Gaussian 09 GINC-KIMIK2020 CBGUSER 000188973 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:9,12,7,6,11,8,10,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:22OOONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s2s8;s3s10;s9s11;s7;s7;s9;s12;s4;s1;s2;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24867.inp" -scrdir="/scratch/" chk=000188973.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000188973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 12 8 18 10 19 11 22 5 7 17 20 21 7 8 9 13 14 10 12 15 11 12 16 1.3667 1.0031 1.3796 0.9976 1.377 0.9898 1.4511 1.5087 1.0402 1.0282 1.0272 1.5034 1.4104 1.4013 1.1142 1.1178 1.4113 1.3979 1.0938 1.4065 1.3991 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 5 5 7 4 4 20 7 7 8 4 4 4 6 6 13 1 1 6 6 6 12 2 2 8 3 3 10 9 9 11 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 22 7 17 17 20 21 21 8 9 9 6 13 14 13 14 14 6 10 10 12 15 15 8 11 11 10 12 12 11 16 16 110.7098 109.806 111.549 108.9703 106.1837 107.5976 106.5723 107.762 104.8535 120.1577 121.2128 118.6264 109.0391 108.0714 112.8165 109.7527 110.6693 106.4058 118.0275 121.4292 120.5429 121.7572 118.7075 119.5338 116.2256 124.5915 119.1829 114.9406 124.167 120.8924 118.9978 120.2723 120.7299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 22 22 7 7 17 17 5 5 5 17 17 17 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 15 15 2 2 8 8 3 3 10 10 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 10 10 11 11 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 6 10 8 11 10 12 20 21 20 21 6 13 14 6 13 14 4 13 14 4 13 14 1 10 1 10 12 15 12 15 2 11 2 11 11 16 11 16 3 12 3 12 9 16 9 16 -179.6708 0.5694 -179.7952 0.1087 179.9832 -0.0037 -176.4884 -64.3916 67.876 179.9728 -167.6916 73.055 -44.3055 -52.9692 -172.2226 70.4169 127.3444 -114.4532 2.6896 -53.3014 64.901 -177.9562 -0.5038 179.2582 -179.8745 -0.1125 -179.4435 1.0007 -0.0796 -179.6355 -0.1332 179.9575 -179.887 0.2037 0.1758 -179.8422 179.7281 -0.2899 0.0053 179.9927 179.9065 -0.1061 179.9056 -0.0763 -0.0805 179.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 22018 LenC2= 3999 LenP2D= 13982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.42D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00465 0.00939 0.01543 0.01956 0.01963 0.01974 0.01991 0.01995 0.02038 0.02055 0.02094 0.02109 0.02128 0.02172 0.02320 0.03673 0.05096 0.06134 0.09792 0.12599 0.12817 0.15309 0.15434 0.15807 0.16002 0.16059 0.16117 0.16208 0.21930 0.22370 0.23828 0.24443 0.24692 0.24855 0.25002 0.25110 0.25577 0.30602 0.31804 0.32250 0.33151 0.34379 0.35460 0.37207 0.40016 0.41491 0.41694 0.42736 0.43294 0.43841 0.45009 0.45493 0.45742 0.47344 0.48330 0.49177 0.49497 0.50537 0.51477 RFO step: Lambda=-1.50574478D-07. 1 2 3 0.00203212 0.00000300 0.00000000 0.00000195 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.65077 1.87844 2.66312 1.87293 2.67705 1.86431 2.70619 2.81596 1.94420 1.93534 1.95250 2.87343 2.67737 2.67860 2.09571 2.10722 2.66814 2.67321 2.06714 2.66096 2.66416 2.07201 1.89596 1.90810 1.94694 2.01250 1.91026 1.95034 1.94598 2.00987 1.96915 2.09949 2.12384 2.05984 1.93654 1.87009 1.96877 1.92326 1.90616 1.85702 2.09944 2.07970 2.10404 2.12771 2.05426 2.10121 2.04005 2.14043 2.10271 1.98853 2.19856 2.09609 2.07598 2.10122 2.10598 -3.12758 0.01818 -3.13992 0.00024 3.13421 -0.00836 -1.58954 0.68301 2.47733 -1.53331 -3.12583 1.05715 -0.98067 -0.92995 -3.03015 1.21521 2.57046 -1.64438 0.38956 -0.57794 1.49041 -2.75884 -0.00473 3.13264 -3.13976 -0.00240 -3.13428 0.01109 0.00066 -3.13716 -0.00365 3.13934 -3.14106 0.00193 0.00155 -3.14138 3.13927 -0.00366 