Gaussian 09 GINC-KIMIK2029 CBGUSER 000070629 EM64L-G09RevD.01 9-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 128.08769999999998 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/rA:26ONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18767.inp" -scrdir="/scratch/" chk=000070629.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 000070629 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 9 26 4 5 6 7 8 20 9 10 11 7 12 13 8 14 15 16 17 18 19 21 22 23 24 25 1.4223 0.9723 1.4614 1.4687 1.4685 1.4646 1.4647 1.0194 1.529 1.529 1.0989 1.5306 1.0983 1.093 1.5307 1.0947 1.0983 1.0976 1.0958 1.0956 1.0976 1.0965 1.0925 1.095 1.096 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 12 2 2 2 8 8 14 3 3 3 5 5 16 3 3 3 6 6 18 1 1 1 4 4 21 4 4 4 23 23 24 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 5 6 6 8 20 20 9 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 4 21 22 21 22 22 23 24 25 24 25 25 107.4244 110.8242 110.8298 110.5984 110.0553 109.5389 109.5325 109.2427 110.079 110.4682 111.8152 107.5468 107.651 110.7317 111.1204 112.2545 109.7391 104.8944 107.8781 110.7412 111.7288 111.088 105.5176 109.7171 107.859 111.7067 109.8897 108.6779 110.285 109.2035 106.9443 111.7049 108.6959 109.8838 109.1932 110.2784 106.9516 109.6928 106.624 110.0616 109.1279 115.5821 105.3039 112.301 112.2079 110.1953 108.7754 105.9398 107.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 26 26 26 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 20 20 20 7 7 7 20 20 20 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 21 22 9 10 11 9 10 11 7 12 13 7 12 13 8 14 15 8 14 15 5 16 17 5 16 17 6 18 19 6 18 19 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 -60.978 -179.0173 67.262 58.7899 -178.0711 -59.3182 -178.0191 -54.88 63.8728 179.5774 57.3465 -63.561 56.2529 -65.978 173.1145 -179.5674 63.118 -57.3803 -56.2461 -173.5608 65.9409 55.9335 -66.8076 176.4831 176.4129 53.6717 -63.0376 -55.9201 -176.4677 66.8072 -176.4033 63.0491 -53.676 61.9359 178.4074 -63.1835 -60.1646 56.3069 174.716 -178.1414 -61.6699 56.7392 75.0555 -47.8462 -167.0957 -163.3248 73.7735 -45.4759 -45.4103 -168.312 72.4386 -56.6063 65.909 -176.8484 66.4281 -171.0565 -53.8139 -177.9179 -55.4026 61.84 56.5883 176.845 -65.9136 177.6521 -62.0912 55.1502 -66.3965 53.8601 171.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4159 LenP2D= 14746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.81D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00487 0.00695 0.00816 0.00924 0.01148 0.01540 0.02182 0.02454 0.02877 0.04475 0.04717 0.04746 0.04919 0.04980 0.05343 0.05501 0.05577 0.05706 0.05793 0.06046 0.06233 0.06266 0.06325 0.07328 0.08647 0.08699 0.08883 0.08984 0.09071 0.09346 0.11163 0.11951 0.12589 0.14160 0.15025 0.15753 0.15927 0.16033 0.16260 0.16788 0.17749 0.19667 0.22396 0.23144 0.23961 0.28032 0.29354 0.29543 0.32372 0.33086 0.33695 0.33796 0.33870 0.33935 0.33954 0.33974 0.34079 0.34117 0.34161 0.34175 0.34258 0.34382 0.34493 0.34627 0.36192 0.36444 0.37991 0.41305 0.42008 0.44313 0.53692 RFO step: Lambda=-1.16157516D-06. 1 2 3 0.00144846 0.00000221 0.00000000 0.00000215 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.75810 1.91100 2.84813 2.82410 2.81433 2.79159 2.79092 1.94095 2.95504 2.91161 2.11011 2.90717 2.10842 2.08632 2.91143 2.08247 2.10933 2.11425 2.08901 2.08925 2.11450 2.08720 2.10132 2.08562 2.08845 2.08796 1.78267 1.94813 2.04130 1.92440 1.94942 1.97440 1.97343 1.84760 1.97731 1.92737 1.91741 1.90295 1.89013 1.93228 1.92968 1.90150 1.90144 1.90749 1.89088 1.91842 1.90720 1.94586 1.89809 1.89759 1.89595 1.90182 1.97055 1.90772 1.88730 1.90854 1.88716 1.91198 1.90630 1.96922 1.90397 1.88297 1.88832 1.90285 1.88356 1.93397 1.92433 1.93288 1.88567 1.96747 1.93426 1.90077 1.90545 1.87280 1.88009 -0.53592 -2.62616 1.59570 1.35734 -2.82359 -0.69999 -2.68699 -0.58474 1.53887 -2.97320 1.20105 -0.87507 1.01023 -1.09871 3.10835 3.02651 0.94482 -1.15117 -1.00644 -3.08813 1.09907 1.02705 -1.07021 3.11181 -3.00578 1.18014 -0.92102 -1.03733 -3.12178 1.06062 2.99499 0.91055 -1.19024 0.77503 2.83986 -1.35724 -1.36579 0.69903 2.78512 2.84860 -1.36977 0.71632 1.08250 -1.05910 -3.12430 -3.13853 1.00306 -1.06214 -1.06184 3.07975 1.01455 -1.00336 1.14454 -3.08761 1.12225 -3.01304 -0.96200 -3.09790 -0.95001 1.10103 1.01201 3.09789 -1.13780 3.09926 -1.09805 0.94945 -1.12238 0.96350 3.01099 0.00012 0.00023 -0.00022 -0.00018 0.00003 0.00002 0.00007 0.00012 0.00011 0.00021 -0.00007 0.00001 0.00004 0.00003 -0.00001 -0.00004 0.00005 -0.00007 -0.00004 -0.00004 -0.00005 -0.00014 0.00008 -0.00005 -0.00002 -0.00007 0.00019 -0.00014 0.00007 0.00007 -0.00003 -0.00002 0.00000 -0.00017 0.00007 0.00001 0.00013 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00005 -0.00004 0.00003 -0.00005 0.00000 -0.00003 