 0.08636 0.09914 0.11564 0.12280 0.14562 0.14740 0.17204 0.18804 0.21754 0.22191 0.25219 0.25538 0.27155 0.27992 0.28401 0.30460 0.31670 0.31801 0.36811 0.37383 0.39953 0.41118 0.42063 0.45322 0.48404 0.54971 0.57526 0.58505 0.60206 0.60484 0.62134 0.66098 0.67420 0.74310 0.77953 0.80636 0.81437 0.88173 0.93726 0.97118 1.05688 1.16277 1.17006 1.18802 1.29144 1.50723 22.08462 22.24674 22.33946 22.41601 31.00512 31.22910 31.26215 31.28725 31.33086 41.35764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N N C C C C H H H H -0.219974 -0.361549 0.004376 -0.593071 0.153058 0.179643 0.165937 0.089490 -0.121198 0.276030 0.373296 0.315397 0.341932 0.396634 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N N N C C C C -0.219974 0.011747 0.004376 0.145495 0.153058 0.179643 0.165937 0.089490 0.194198 0.276030 1.00000 9.75017515e-01 -2.29297732e+00 5.46670838e-03 1.01006957e+02 -1.14161150e+01 1.11541116e+02 3.34679387e-03 -8.25254494e-03 3.07546688e+01 -4.0235 0.0007 0.0008 0.0009 6.8601 7.1810 54.8079 143.5575 164.7586 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 54.8020 143.5561 164.7582 193.0011 213.4113 353.8964 422.7310 427.6832 508.9788 539.1797 596.5495 613.7241 637.1990 657.2154 694.1218 738.3029 755.9339 853.7605 900.0895 1034.2453 1064.3951 1075.7673 1218.9926 1239.5295 1311.2807 1331.2299 1377.4382 1463.0755 1530.5173 1578.1349 1651.2777 2126.7325 3253.4675 3503.2342 3546.6640 3646.0390 5.4305 8.2593 6.6128 5.5253 7.6134 5.1684 9.8758 1.2958 6.3516 5.4137 2.8101 8.9369 3.2226 4.4462 1.6495 1.3084 5.7607 1.4499 8.0155 2.7960 1.9392 3.7229 2.5352 3.3260 2.9348 3.0300 3.9729 5.3221 4.4733 2.8788 1.5873 13.9727 1.1024 1.0482 1.0835 1.1034 0.0096 0.1003 0.1058 0.1213 0.2043 0.3814 1.0398 0.1396 0.9695 0.9273 0.5892 1.9833 0.7709 1.1315 0.4682 0.4202 1.9395 0.6227 3.8261 1.7621 1.2944 2.5385 2.2196 3.0109 2.9731 3.1637 4.4413 6.7122 6.1738 4.2243 2.5500 37.2353 6.8751 7.5796 8.0301 8.6424 13.1638 11.0545 9.0356 0.3550 11.3078 9.7981 7.7091 20.5198 21.7022 3.5405 24.8359 14.3289 15.3261 27.2120 116.6648 279.1664 0.4022 9.6818 5.2618 5.9154 3.1513 5.7740 11.1252 5.5655 5.4929 61.1928 157.6364 105.8134 8.4780 51.0136 313.2490 171.1271 17.1591 150.3435 137.0178 60.2668 8 7 7 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 0.41 0.00 0.00 0.09 0.00 0.00 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