0.00091 -3.13976 3.14102 0.00035 3.14058 0.00033 -0.00205 3.14088 -0.00008 -0.00008 -0.00008 -0.00007 -0.00006 -0.00003 0.00011 0.00012 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00000 0.00003 0.00007 0.00003 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 -0.00009 0.00002 -0.00011 0.00001 0.00009 0.00017 0.00007 0.00008 0.00001 0.00001 0.00004 0.00003 0.00002 -0.00006 0.00006 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 0.00004 0.00018 0.00002 -0.00021 0.00014 0.00024 -0.00009 0.00020 -0.00021 0.00001 -0.00024 0.00009 -0.00003 -0.00008 0.00010 0.00018 0.00004 -0.00002 -0.00002 0.00000 -0.00009 0.00009 -0.00002 0.00004 -0.00002 0.00006 -0.00009 0.00002 0.00001 0.00001 -0.00002 0.00012 0.00018 0.00003 0.00004 0.00000 0.00001 -0.00149 -0.00126 -0.00136 -0.00113 0.00076 0.00095 0.00069 0.00077 0.00095 0.00069 -0.00247 -0.00256 -0.00234 -0.00239 -0.00249 -0.00226 0.00006 -0.00001 -0.00001 -0.00008 0.00000 0.00034 0.00008 0.00042 -0.00004 -0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00036 -0.00035 0.00004 0.00003 0.00005 0.00004 -0.00005 -0.00007 -0.00004 -0.00006 -0.00010 -0.00016 -0.00010 -0.00016 -0.00006 -0.00008 0.00038 0.00034 -0.00005 -0.00006 0.00008 0.00002 -0.00008 0.00007 -0.00013 -0.00011 0.00006 0.00004 -0.00002 0.00004 0.00017 0.00009 0.00007 0.00010 0.00023 -0.00037 -0.00021 0.00003 -0.00017 -0.00033 -0.00005 -0.00002 -0.00010 0.00012 0.00000 0.00011 -0.00023 -0.00007 -0.00015 0.00036 0.00010 -0.00005 -0.00005 -0.00010 0.00022 -0.00012 0.00000 -0.00005 0.00005 0.00001 0.00006 -0.00007 0.00005 0.00013 -0.00018 -0.00011 -0.00013 -0.00011 -0.00014 0.00041 0.00018 0.00009 -0.00044 0.00053 0.00000 0.00136 0.00138 0.00100 0.00078 0.00079 0.00042 -0.00075 -0.00066 -0.00036 -0.00049 -0.00040 -0.00010 0.00016 0.00018 -0.00009 -0.00007 -0.00022 -0.00047 0.00003 -0.00022 0.00008 0.00011 0.00006 0.00009 -0.00001 0.00000 0.00025 0.00025 -0.00025 -0.00004 -0.00028 -0.00007 0.00027 0.00026 0.00003 0.00003 -0.00020 -0.00014 -0.00019 -0.00014 -0.00017 -0.00007 0.00046 0.00051 0.00002 0.00002 0.00009 0.00003 -0.00003 0.00010 -0.00011 -0.00017 0.00012 -0.00001 0.00000 0.00004 0.00018 0.00009 0.00010 0.00014 0.00027 -0.00019 -0.00019 -0.00018 -0.00003 -0.00009 -0.00014 0.00018 -0.00031 0.00013 -0.00024 0.00020 -0.00026 -0.00015 -0.00005 0.00054 0.00014 -0.00007 -0.00007 -0.00010 0.00012 -0.00003 -0.00002 -0.00001 0.00003 0.00007 -0.00002 -0.00004 0.00005 0.00014 -0.00020 0.00000 0.00005 -0.00008 -0.00010 0.00041 0.00019 -0.00139 -0.00170 -0.00083 -0.00114 0.00213 0.00232 0.00169 0.00154 0.00174 0.00111 -0.00322 -0.00322 -0.00269 -0.00289 -0.00288 -0.00235 0.00022 0.00017 -0.00010 -0.00015 -0.00022 -0.00014 0.00011 0.00019 0.00004 0.00007 0.00009 0.00012 -0.00003 -0.00001 -0.00011 -0.00009 -0.00021 -0.00001 -0.00024 -0.00003 0.00022 0.00020 -0.00001 -0.00003 2.65058 1.87829 2.66292 1.87279 2.67689 1.86424 2.70665 2.81646 1.94422 1.93536 1.95260 2.87346 2.67734 2.67870 2.09560 2.10705 2.66826 2.67320 2.06714 2.66100 2.66434 2.07210 1.89606 1.90824 1.94721 2.01231 1.91006 1.95016 1.94595 2.00978 1.96901 2.09967 2.12353 2.05997 1.93630 1.87029 1.96851 1.92310 1.90611 1.85755 2.09958 2.07963 2.10397 2.12761 2.05438 2.10118 2.04003 2.14042 2.10274 1.98859 2.19854 2.09605 2.07604 2.10137 2.10578 -3.12758 0.01823 -3.13999 0.00014 3.13462 -0.00817 -1.59093 0.68130 2.47650 -1.53445 -3.12370 1.05947 -0.97898 -0.92840 -3.02841 1.21632 2.56723 -1.64761 0.38687 -0.58082 1.48752 -2.76119 -0.00451 3.13281 -3.13986 -0.00255 -3.13450 0.01095 0.00077 -3.13696 -0.00360 3.13941 -3.14097 0.00205 0.00153 -3.14139 3.13916 -0.00376 