0.00000 0.00007 0.00002 0.00017 0.00000 -0.00006 -0.00009 -0.00007 0.00006 0.00002 -0.00001 -0.00007 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00001 0.00002 -0.00004 0.00004 0.00005 0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00006 0.00002 0.00004 -0.00002 -0.00005 -0.00003 0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00002 -0.00001 0.00001 0.00004 0.00005 0.00003 0.00008 0.00004 -0.00002 0.00002 -0.00001 -0.00005 0.00000 -0.00004 0.00005 0.00004 0.00008 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00000 0.00006 0.00001 -0.00002 0.00003 0.00019 -0.00001 0.00005 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00017 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00072 -0.00007 -0.00010 -0.00002 -0.00006 0.00005 0.00002 0.00013 0.00012 -0.00003 -0.00006 -0.00013 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00005 0.00005 -0.00003 -0.00011 -0.00005 0.00006 0.00008 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00026 -0.00017 0.00008 -0.00021 0.00011 -0.00008 -0.00005 -0.00002 0.00006 0.00003 -0.00006 0.00004 -0.00123 -0.00102 -0.00087 -0.00084 -0.00076 -0.00075 -0.00103 -0.00095 -0.00094 -0.00026 -0.00028 -0.00033 -0.00004 -0.00006 -0.00011 0.00031 0.00036 0.00035 0.00010 0.00015 0.00014 0.00004 0.00000 0.00006 0.00007 0.00002 0.00008 0.00004 -0.00002 0.00006 0.00000 -0.00005 0.00003 0.00110 0.00093 0.00076 0.00091 0.00073 0.00057 0.00107 0.00090 0.00073 0.00097 0.00098 0.00091 0.00117 0.00118 0.00111 0.00096 0.00097 0.00089 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 -0.00007 -0.00002 0.00000 -0.00002 -0.00006 -0.00004 -0.00008 -0.00010 -0.00008 -0.00012 0.00000 0.00002 -0.00002 -0.00004 0.00017 -0.00056 -0.00052 0.00003 0.00011 0.00026 0.00035 0.00050 0.00075 -0.00007 -0.00002 0.00023 0.00007 0.00000 -0.00008 0.00024 -0.00014 -0.00005 -0.00006 -0.00008 -0.00046 0.00027 -0.00003 -0.00008 -0.00025 -0.00010 -0.00034 0.00019 -0.00002 -0.00055 -0.00096 -0.00072 -0.00082 0.00001 -0.00015 0.00073 -0.00001 0.00024 -0.00016 -0.00017 0.00026 0.00010 0.00045 -0.00047 -0.00003 0.00058 -0.00010 0.00040 -0.00030 -0.00055 -0.00038 -0.00009 -0.00017 0.00041 -0.00034 0.00057 -0.00043 -0.00018 -0.00035 -0.00018 0.00063 0.00053 0.00039 0.00056 -0.00057 -0.00001 -0.00068 0.00034 0.00032 -0.00012 -0.00052 0.00005 0.00068 -0.00042 0.00067 0.00014 -0.00029 0.00036 0.00072 0.00093 0.00018 0.00054 0.00075 0.00020 0.00030 0.00082 0.00024 0.00034 0.00086 0.00026 -0.00056 -0.00020 -0.00008 -0.00090 -0.00054 0.00131 0.00111 0.00056 -0.00098 -0.00118 -0.00173 -0.00104 -0.00045 -0.00077 0.00138 0.00196 0.00165 -0.00038 0.00053 0.00051 -0.00031 0.00060 0.00058 -0.00102 -0.00011 -0.00013 0.00307 0.00286 0.00377 0.00254 0.00233 0.00324 0.00309 0.00288 0.00379 -0.00094 -0.00103 -0.00030 -0.00119 -0.00128 -0.00055 -0.00145 -0.00154 -0.00080 0.00040 -0.00018 0.00070 0.00133 0.00075 0.00163 0.00073 0.00015 0.00103 0.00015 0.00017 -0.00051 -0.00047 0.00009 0.00012 0.00027 0.00033 0.00032 0.00074 -0.00007 -0.00002 0.00020 0.00007 0.00000 -0.00009 0.00021 -0.00014 -0.00007 -0.00007 -0.00010 -0.00042 0.00024 -0.00007 -0.00008 -0.00022 0.00061 -0.00041 0.00009 -0.00004 -0.00060 -0.00092 -0.00069 -0.00069 0.00013 -0.00019 0.00067 -0.00014 0.00020 -0.00018 -0.00016 0.00024 0.00012 0.00041 -0.00043 0.00002 0.00055 -0.00020 0.00035 -0.00024 -0.00047 -0.00034 -0.00011 -0.00019 0.00044 -0.00034 0.00054 -0.00038 -0.00020 -0.00036 -0.00015 0.00062 0.00049 0.00065 0.00039 -0.00049 -0.00023 -0.00057 0.00026 0.00027 -0.00013 -0.00046 0.00008 0.00062 -0.00039 -0.00056 -0.00088 -0.00115 -0.00048 -0.00003 0.00018 -0.00085 -0.00041 -0.00019 -0.00006 0.00001 0.00049 0.00020 0.00027 0.00075 0.00057 -0.00020 0.00015 0.00003 -0.00075 -0.00039 0.00135 0.00110 0.00062 -0.00092 -0.00117 -0.00165 -0.00100 -0.00047 -0.00071 0.00138 0.00191 0.00167 0.00072 0.00145 0.00126 0.00060 0.00134 0.00115 0.00005 0.00078 0.00059 0.00405 0.00384 0.00468 0.00371 0.00351 0.00435 0.00405 0.00385 0.00468 -0.00102 -0.00109 -0.00038 -0.00126 -0.00133 -0.00062 -0.00147 -0.00154 -0.00083 0.00033 -0.00023 0.00062 0.00123 0.00067 0.00151 0.00073 0.00017 0.00101 2.75825 1.91117 2.84761 2.82363 2.81441 2.79171 2.79119 1.94127 2.95537 2.91235 2.11003 2.90715 2.10862 2.08639 2.91143 2.08238 2.10954 2.11411 2.08894 2.08918 2.11440 2.08678 2.10155 2.08555 2.08837 2.08774 1.78329 1.94773 2.04139 1.92435 1.94881 1.97348 1.97274 1.84691 1.97744 1.92718 1.91808 1.90281 1.89033 1.93210 1.92952 1.90174 1.90156 1.90790 1.89045 1.91844 1.90775 1.94566 1.89844 1.89735 1.89548 1.90147 1.97044 1.90753 1.88774 1.90820 1.88770 1.91161 1.90610 1.96886 1.90382 1.88360 1.88880 1.90350 1.88395 1.93348 1.92410 1.93231 1.88593 1.96774 1.93413 1.90031 1.90553 1.87342 1.87970 -0.53648 -2.62704 1.59454 1.35686 -2.82363 -0.69981 -2.68784 -0.58514 1.53868 -2.97326 1.20106 -0.87459 1.01042 -1.09843 3.10910 3.02708 0.94462 -1.15102 -1.00642 -3.08887 1.09867 1.02840 -1.06911 3.11243 -3.00670 1.17898 -0.92267 -1.03834 -3.12225 1.05991 2.99637 0.91246 -1.18857 0.77575 2.84131 -1.35598 -1.36519 0.70037 2.78627 2.84864 -1.36898 0.71692 1.08654 -1.05526 -3.11962 -3.13482 1.00657 -1.05779 -1.05779 3.08360 1.01924 -1.00437 1.14345 -3.08799 1.12099 -3.01437 -0.96262 -3.09937 -0.95155 1.10020 1.01235 3.09766 -1.13718 3.10049 -1.09738 0.95096 -1.12165 0.96366 3.01200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000062 0.006273 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.679837e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 9 26 4 5 6 7 8 20 9 10 11 7 12 13 8 14 15 16 17 18 19 21 22 23 24 25 1.4595 1.0113 1.5072 1.4944 1.4893 1.4772 1.4769 1.0271 1.5637 1.5408 1.1166 1.5384 1.1157 1.104 1.5407 1.102 1.1162 1.1188 1.1055 1.1056 1.1189 1.1045 1.112 1.1037 1.1052 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 12 2 2 2 8 8 14 3 3 3 5 5 16 3 3 3 6 6 18 1 1 1 4 4 21 4 4 4 23 23 24 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 5 6 6 8 20 20 9 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 4 21 22 21 22 22 23 24 25 24 25 25 102.1395 111.6198 116.9582 110.2597 111.6935 113.1249 113.0694 105.8595 113.2913 110.43 109.8594 109.0311 108.2965 110.7114 110.5627 108.9479 108.9446 109.2909 108.3393 109.9175 109.2746 111.4896 108.7527 108.724 108.6298 108.966 112.9039 109.3044 108.1344 109.3512 108.1261 109.5486 109.2231 112.8282 109.0897 107.8865 108.1926 109.0256 107.9199 110.8084 110.2559 110.7458 108.0411 112.7278 110.8249 108.9061 109.1743 107.3037 107.7211 -DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 26 26 26 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 20 20 20 7 7 7 20 20 20 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 21 22 9 10 11 9 10 11 7 12 13 7 12 13 8 14 15 8 14 15 5 16 17 5 16 17 6 18 19 6 18 19 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 -30.7059 -150.468 91.4266 77.7699 -161.78 -40.1062 -153.953 -33.5029 88.1709 -170.352 68.815 -50.1381 57.8816 -62.9514 178.0955 173.4062 54.1345 -65.957 -57.6648 -176.9366 62.972 58.8459 -61.3183 178.2938 -172.2186 67.6172 -52.7706 -59.4349 -178.8646 60.7692 171.6003 52.1705 -68.1956 44.4062 162.7119 -77.7642 -78.2541 40.0517 159.5756 163.2125 -78.4818 41.0421 62.0225 -60.6821 -179.009 -179.8245 57.4709 -60.856 -60.8389 176.4565 58.1296 -57.488 65.5772 -176.9069 64.3003 -172.6345 -55.1185 -177.4968 -54.4317 63.0843 57.984 177.4958 -65.1913 177.5745 -62.9137 54.3992 -64.3075 55.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/rA:26ONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856273 0.000000 5.470021 2.898386 0.000000 2.413802 1.461448 4.253611 0.000000 3.419569 1.468713 2.479146 2.412276 0.000000 4.191674 1.468476 2.479294 2.412163 2.414769 0.000000 4.512017 2.468111 1.464598 3.771911 1.530639 2.852914 0.000000 5.118796 2.468126 1.464730 3.771971 2.852988 1.530718 2.400375 0.000000 1.422311 2.438550 5.140244 1.528993 2.846445 3.757089 4.252388 4.905292 0.000000 2.924885 2.451092 5.133977 1.528967 3.765595 2.823297 4.918003 4.244583 2.532403 0.000000 3.342043 2.113410 4.440185 1.098870 2.666220 2.702972 4.083767 4.107773 2.135048 2.136388 0.000000 4.121068 2.127408 2.786533 2.662489 1.098300 2.731696 2.164407 3.301985 3.205575 4.073970 2.442744 0.000000 2.968379 2.137245 3.373157 2.725691 1.093038 3.380918 2.097060 3.817485 2.526158 4.142506 3.088338 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85956 0.94268 0.89066 1.12751 1.33992 1.00317 0.35129 0.52284 0.25042 1.15938 0.83085 0.83108 0.75705 0.91914 0.91506 1.19361 0.08439 0.04623 0.36337 1.15938 0.83097 0.83963 0.75107 0.93534 0.91182 1.20086 0.13287 0.05929 0.44436 1.17433 0.81407 0.73662 0.51013 0.81779 0.88847 0.90779 0.00321 -0.01549 0.15755 1.17426 0.81416 0.73311 0.59909 0.89095 0.86031 0.91234 0.07130 0.10626 0.18833 1.17426 0.81417 0.73349 0.60443 0.86247 0.86059 0.93914 0.04118 0.12214 0.18137 1.17428 0.81419 0.73096 0.62493 0.86091 0.86041 0.93378 0.11697 0.13234 0.20698 1.17427 0.81419 0.73092 0.62807 0.88997 0.85581 0.90989 0.14508 0.11897 0.19216 1.17434 0.81416 0.74311 0.61501 0.94951 0.92931 0.74041 0.23494 0.17684 0.06181 1.17420 0.81428 0.72535 0.69295 0.91749 0.88377 0.92813 0.21905 0.16210 0.23498 0.52188 0.29535 0.51755 0.27705 0.52345 0.26504 0.52051 0.25454 0.51790 0.28525 0.52025 0.29027 0.52031 0.26403 0.52043 0.26459 0.52006 0.28678 0.51492 0.21992 0.52072 0.25820 0.52568 0.25938 0.51754 0.26001 0.51007 0.24565 0.51368 0.26617 0.49271 0.15935 -2.0371 0.1672 0.4969 2.1034 -68.3046 -59.2441 -64.0770 3.4659 10.1232 -0.9350 -4.4294 4.6311 -0.2018 3.4659 10.1232 -0.9350 -34.4092 -4.3182 -4.2394 -8.9809 6.6088 1.0418 -1.2813 -2.3515 