0.00070 -3.13977 3.14078 0.00031 3.14080 0.00053 -0.00207 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000028 0.008470 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.481743e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 12 8 18 10 19 11 22 5 7 17 20 21 7 8 9 13 14 10 12 15 11 12 16 1.4027 0.994 1.4093 0.9911 1.4166 0.9866 1.4321 1.4901 1.0288 1.0241 1.0332 1.5206 1.4168 1.4175 1.109 1.1151 1.4119 1.4146 1.0939 1.4081 1.4098 1.0965 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 8 10 11 5 5 7 4 4 20 7 7 8 4 4 4 6 6 13 1 1 6 6 6 12 2 2 8 3 3 10 9 9 11 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 22 7 17 17 20 21 21 8 9 9 6 13 14 13 14 14 6 10 10 12 15 15 8 11 11 10 12 12 11 16 16 108.6305 109.326 111.5513 115.3077 109.4497 111.7463 111.4967 115.1568 112.8237 120.292 121.687 118.02 110.9553 107.1483 112.802 110.1944 109.2147 106.3993 120.2889 119.1582 120.5524 121.9088 117.7004 120.3904 116.8862 122.6377 120.4761 113.9341 125.9685 120.0974 118.9451 120.3913 120.6636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 18 18 19 19 22 22 7 7 17 17 5 5 5 17 17 17 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 15 15 2 2 8 8 3 3 10 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 10 10 11 11 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 6 10 8 11 10 12 20 21 20 21 6 13 14 6 13 14 4 13 14 4 13 14 1 10 1 10 12 15 12 15 2 11 2 11 11 16 11 16 3 12 3 12 9 16 9 -179.1974 1.0415 -179.9041 0.0139 179.5773 -0.4792 -91.0737 39.1333 141.9406 -87.8523 -179.0968 60.5702 -56.1885 -53.282 -173.615 69.6263 147.2764 -94.2163 22.32 -33.1134 85.394 -158.0698 -0.2708 179.4869 -179.8951 -0.1374 -179.5809 0.6354 0.0379 -179.7458 -0.209 179.8712 -179.9694 0.1108 0.0891 -179.9878 179.8671 -0.2098 0.052 -179.8952 179.9672 0.02 179.942 0.019 -0.1177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,12,7,6,11,8,10,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:22OOONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s2s8;s3s10;s9s11;s7;s7;s9;s12;s4;s1;s2;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734549 0.000000 4.769928 2.772634 0.000000 3.966465 5.890496 6.368449 0.000000 4.734428 7.008387 7.760179 1.451058 0.000000 2.380864 3.675353 4.188021 2.452857 3.717384 0.000000 2.809450 4.893908 5.690983 1.508731 2.409397 1.503443 0.000000 1.366716 2.369764 3.648484 3.597713 4.712263 1.410355 2.525853 0.000000 3.654569 4.176237 3.701668 2.972461 4.387713 1.401281 2.531292 2.417927 0.000000 2.423076 1.379566 2.346854 4.758458 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85949 0.94542 0.89262 1.17207 1.00250 1.29784 0.39616 0.22704 0.50801 1.13222 0.85956 0.93912 0.89770 1.02193 1.13699 1.31833 0.24699 0.39541 0.52534 1.13221 0.85958 0.93816 0.89113 1.06426 1.10890 1.31159 0.31174 0.33356 0.52048 1.15963 0.83067 0.86165 0.80058 0.81807 1.20846 0.92690 0.07472 0.48359 0.16185 1.15957 0.83080 0.86415 0.81526 0.83353 1.20643 0.95936 0.11897 0.56672 0.17622 1.17428 0.81399 0.74866 0.38527 0.89694 0.90702 0.82412 -0.13205 -0.18725 0.23335 1.17430 0.81418 0.72886 0.68484 0.85104 0.95287 0.83975 0.10168 0.26157 0.10793 1.17433 0.81386 0.76771 0.33137 0.93157 0.80522 0.83608 0.11287 0.04146 0.20014 1.17434 0.81405 0.75010 0.52908 0.92335 0.92855 0.77829 0.08778 0.11057 0.22164 1.17423 0.81401 0.75926 0.28489 0.87251 0.83246 0.89856 0.09068 0.04546 0.22706 1.17432 0.81400 0.76793 0.28161 0.76718 0.95000 0.86022 -0.01378 -0.02395 0.20484 1.17425 0.81416 0.73975 0.52079 0.91662 0.90917 0.83996 0.07730 0.12842 0.28336 0.51313 0.27823 0.50477 0.22971 0.51348 0.22331 0.51777 0.25790 0.50415 0.22470 0.46687 0.14536 0.46605 0.13782 0.50871 0.22368 0.50823 0.21533 0.47734 0.14878 -2.3063 -2.2633 0.7044 3.3072 -56.9598 -65.7051 -70.0863 -1.9205 -1.7521 -1.7209 7.2906 -1.4547 -5.8359 -1.9205 -1.7521 -1.7209 -19.4005 -12.0003 10.2937 -40.7608 -47.3484 9.9026 8.1710 -1.9291 2.9413 6.4828 -1876.5096 -567.2074 -155.4114 -106.7140 -35.9853 31.2724 40.4915 -7.7719 66.8421 -460.6888 -364.3315 -140.8881 -7.2196 -27.4317 -0.8053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,12,7,6,11,8,10,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:22OOONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s2s8;s3s10;s9s11;s7;s7;s9;s12;s4;s1;s2;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732846 0.000000 4.792492 2.745007 0.000000 4.237338 6.093563 6.498017 0.000000 5.161205 7.323029 7.913284 1.432052 0.000000 2.445344 3.715553 4.257013 2.480588 3.790850 0.000000 2.893058 4.950258 5.776456 1.490140 2.468954 1.520556 0.000000 1.402729 2.403986 3.686825 3.736325 4.941142 1.416805 2.548086 0.000000 3.721459 4.208664 3.774896 2.899767 4.308037 1.417457 2.566234 2.429691 0.000000 2.427157 1.409261 2.368158 4.880299 6.189217 2.456538 3.848846 1.411919 2.800638 0.000000 3.720208 2.471699 1.416635 5.100879 6.509197 2.846295 4.366804 2.448062 2.432910 1.408119 0.000000 4.233697 3.749343 2.518033 4.282472 5.703500 2.475880 3.874041 2.831196 1.414600 2.441597 1.409813 0.000000 3.342105 5.419379 6.243855 2.103546 2.711508 2.169382 1.109002 3.101820 3.057474 4.359078 4.858465 4.339900 0.000000 2.445375 4.903806 6.205388 2.179881 2.770402 2.161382 1.115092 2.644513 3.442067 4.043111 4.847177 4.618047 1.780898 0.000000 4.595646 5.302001 4.688117 2.558972 3.867329 2.155759 2.744049 3.411903 1.093886 3.894390 3.429961 2.182502 3.119429 3.770130 0.000000 5.330158 4.649368 2.808426 4.926574 6.315330 3.465381 4.750037 3.927628 2.184649 3.439198 2.183235 1.096463 5.162721 5.580053 2.522692 0.000000 4.380689 6.019339 6.317358 1.028828 2.022483 2.672044 2.101195 3.810384 2.946354 4.824514 4.978320 4.183804 2.980176 2.567463 2.673411 4.785483 0.000000 0.994026 2.181756 4.655902 5.199392 6.142570 3.258379 3.876573 1.961281 4.390954 2.425808 3.829695 4.635063 4.298257 3.416973 5.355663 5.713097 5.272826 0.000000 3.716461 0.991113 2.235744 6.830967 8.120669 4.425328 5.768261 3.234246 4.660826 1.973019 2.509232 3.909647 6.233564 5.812674 5.742799 4.639201 6.706715 3.159682 0.000000 5.759005 7.892522 8.360394 2.043162 1.024139 4.265788 2.957314 5.489219 4.650853 6.716066 6.956224 6.056069 2.830848 3.424288 4.071132 6.588642 2.815500 6.752806 8.673132 0.000000 4.964859 7.362681 8.295279 2.091958 1.033221 4.095578 2.650723 5.030057 4.885008 6.368017 6.891976 6.262283 2.886154 2.526643 4.628122 6.986873 2.578544 5.920183 8.228532 1.713863 0.000000 5.641184 3.729166 0.986552 6.838699 8.268228 4.770267 6.278963 4.436273 4.011377 3.222440 2.001725 2.616641 6.726307 6.827152 4.765196 2.496255 6.633623 5.585127 3.198488 8.662190 8.750981 0.000000 1.8390846 0.5203256 0.4121189 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= 136 136 136 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 22018 LenC2= 3985 LenP2D= 13885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.65D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.900319811989 -606.942287170928 -0.041967358939 -607.085434175620 -0.143147004692 -607.097027679492 -0.011593503872 -607.105469548290 -0.008441868798 -607.106600562664 -0.001131014374 -607.106613541350 -0.000012978685 -607.106618264759 -0.000004723410 -607.106570696514 0.000047568246 -607.106570475788 0.000000220725 -607.106570838916 -0.000000363128 -607.106570849844 -0.000000010928 -607.106570852978 -0.000000003133 -607.106570853105 -0.000000000127 -607.106570853111 -0.000000000007 -607.106570853126 -0.000000000015 -607.106570853 16 6.047617611709e+02 -2.827671498985e+03 9.128396416165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.07354037e-01 -8.90465839e-01 2.77137099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004180960 0.032656026 -0.006036270 -0.023058246 0.011999105 0.000776214 -0.029115975 -0.004808376 0.004695522 -0.028610677 -0.007220702 -0.002121830 0.025282573 0.010782234 0.001507520 0.002032533 0.002667570 -0.002351711 0.007796066 0.002677534 0.000193452 -0.002845685 -0.018801692 0.003945973 0.007815500 -0.010454302 0.000782514 0.018224507 -0.011891074 0.000047438 0.013510204 0.005919586 -0.002673106 -0.000476181 -0.000927286 0.000569483 0.001542574 -0.000573668 0.003312424 0.000592816 -0.004752660 0.003855139 0.001256216 0.000773669 -0.000114333 -0.003328903 -0.007042688 0.001748972 0.000586070 0.000223078 -0.004687924 0.005910705 -0.006679344 0.000542415 0.005381619 0.003017674 -0.001339298 0.002756235 -0.000266303 0.005965959 -0.000255521 -0.001092577 -0.007985294 -0.000815470 0.003794196 -0.000633260 0.032656026 0.009564982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.122196459742 -607.122358700255 -0.000162240513 -607.122358053394 0.000000646860 -607.122359913734 -0.000001860340 -607.122338559273 0.000021354462 -607.122338420825 0.000000138447 -607.122338693325 -0.000000272500 -607.122338718953 -0.000000025628 -607.122338721587 -0.000000002634 -607.122338721618 -0.000000000031 -607.122338721635 -0.000000000017 -607.122338722 11 6.043545504496e+02 -2.812850248605e+03 9.055787102677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809424 -18.801234 -18.788717 -13.999758 -13.991251 -9.973254 -9.965625 -9.965315 -9.917193 -9.910341 -9.909174 -9.901405 -0.993239 -0.975344 -0.957463 -0.868897 -0.779559 -0.718449 -0.675721 -0.668646 -0.604576 -0.569097 -0.563358 -0.515021 -0.484442 -0.459696 -0.447623 -0.442073 -0.427498 -0.401277 -0.393225 -0.389624 -0.364795 -0.350688 -0.342135 -0.331258 -0.325081 -0.314591 -0.303194 -0.302641 -0.270710 -0.194855 -0.186854 -0.182402 -0.172493 -0.025056 -0.023291 0.000810 0.042273 0.068739 0.087076 0.088189 0.093218 0.111542 0.133190 0.144260 0.148361 0.155228 0.164446 0.176175 0.180178 0.195208 0.204989 0.212189 0.240903 0.257688 0.267828 0.284677 0.292274 0.309748 0.323383 0.338509 0.347256 0.367304 0.373092 0.380207 0.391200 0.401295 0.406844 0.421670 0.424726 0.427102 0.450314 0.474849 0.491410 0.505311 0.510865 0.520754 0.529195 0.541333 0.561853 0.590954 0.621592 0.632975 0.635081 0.674118 0.684735 0.700290 0.715460 0.741382 0.768420 0.791017 0.812053 0.844690 0.849549 0.877604 0.889212 0.922572 0.934383 0.944564 0.956483 0.970910 1.000289 1.040189 1.071094 1.079157 1.102065 1.111322 1.137166 1.179133 1.216422 1.283300 1.293755 1.401262 1.503862 1.672251 1.743816 1.758228 22.264759 22.558489 22.571609 22.619964 22.667562 22.694059 22.785948 31.419842 31.485929 41.495029 41.514120 41.530170 29.117457 29.117486 29.117058 22.050617 22.050871 15.955969 15.954641 15.954330 15.957608 15.954735 15.955058 15.955120 2.464940 2.593982 2.712147 1.903603 1.628851 1.746607 1.815977 1.919518 1.685846 1.643792 1.684373 1.726387 1.709928 1.840977 1.361774 1.535485 1.435575 1.455689 1.449865 1.339433 1.605134 1.546801 1.818093 1.761349 2.171501 1.847896 2.027047 2.055369 1.555160 1.679301 1.863408 1.754030 1.696482 1.639025 1.759116 1.699765 1.649038 1.286813 1.721210 1.747376 1.836668 1.835233 1.497817 1.388992 1.783575 1.815553 