0.2141 -4.4538 -1438.1168 -549.9237 -194.4491 38.7029 100.9160 -9.8387 0.0968 -12.5928 7.7418 -335.0193 -295.9480 -125.6924 -14.1417 -2.4130 -1.1752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/rA:26ONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675248 0.000000 5.083143 2.879928 0.000000 2.462422 1.507164 4.329095 0.000000 3.453720 1.494447 2.454829 2.482877 0.000000 3.883151 1.489278 2.465272 2.554332 2.448000 0.000000 4.259901 2.495246 1.477247 3.838906 1.538407 2.899817 0.000000 4.605733 2.480906 1.476890 3.878770 2.881048 1.540663 2.444663 0.000000 1.459523 2.450503 5.176759 1.563741 3.079497 3.797764 4.319262 4.850194 0.000000 3.123847 2.545954 5.197394 1.540759 3.844616 2.902518 5.037141 4.355812 2.540905 0.000000 3.403591 2.166397 4.617955 1.116620 2.606114 3.063328 4.111068 4.410188 2.197925 2.168177 0.000000 4.359328 2.156270 2.730325 2.821017 1.115726 2.735982 2.173945 3.304661 3.693675 4.100516 2.511038 0.000000 3.137978 2.126910 3.409740 2.641535 1.104034 3.401328 2.169748 3.871526 2.674188 4.155142 2.715740 1.799692 0.000000 3.913595 2.125052 3.411121 2.771665 3.402895 1.101998 3.884079 2.163257 3.970732 2.527212 3.459734 3.749137 4.231156 0.000000 4.730470 2.163750 2.739707 2.900055 2.748886 1.116208 3.326104 2.173395 4.347575 3.200863 3.016459 2.563580 3.758030 1.801723 0.000000 3.836904 2.772811 2.172666 4.093193 2.165613 3.339209 1.118815 2.762690 4.246302 5.244133 4.590157 3.086589 2.448690 4.131604 4.037517 0.000000 5.091836 3.445901 2.117548 4.643966 2.171582 3.885910 1.105455 3.396953 5.033717 5.949867 4.722626 2.466084 2.517954 4.920731 4.117845 1.800927 0.000000 5.589094 3.432386 2.116302 4.706693 3.871083 2.170279 3.396580 1.105586 5.812788 4.941578 5.174589 4.101067 4.910675 2.505895 2.461439 3.773467 4.219755 0.000000 4.232357 2.750155 2.171526 4.124278 3.312468 2.164398 2.757218 1.118944 4.809764 4.538862 4.869296 4.011055 4.110985 2.437303 3.084336 2.603832 3.771724 1.801895 0.000000 5.890168 3.863520 1.027104 5.335343 3.376314 3.383894 2.104517 2.103555 6.107535 6.175263 5.639735 3.640078 4.232437 4.228394 3.644594 2.564586 2.415187 2.409444 2.566073 0.000000 2.083779 3.406551 6.220153 2.204797 4.126127 4.617610 5.414811 5.791975 1.104498 2.640746 2.662399 4.619884 3.704780 4.612053 5.093971 5.342025 6.117840 6.692184 5.739279 7.167919 0.000000 2.125975 2.856352 5.248331 2.216671 2.916161 4.320650 4.158504 5.232722 1.111970 3.487294 2.435213 3.468442 2.161417 4.723850 4.770287 4.125367 4.655904 6.256063 5.261611 6.141868 1.793633 0.000000 4.094397 2.863556 5.089509 2.214943 4.117378 2.678721 5.216732 4.172214 3.526411 1.103661 2.545632 4.165641 4.655633 2.210965 2.682379 5.583864 6.120850 4.539627 4.545052 6.045135 3.701911 4.371992 0.000000 2.817333 2.825224 5.367691 2.192269 4.266538 3.096009 5.244035 4.339323 2.769816 1.105160 3.097514 4.744377 4.565602 2.455328 3.683688 5.242405 6.248820 4.912239 4.262115 6.272405 2.857903 3.845851 1.800184 0.000000 3.578524 3.482277 6.214575 2.167476 4.629404 3.971114 5.945728 5.445072 2.768243 1.104902 2.470983 4.797843 4.762300 3.612224 4.147015 6.152412 6.789293 6.027758 5.628307 7.210599 2.425162 3.662996 1.778843 1.784811 0.000000 1.011257 1.970867 4.138376 2.326047 2.816325 3.071042 3.428243 3.629414 1.942580 3.080116 3.324951 3.802207 2.759989 3.194453 4.010615 3.000005 4.354763 4.628670 3.233008 4.922462 2.817460 2.526333 3.862829 2.772361 3.808683 0.000000 2.1766034 0.8866876 0.7584842 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4160 LenP2D= 14732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.187436603967 -460.241081192607 -0.053644588641 -460.401453229806 -0.160372037199 -460.405590702570 -0.004137472764 -460.408562431522 -0.002971728952 -460.408586176842 -0.000023745321 -460.408594481836 -0.000008304994 -460.408527936079 0.000066545757 -460.408528109061 -0.000000172982 -460.408528142735 -0.000000033674 -460.408528173874 -0.000000031140 -460.408528175923 -0.000000002049 -460.408528175965 -0.000000000042 -460.408528175961 0.000000000004 -460.408528176 14 4.588022629879e+02 -2.278716548076e+03 7.568089479915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01440416e-01 6.57620629e-02 1.95498506e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021966185 -0.008520152 -0.019189412 -0.001405582 -0.003742470 -0.007383063 -0.000095143 0.002016756 0.011440000 0.008415325 0.001074936 -0.000673597 -0.017561570 -0.006379837 -0.009492927 -0.015269925 -0.000604482 -0.014338393 -0.005011374 -0.003663133 0.005891271 -0.005052341 0.005218602 0.003786719 0.013357648 0.009443985 0.010054788 0.010204007 0.004449512 0.000842947 -0.001568563 0.001770188 0.016258441 -0.002546883 0.000792126 0.012444640 0.007719206 -0.002636288 -0.000614212 0.006449495 0.001736258 -0.001568188 -0.002948580 0.002790651 