2.177386 1.601261 2.020185 1.370585 1.992584 1.688079 1.409244 1.388549 1.233122 1.270945 1.631510 1.407392 1.919955 1.458544 1.650799 1.843138 2.436896 1.956842 2.220463 2.265312 1.895297 1.847729 1.725130 1.792951 1.802633 2.152789 2.133963 2.027641 2.255215 1.847147 2.155998 2.029719 2.175618 2.682173 2.857844 2.715565 2.287668 2.535895 2.553436 2.465812 2.568664 2.347759 2.463842 2.567350 2.360205 2.727011 3.008749 3.069798 3.064525 3.015892 2.798334 2.754953 3.005825 2.989253 2.897098 2.878274 2.764113 2.810738 2.902704 2.899918 2.937200 2.765217 2.902510 3.000774 3.137196 2.816821 3.380927 4.983174 5.068785 5.085492 57.408149 57.410142 57.408320 57.402110 57.391429 57.396574 57.384152 80.091470 80.054876 105.846286 105.844811 105.845003 6.043545504496D+02 PT1792.200S 2017-10-24T22:19:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C H H H H H H H H H H -0.433401 -0.473589 -0.471589 -0.326121 -0.531001 0.335682 -0.517008 -0.014608 -0.317765 0.000893 0.217617 -0.403778 0.208640 0.265519 0.263208 0.224330 0.271146 0.387768 0.396128 0.267611 0.276438 0.373877 0.00000 -9.97325 -9.96563 -9.96531 -9.91719 -9.91034 -9.90917 -9.90140 -0.99324 -0.97534 -0.95746 -0.86890 -0.77956 -0.71845 -0.67572 -0.66865 -0.60458 -0.56910 -0.56336 -0.51502 -0.48444 -0.45970 -0.44762 -0.44207 -0.42750 -0.40128 -0.39323 -0.38962 -0.36479 -0.35069 -0.34214 -0.33126 -0.32508 -0.31459 -0.30319 -0.30264 -0.27071 -0.19485 -0.18685 -0.18240 -0.17249 -0.02506 -0.02329 0.00081 0.04227 0.06874 0.08708 0.08819 0.09322 0.11154 0.13319 0.14426 0.14836 0.15523 0.16445 0.17618 0.18018 0.19521 0.20499 0.21219 0.24090 0.25769 0.26783 0.28468 0.29227 0.30975 0.32338 0.33851 0.34726 0.36730 0.37309 0.38021 0.39120 0.40130 0.40684 0.42167 0.42473 0.42710 0.45031 0.47485 0.49141 0.50531 0.51087 0.52075 0.52920 0.54133 0.56185 0.59095 0.62159 0.63298 0.63508 0.67412 0.68473 0.70029 0.71546 0.74138 0.76842 0.79102 0.81205 0.84469 0.84955 0.87760 0.88921 0.92257 0.93438 0.94456 0.95648 0.97091 1.00029 1.04019 1.07109 1.07916 1.10207 1.11132 1.13717 1.17913 1.21642 1.28330 1.29376 1.40126 1.50386 1.67225 1.74382 1.75823 22.26476 22.55849 22.57161 22.61996 22.66756 22.69406 22.78595 31.41984 31.48593 41.49503 41.51412 41.53017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80942 -18.80123 -18.78872 -13.99976 -13.99125 -9.97325 -9.96563 -9.96531 -9.91719 -9.91034 -9.90917 -9.90140 -0.99324 -0.97534 -0.95746 -0.86890 -0.77956 -0.71845 -0.67572 -0.66865 -0.60458 -0.56910 -0.56336 -0.51502 -0.48444 -0.45970 -0.44762 -0.44207 -0.42750 -0.40128 -0.39323 -0.38962 -0.36479 -0.35069 -0.34214 -0.33126 -0.32508 -0.31459 -0.30319 -0.30264 -0.27071 -0.19485 -0.18685 -0.18240 -0.17249 -0.02506 -0.02329 0.00081 0.04227 0.06874 0.08708 0.08819 0.09322 0.11154 0.13319 0.14426 0.14836 0.15523 0.16445 0.17618 0.18018 0.19521 0.20499 0.21219 0.24090 0.25769 0.26783 0.28468 0.29227 0.30975 0.32338 0.33851 0.34726 0.36730 0.37309 0.38021 0.39120 0.40130 0.40684 0.42167 0.42473 0.42710 0.45031 0.47485 0.49141 0.50531 0.51087 0.52075 0.52920 0.54133 0.56185 0.59095 0.62159 0.63298 0.63508 0.67412 0.68473 0.70029 0.71546 0.74138 0.76842 0.79102 0.81205 0.84469 0.84955 0.87760 0.88921 0.92257 0.93438 0.94456 0.95648 0.97091 1.00029 1.04019 1.07109 1.07916 1.10207 1.11132 1.13717 1.17913 1.21642 1.28330 1.29376 1.40126 1.50386 1.67225 1.74382 1.75823 22.26476 22.55849 22.57161 22.61996 22.66756 22.69406 22.78595 31.41984 31.48593 41.49503 41.51412 41.53017 -0.00001 -0.00001 0.58057 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.03810 0.07572 -0.09355 0.00321 0.02356 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85946 0.94683 0.90041 1.16030 1.01561 1.28104 0.38368 0.26340 0.50218 1.13225 0.85954 0.93964 0.90335 1.01162 1.14555 1.30894 0.24451 0.41593 0.52649 1.13226 0.85954 0.94014 0.90040 1.03787 1.12171 1.30544 0.31914 0.34875 0.52002 1.15944 0.83097 0.84305 0.75881 0.81955 1.22909 0.95429 0.09602 0.47189 0.13807 1.15935 0.83118 0.84107 0.74873 0.86512 0.96659 1.21492 0.18754 0.20002 0.54524 1.17432 0.81400 0.74890 0.40773 0.89172 0.89557 0.82026 -0.13838 -0.18055 0.21777 1.17432 0.81417 0.73164 0.66377 0.84923 0.91805 0.87503 0.11097 0.22045 0.15199 1.17437 0.81388 0.76473 0.36322 0.92932 0.79171 0.83402 0.09867 0.04244 0.19139 1.17436 0.81407 0.74884 0.55383 0.92158 0.91046 0.78462 0.09575 0.12223 0.22893 1.17428 0.81400 0.75977 0.31193 0.86475 0.83323 0.88557 0.06037 0.05431 0.21767 1.17437 0.81401 0.76583 0.31332 0.75106 0.93829 0.86388 -0.01497 -0.00025 0.20138 1.17429 0.81418 0.74005 0.53210 0.90657 0.90248 0.83411 0.05929 0.13239 0.27144 0.51211 0.25577 0.51055 0.25821 0.51110 0.20846 0.51254 0.26517 0.50435 0.22141 0.47176 0.14035 0.46834 0.13414 0.50161 0.20799 0.50146 0.23975 0.47932 0.14730 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 O O O N N C C C C C C C H H H H H H H H H H -0.445204 -0.487812 -0.485254 -0.301176 -0.559766 0.348658 -0.509615 -0.003738 -0.354672 0.024115 0.193081 -0.366913 0.232122 0.231244 0.280436 0.222287 0.274236 0.387887 0.397525 0.290398 0.258781 0.373380 0.00000 -9.52491097e-01 -3.64610523e-01 -4.66462959e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4210 -0.9267 -0.1186 2.5950 -60.1769 -65.1108 -73.0757 7.3645 -7.7680 -1.1246 5.9443 1.0103 -6.9546 7.3645 -7.7680 -1.1246 -48.9806 -9.1949 5.5910 -27.6075 -3.7488 -26.1535 -8.9799 -0.4937 5.5648 16.9584 -2148.6392 -574.6625 -181.1660 143.6592 -256.8104 65.9447 74.3822 -56.0086 106.0015 -421.4233 -463.7729 -136.6410 41.7162 -31.1212 18.0341 0 -607.1223387 9.952E-9 5.062E-5 4.4194341,0.7511401,-5.1705742,5.4753024,-5.7753088,-0.8361432 C01 [X(C7H10N2O3)] -0.9524911 -0.3646105 -0.0466463 @ -0.000099202 -0.000030111 0.000017828 -0.000018825 -0.000086623 0.000027712 0.000070107 -0.000046001 0.000013336 -0.000064138 -0.000079906 0.000110302 0.000095146 -0.000001571 0.000006334 -0.000052385 0.000026400 -0.000034057 0.000005166 0.000084370 -0.000133210 0.000083940 0.000095747 -0.000025036 0.000068230 -0.000015849 0.000019282 -0.000051341 0.000074004 -0.000017282 -0.000148099 0.000024025 -0.000009240 0.000078777 -0.000016165 0.000002811 -0.000042254 -0.000015693 0.000020155 -0.000014927 -0.000026931 0.000031070 -0.000017763 -0.000013590 -0.000001088 -0.000030998 -0.000017390 0.000010736 0.000007954 -0.000012644 -0.000012666 0.000064012 -0.000041301 0.000003432 0.000067015 0.000026755 -0.000016602 -0.000001495 0.000005283 0.000013561 0.000011593 0.000026401 -0.000024639 -0.000010514 0.000040787 -0.000002740 160.0865 AuxInfo=1/0/N:9,12,7,6,11,8,10,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:22OOONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s2s8;s3s10;s9s11;s7;s7;s9;s12;s4;s1;s2;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000188973 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:9,12,7,6,11,8,10,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:22OOONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s2s8;s3s10;s9s11;s7;s7;s9;s12;s4;s1;s2;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25751.inp" -scrdir="/scratch/" chk=000188973-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 000188973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000142 0.000060 0.032505 