0.012354928 0.008761164 -0.004845269 -0.012028013 -0.001799074 -0.005738595 0.004235815 -0.003346404 0.006371690 0.001904911 0.007947129 0.001869486 -0.012974172 -0.011243664 -0.001280710 0.000938279 0.005114703 0.003091625 0.000569959 -0.008101473 -0.005300056 0.008695763 -0.003526261 0.003886662 0.001828829 -0.001023792 -0.002335979 -0.004311220 0.006068605 -0.000855098 0.001472975 -0.015502838 0.001389592 -0.010147067 0.021966185 0.007838885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.424419909731 -460.424576614542 -0.000156704811 -460.424572419884 0.000004194658 -460.424579171863 -0.000006751979 -460.424624797346 -0.000045625483 -460.424624999207 -0.000000201861 -460.424624987816 0.000000011391 -460.424625028754 -0.000000040938 -460.424625030090 -0.000000001336 -460.424625030137 -0.000000000048 -460.424625030146 -0.000000000009 -460.424625030 11 4.581032412247e+02 -2.268183398875e+03 7.520129334200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 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 -18.724173 -14.002505 -13.982614 -9.932952 -9.926836 -9.921992 -9.921893 -9.920683 -9.920669 -9.886846 -0.901028 -0.853476 -0.809584 -0.696100 -0.692977 -0.616609 -0.601971 -0.571311 -0.525254 -0.495023 -0.466088 -0.425775 -0.421231 -0.413941 -0.406057 -0.401083 -0.388090 -0.357006 -0.354863 -0.342856 -0.331468 -0.324787 -0.321263 -0.307807 -0.292492 -0.289926 -0.251524 -0.191656 -0.181106 -0.171377 0.054406 0.074208 0.084409 0.090944 0.099978 0.108542 0.115278 0.123320 0.131255 0.135441 0.138890 0.149158 0.151616 0.156730 0.162275 0.174456 0.179680 0.184508 0.196397 0.201418 0.210149 0.216089 0.222481 0.234349 0.236210 0.246093 0.279976 0.293220 0.300345 0.328721 0.332596 0.339552 0.348497 0.352626 0.363113 0.373307 0.383380 0.398188 0.423349 0.427421 0.443361 0.468955 0.473998 0.482436 0.503831 0.543859 0.581328 0.602957 0.636357 0.700879 0.748478 0.766906 0.808962 0.827067 0.852148 0.874411 0.893731 0.911753 0.924510 0.956410 0.971693 0.976082 1.010304 1.015093 1.033160 1.066119 1.093174 1.110175 1.119455 1.126187 1.134256 1.138585 1.162003 1.201009 1.222863 1.229274 1.287527 1.332218 1.456125 1.485549 1.559672 1.698096 22.460667 22.535837 22.567646 22.606096 22.625701 22.641600 22.671308 31.490458 31.530197 41.526812 29.118747 22.049960 22.049526 15.959895 15.959352 15.958459 15.958501 15.957080 15.958212 15.956284 2.388377 1.741390 1.872826 1.510471 1.475487 1.499383 1.544068 1.526385 1.488163 1.279357 1.134664 1.329648 1.143174 1.207714 1.085781 1.222408 1.465829 1.278356 1.149159 1.353091 1.202880 1.198371 1.279460 1.175974 1.514757 1.486409 2.008643 2.136031 1.794493 1.632856 1.348570 1.347916 1.321991 1.272602 1.265111 1.159230 1.238640 1.293978 1.398886 1.021053 1.282614 1.222523 1.420617 1.392769 1.417826 1.291131 1.164837 1.374953 1.177827 1.292070 1.564788 1.387380 1.584435 1.669883 1.496267 1.483930 1.574863 1.275252 1.476413 1.645522 1.896557 2.159272 1.584265 2.017116 1.888357 1.519425 2.465370 2.150309 2.181628 2.041949 2.298507 2.107922 2.298192 2.241997 2.004735 1.967946 1.950957 1.930860 2.379057 2.401705 2.393314 2.472309 2.391049 2.712586 2.832988 2.580869 2.706680 3.051844 3.067458 2.807442 2.847207 2.928253 2.791917 3.022495 2.967031 2.653381 2.808415 2.705493 2.632947 2.554390 2.614261 2.681810 2.707167 2.809504 2.798621 2.914340 2.779936 2.913173 3.507332 2.986988 3.891933 4.787250 57.407830 57.409813 57.413124 57.387892 57.386321 57.378983 57.388576 80.073719 80.071722 105.851100 4.581032412247D+02 PT971S Fri Jun 9 03:00:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.420327 -0.100160 -0.265594 0.005524 -0.350111 -0.333240 -0.455753 -0.459343 -0.439434 -0.752294 0.182763 0.205396 0.211507 0.224956 0.196843 0.189478 0.215656 0.214971 0.193165 0.265156 0.221077 0.214941 0.222455 0.244288 0.220149 0.347933 0.00000 -9.92199 -9.92189 -9.92068 -9.92067 -9.88685 -0.90103 -0.85348 -0.80958 -0.69610 -0.69298 -0.61661 -0.60197 -0.57131 -0.52525 -0.49502 -0.46609 -0.42577 -0.42123 -0.41394 -0.40606 -0.40108 -0.38809 -0.35701 -0.35486 -0.34286 -0.33147 -0.32479 -0.32126 -0.30781 -0.29249 -0.28993 -0.25152 -0.19166 -0.18111 -0.17138 0.05441 0.07421 0.08441 0.09094 0.09998 0.10854 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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 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 -18.72417 -14.00251 -13.98261 -9.93295 -9.92684 -9.92199 -9.92189 -9.92068 -9.92067 -9.88685 -0.90103 -0.85348 -0.80958 -0.69610 -0.69298 -0.61661 -0.60197 -0.57131 -0.52525 -0.49502 -0.46609 -0.42577 -0.42123 -0.41394 -0.40606 -0.40108 -0.38809 -0.35701 -0.35486 -0.34286 -0.33147 -0.32479 -0.32126 -0.30781 -0.29249 -0.28993 -0.25152 -0.19166 -0.18111 -0.17138 0.05441 0.07421 0.08441 0.09094 0.09998 0.10854 0.11528 0.12332 0.13125 0.13544 0.13889 0.14916 0.15162 0.15673 0.16227 0.17446 0.17968 0.18451 0.19640 0.20142 0.21015 0.21609 0.22248 0.23435 0.23621 0.24609 0.27998 0.29322 0.30035 0.32872 0.33260 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-0.05148 -0.01841 0.04692 0.03364 -0.01525 -0.06243 -0.04834 -0.00360 0.05504 0.00733 0.03414 0.06467 -0.04677 -0.03979 0.04488 -0.02387 0.03284 -0.02249 0.03039 -0.03072 -0.04106 -0.09982 0.05325 0.03148 -0.04389 -0.01348 -0.00944 0.06017 0.07484 0.02374 -0.00868 0.15050 0.03825 -0.02470 -0.02336 0.04732 0.01836 0.05101 -0.02745 0.02882 -0.02969 0.05408 0.02896 0.00854 -0.05034 -0.06184 0.06687 0.39910 -0.23535 -0.03574 -0.11233 -0.13750 -0.09638 0.24468 -0.10386 -0.10268 0.12750 0.13042 -0.41538 0.23267 0.09436 -0.03821 0.10011 -0.02713 -0.49816 -0.62823 0.11655 0.32058 0.34537 0.14532 0.26279 0.23339 -0.28410 -0.27920 -0.36415 -0.18753 -0.08855 0.14573 0.04784 0.02577 -0.53758 0.00163 0.00009 -0.00400 -0.00296 -0.00748 0.00502 0.00063 0.00136 0.00102 -0.01956 0.00130 -0.00010 0.00032 0.00036 0.00076 -0.00041 -0.00035 0.00025 0.00041 -0.00046 -0.00050 0.00261 -0.00195 -0.01378 0.00630 0.00630 -0.03264 0.01735 0.04109 0.00582 0.01006 -0.08609 0.03088 0.04185 0.00210 -0.02477 -0.09244 0.08218 -0.02157 0.04077 0.00541 -0.02290 0.01552 -0.01181 0.01427 0.00113 0.08901 -0.02905 -0.06448 0.03872 -0.19143 -0.28141 -0.41712 0.06701 0.03371 -0.12548 -0.39111 -0.69088 0.15938 0.62327 -0.06868 0.42799 0.15643 -0.27710 -0.11489 0.27919 -0.30498 0.36872 -0.12804 0.27990 -0.33072 -0.40618 -0.65663 0.15161 0.30854 -0.54719 0.04465 -0.04329 0.10687 -0.10273 0.06075 -0.08366 0.04633 0.43007 0.10444 0.16587 0.26258 0.08177 0.01735 0.00024 0.16685 -0.21557 -0.03862 0.20843 -0.17681 0.24079 0.01623 -0.24535 -0.62459 -0.08867 -0.18831 -0.30760 0.23347 0.19921 -0.97094 0.31134 -0.08867 -0.56179 -0.54172 -0.00424 0.97985 0.13186 -1.21412 -0.83422 1.01042 0.65415 0.68301 -0.32376 -0.45805 -0.10110 -0.27282 -0.08952 -0.54655 0.58776 0.39853 0.91214 -0.44750 0.27360 -0.40929 -0.00680 -0.00818 -0.14637 -0.01050 -0.02595 0.00203 -0.00321 0.04565 -0.00922 0.00457 -0.01784 -0.02509 -0.08047 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 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85948 0.94592 0.90721 1.09931 1.32293 1.01319 0.31543 0.53037 0.31927 1.15942 0.83091 0.82450 0.77534 0.90375 0.93508 1.16038 0.11275 0.11462 0.37602 1.15935 0.83107 0.83282 0.74634 0.93033 0.93239 1.18461 0.13814 0.10643 0.43169 1.17442 0.81413 0.73486 0.53880 0.78330 0.88289 0.90328 0.01517 0.02264 0.17101 1.17433 0.81417 0.73346 0.61026 0.88601 0.86003 0.88591 0.06290 0.13045 0.15646 1.17433 0.81420 0.73406 0.61323 0.86235 0.84017 0.92930 0.05139 0.12031 0.18257 1.17433 0.81423 0.73094 0.63473 0.86069 0.84486 0.92555 0.11917 0.11689 0.20527 1.17433 0.81422 0.73025 0.63790 0.88052 0.86081 0.88906 0.13449 0.12586 0.17776 1.17443 0.81421 0.74300 0.61015 0.92848 0.91682 0.73343 0.18152 0.15726 0.05915 1.17423 0.81431 0.72328 0.70530 0.91088 0.87475 0.92918 0.22237 0.15454 0.23516 0.51517 0.29002 0.51033 0.28538 0.51716 0.26908 0.51776 0.25803 0.51095 0.29028 0.51039 0.29839 0.51518 0.27258 0.51524 0.27423 0.51038 0.30178 0.50648 0.22283 0.51645 0.28196 0.51788 0.30486 0.51327 0.25848 0.50716 0.25527 0.51015 0.26949 0.46393 0.18732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.445466 -0.192779 -0.293165 -0.040508 -0.313982 -0.321912 -0.426656 -0.425207 -0.318443 -0.743999 0.194809 0.204292 0.213754 0.224205 0.198767 0.191218 0.212249 0.210527 0.187840 0.270687 0.201592 0.177260 0.228251 0.237563 0.220359 0.348747 0.00000 -8.52878775e-01 4.10692750e-01 6.38024316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1678 1.0439 1.6217 2.9015 -63.3449 -61.1473 -66.3456 4.9639 10.5189 -3.8002 0.2677 2.4653 -2.7330 4.9639 10.5189 -3.8002 -19.9804 0.2566 7.6204 -9.3690 2.7755 5.5040 -8.0811 3.4113 5.6173 -5.6217 -1300.8901 -543.2671 -261.1963 7.7346 71.0288 -28.0098 -11.8371 -3.2089 -6.0810 -320.4878 -308.0352 -138.2934 -20.9689 1.9992 2.2382 0 -460.424625 9.072E-9 9.908E-5 0.1990286,1.8329061,-2.0319347,3.6905143,7.8205265,-2.8253524 C01 [X(C7H16N2O1)] -0.8528788 0.4106927 0.6380243 @ 0.000154514 -0.000113722 0.000009257 0.000059327 -0.000148450 0.000106768 0.000041059 0.000070255 0.000286039 -0.000134267 -0.000032188 0.000174442 0.000080361 0.000097600 -0.000072951 0.000022281 -0.000006639 -0.000138165 0.000064870 -0.000154574 -0.000187325 0.000089703 0.000092098 -0.000231975 0.000206388 -0.000032943 -0.000076706 0.000040859 0.000353875 0.000053140 -0.000034560 -0.000006467 -0.000080263 0.000027614 0.000027970 0.000054367 0.000043865 0.000000235 0.000084252 -0.000047193 0.000017539 0.000058226 -0.000001241 0.000024970 0.000032278 -0.000045150 0.000062440 0.000050208 0.000025929 0.000064197 0.000053510 0.000010718 -0.000047501 0.000047356 -0.000063185 -0.000075943 0.000058314 -0.000076650 -0.000075410 -0.000096717 -0.000151262 0.000018105 0.000030377 -0.000067806 -0.000055275 0.000040859 0.000017894 -0.000029048 -0.000043183 -0.000002577 -0.000009956 0.000002070 -0.000039183 -0.000071580 -0.000105532 -0.000222306 0.000030410 -0.000108646 128.08769999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/rA:26ONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000070629 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/rA:26ONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10625.inp" -scrdir="/scratch/" chk=000070629-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 000070629 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000371 0.000117 0.018623 0.006389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.051886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.6425937267 132 304 132 40 40 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/rA:26ONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675248 0.000000 5.083143 2.879927 0.000000 2.462421 1.507164 4.329095 0.000000 3.453720 1.494448 2.454828 2.482877 0.000000 3.883151 1.489278 2.465271 2.554332 2.447999 0.000000 4.259901 2.495246 1.477247 3.838906 1.538407 2.899816 0.000000 4.605733 2.480905 1.476890 3.878770 2.881047 1.540663 2.444663 0.000000 1.459523 2.450504 5.176759 1.563741 3.079497 3.797764 4.319262 4.850194 0.000000 3.123847 2.545955 5.197394 1.540760 3.844616 2.902518 5.037141 4.355812 2.540905 0.000000 3.403591 2.166398 4.617955 1.116621 2.606115 3.063329 4.111068 4.410188 2.197925 2.168178 0.000000 4.359328 2.156271 2.730325 2.821018 1.115726 2.735982 2.173945 3.304661 3.693676 4.100517 2.511038 0.000000 3.137978 2.126911 3.409740 2.641535 1.104034 3.401328 2.169748 3.871526 2.674189 4.155142 2.715740 1.799693 0.000000 3.913595 2.125051 3.411120 2.771665 3.402895 1.101998 3.884080 2.163256 3.970733 2.527212 3.459734 3.749137 4.231157 0.000000 4.730470 2.163750 2.739707 2.900056 2.748886 1.116207 3.326105 2.173395 4.347576 3.200863 3.016460 2.563580 3.758031 1.801723 0.000000 3.836904 2.772811 2.172665 4.093192 2.165612 3.339208 1.118815 2.762689 4.246302 5.244133 4.590157 3.086589 2.448690 4.131604 4.037517 0.000000 5.091836 3.445901 2.117548 4.643966 2.171582 3.885910 1.105455 3.396953 5.033718 5.949867 4.722626 2.466084 2.517954 4.920731 4.117845 1.800927 0.000000 5.589094 3.432386 2.116302 4.706693 3.871083 2.170279 3.396581 1.105586 5.812788 4.941578 5.174589 4.101067 4.910676 2.505895 2.461439 3.773467 4.219756 0.000000 4.232357 2.750154 2.171526 4.124278 3.312468 2.164398 2.757219 1.118945 4.809764 4.538862 4.869296 4.011056 4.110986 2.437302 3.084336 2.603832 3.771724 1.801895 0.000000 5.890168 3.863520 1.027105 5.335343 3.376313 3.383894 2.104517 2.103555 6.107536 6.175263 5.639735 3.640077 4.232437 4.228394 3.644594 2.564586 2.415187 2.409444 2.566074 0.000000 2.083778 3.406552 6.220153 2.204796 4.126127 4.617611 5.414811 5.791975 1.104497 2.640746 2.662399 4.619885 3.704780 4.612053 5.093971 5.342025 6.117839 6.692185 5.739279 7.167919 0.000000 2.125975 2.856353 5.248331 2.216671 2.916162 4.320650 4.158505 5.232722 1.111971 3.487295 2.435213 3.468443 2.161417 4.723850 4.770288 4.125367 4.655904 6.256064 5.261611 6.141868 1.793632 0.000000 4.094397 2.863556 5.089509 2.214944 4.117378 2.678721 5.216731 4.172214 3.526411 1.103661 2.545633 4.165641 4.655633 2.210965 2.682379 5.583863 6.120850 4.539627 4.545052 6.045135 3.701912 4.371993 0.000000 2.817333 2.825225 5.367691 2.192269 4.266539 3.096010 5.244036 4.339323 2.769817 1.105160 3.097515 4.744378 4.565603 2.455328 3.683688 5.242405 6.248820 4.912239 4.262115 6.272406 2.857904 3.845852 1.800184 0.000000 3.578524 3.482277 6.214575 2.167476 4.629404 3.971114 5.945728 5.445072 2.768244 1.104902 2.470983 4.797843 4.762301 3.612224 4.147015 6.152412 6.789293 6.027758 5.628307 7.210599 2.425163 3.662997 1.778844 1.784811 0.000000 1.011258 1.970867 4.138375 2.326047 2.816325 3.071042 3.428243 3.629414 1.942580 3.080117 3.324951 3.802207 2.759989 3.194453 4.010616 3.000005 4.354762 4.628670 3.233007 4.922462 2.817460 2.526333 3.862829 2.772362 3.808684 0.000000 C7H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/rA:26ONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1766035 0.8866876 0.7584842 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= 4278 NPrTT= 21168 LenC2= 4160 LenP2D= 14732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.222556002848 -460.268932478021 -0.046376475173 -460.415385514564 -0.146453036543 -460.420587686804 -0.005202172240 -460.424460398774 -0.003872711970 -460.424551070958 -0.000090672184 -460.424564676229 -0.000013605271 -460.424659105465 -0.000094429236 -460.424659216111 -0.000000110646 -460.424659379007 -0.000000162896 -460.424659412973 -0.000000033966 -460.424659415531 -0.000000002559 -460.424659415632 -0.000000000101 -460.424659415647 -0.000000000015 -460.424659415652 -0.000000000005 -460.424659416 15 4.581030963908e+02 -2.268183240831e+03 7.520128912981e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714835. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 8.32D+01 1.79D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 4.93D+00 3.30D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 8.56D-03 1.04D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 1.62D-06 1.26D-04. 35 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.15D-10 1.76D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 5.70D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.497 -0.260 90.223 2.092 2.372 79.399 149.603 3.335 139.350 -0.819 1.638 138.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT893.700S Fri Jun 9 03:04:57 2017 -18.72417 -14.00251 -13.98261 -9.93295 -9.92683 -9.92200 -9.92190 -9.92069 -9.92068 -9.88685 -0.90103 -0.85348 -0.80959 -0.69610 -0.69298 -0.61661 -0.60197 -0.57131 -0.52525 -0.49503 -0.46609 -0.42578 -0.42123 -0.41394 -0.40606 -0.40109 -0.38809 -0.35701 -0.35487 -0.34286 -0.33146 -0.32479 -0.32126 -0.30781 -0.29250 -0.28992 -0.25152 -0.19165 -0.18110 -0.17137 0.05440 0.07421 0.08440 0.09094 0.09997 0.10854 0.11527 0.12332 0.13126 0.13544 0.13889 0.14916 0.15161 0.15673 0.16227 0.17445 0.17968 0.18450 0.19639 0.20142 0.21014 0.21608 0.22248 0.23435 0.23621 0.24609 0.27997 0.29321 0.30034 0.32872 0.33259 0.33955 0.34850 0.35262 0.36310 0.37330 0.38338 0.39819 0.42335 0.42741 0.44335 0.46894 0.47399 0.48243 0.50382 0.54386 0.58133 0.60296 0.63636 0.70086 0.74847 0.76688 0.80896 0.82706 0.85214 0.87442 0.89370 0.91175 0.92451 0.95640 0.97170 0.97608 1.01030 1.01509 1.03316 1.06611 1.09317 1.11018 1.11945 1.12619 1.13425 1.13858 1.16201 1.20101 1.22288 1.22927 1.28753 1.33222 1.45613 1.48554 1.55968 1.69810 22.46067 22.53584 22.56764 22.60610 22.62570 22.64160 22.67131 31.49046 31.53019 41.52682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.445460 -0.192739 -0.293091 -0.040486 -0.314201 -0.321935 -0.426654 -0.425345 -0.318482 -0.743910 0.194803 0.204343 0.213808 0.224209 0.198800 0.191220 0.212255 0.210559 0.187876 0.270678 0.201600 0.177259 0.228246 0.237547 0.220351 0.348748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.096712 -0.192739 -0.022413 0.154317 0.103950 0.101074 -0.023179 -0.026911 0.060377 -0.057766 0.00000 8.12544052e-01 4.78890027e-01 -6.43179231e-01 1.05497027e+02 -2.60304669e-01 9.02233168e+01 2.09213358e+00 2.37224116e+00 7.93989795e+01 -27.8403 -10.8192 -0.0009 -0.0006 0.0003 10.1068 52.9220 73.4951 119.7617 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 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|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 52.5970 73.2390 119.7136 204.7044 225.9027 258.9943 274.7635 322.5546 340.4221 404.9515 424.9408 444.6581 457.7051 522.8503 631.2679 682.3779 706.5305 741.0794 836.2871 846.4845 880.7409 919.6411 930.9163 948.2417 975.6021 1042.7635 1051.1961 1063.8646 1080.8314 1095.6169 1103.0354 1132.4962 1152.1070 1170.0952 1187.3554 1203.5169 1244.3860 1251.3902 1274.4421 1301.2722 1317.4515 1319.6709 1334.1175 1343.6383 1371.4562 1387.3848 1388.9989 1410.5109 1444.7568 1452.8685 1458.0140 1463.0913 1469.2407 1479.0222 1482.2452 1496.1990 2864.5666 2871.1360 2891.2844 2900.0745 2908.9937 2939.9043 2987.4906 3037.7882 3040.7190 3045.7168 3054.2034 3069.8003 3082.9485 3090.6003 3219.8105 3465.9186 3.4794 4.6618 2.8119 2.3398 2.9508 1.8570 1.3900 2.3284 2.1589 2.1975 2.5502 2.4830 2.9347 1.5981 2.7985 1.7461 1.0965 2.5109 3.1357 1.4870 2.6864 2.0789 1.7020 2.1018 2.8527 1.9254 1.7188 1.8808 1.8620 2.7524 2.1372 1.6290 2.2668 2.3328 1.2284 1.2699 1.5277 1.2925 1.3258 1.2010 1.3993 1.2579 1.2704 1.4339 1.3958 1.4155 1.2820 1.2076 1.3448 1.0807 1.0754 1.0921 1.1056 1.0540 1.0565 1.0799 1.0713 1.0697 1.0809 1.0701 1.0684 1.0717 1.0360 1.0891 1.0913 1.0932 1.0905 1.0918 1.0975 1.1003 1.0634 1.0754 0.0057 0.0147 0.0237 0.0578 0.0887 0.0734 0.0618 0.1427 0.1474 0.2123 0.2713 0.2893 0.3622 0.2574 0.6571 0.4790 0.3225 0.8125 1.2921 0.6278 1.2278 1.0359 0.8690 1.1135 1.5998 1.2335 1.1190 1.2542 1.2816 1.9466 1.5321 1.2310 1.7728 1.8818 1.0204 1.0837 1.3938 1.1925 1.2687 1.1982 1.4309 1.2907 1.3322 1.5253 1.5468 1.6053 1.4573 1.4155 1.6538 1.3440 1.3469 1.3774 1.4062 1.3584 1.3676 1.4243 5.1795 5.1956 5.3238 5.3026 5.3266 5.4576 5.4478 5.9214 5.9450 5.9750 5.9936 6.0619 6.1460 6.1922 6.4954 7.6109 2.6363 4.8441 5.0928 0.7412 1.8486 0.6625 1.0284 11.3060 0.6534 0.9235 2.9288 10.4124 0.8567 81.1880 5.3393 68.8262 93.2895 15.6834 3.4127 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