0.009001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.379079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.7946420659 140 328 140 45 45 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 22 22 22 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 0 160.0865 AuxInfo=1/0/N:9,12,7,6,11,8,10,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:22OOONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s2s8;s3s10;s9s11;s7;s7;s9;s12;s4;s1;s2;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732846 0.000000 4.792492 2.745006 0.000000 4.237338 6.093563 6.498016 0.000000 5.161206 7.323029 7.913284 1.432052 0.000000 2.445345 3.715553 4.257012 2.480588 3.790851 0.000000 2.893059 4.950258 5.776456 1.490139 2.468954 1.520556 0.000000 1.402729 2.403986 3.686825 3.736324 4.941142 1.416805 2.548086 0.000000 3.721460 4.208664 3.774895 2.899767 4.308037 1.417457 2.566234 2.429691 0.000000 2.427157 1.409262 2.368158 4.880298 6.189217 2.456538 3.848846 1.411919 2.800639 0.000000 3.720209 2.471699 1.416635 5.100878 6.509197 2.846295 4.366804 2.448062 2.432910 1.408119 0.000000 4.233697 3.749343 2.518033 4.282471 5.703499 2.475879 3.874041 2.831196 1.414599 2.441597 1.409813 0.000000 3.342105 5.419378 6.243854 2.103546 2.711509 2.169382 1.109002 3.101820 3.057474 4.359077 4.858464 4.339899 0.000000 2.445375 4.903806 6.205387 2.179880 2.770402 2.161382 1.115092 2.644512 3.442067 4.043111 4.847176 4.618046 1.780898 0.000000 4.595647 5.302001 4.688117 2.558973 3.867330 2.155759 2.744049 3.411904 1.093885 3.894390 3.429961 2.182501 3.119430 3.770130 0.000000 5.330159 4.649369 2.808427 4.926574 6.315330 3.465381 4.750036 3.927628 2.184649 3.439199 2.183235 1.096463 5.162721 5.580052 2.522691 0.000000 4.380689 6.019339 6.317357 1.028828 2.022483 2.672043 2.101195 3.810383 2.946354 4.824514 4.978319 4.183803 2.980176 2.567463 2.673410 4.785483 0.000000 0.994026 2.181756 4.655901 5.199392 6.142570 3.258379 3.876573 1.961281 4.390954 2.425808 3.829695 4.635062 4.298256 3.416973 5.355663 5.713097 5.272825 0.000000 3.716461 0.991113 2.235744 6.830967 8.120669 4.425328 5.768262 3.234246 4.660826 1.973019 2.509233 3.909647 6.233563 5.812674 5.742799 4.639201 6.706714 3.159682 0.000000 5.759005 7.892523 8.360394 2.043162 1.024139 4.265788 2.957314 5.489218 4.650853 6.716066 6.956224 6.056068 2.830849 3.424288 4.071133 6.588642 2.815500 6.752806 8.673132 0.000000 4.964860 7.362681 8.295278 2.091958 1.033221 4.095578 2.650723 5.030057 4.885009 6.368017 6.891976 6.262282 2.886154 2.526643 4.628122 6.986873 2.578544 5.920183 8.228532 1.713862 0.000000 5.641184 3.729165 0.986552 6.838699 8.268228 4.770267 6.278963 4.436273 4.011377 3.222439 2.001725 2.616641 6.726306 6.827152 4.765195 2.496256 6.633622 5.585126 3.198487 8.662190 8.750981 0.000000 C7H10N2O3 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 0 160.0865 AuxInfo=1/0/N:9,12,7,6,11,8,10,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:22OOONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s6;s2s8;s3s10;s9s11;s7;s7;s9;s12;s4;s1;s2;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8390843 0.5203256 0.4121189 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= 22018 LenC2= 3985 LenP2D= 13885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.65D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.925117952728 -606.961189777731 -0.036071825003 -607.101491922147 -0.140302144416 -607.113177803161 -0.011685881014 -607.121115425871 -0.007937622710 -607.122267697550 -0.001152271678 -607.122290043891 -0.000022346341 -607.122294328039 -0.000004284149 -607.122334466949 -0.000040138909 -607.122334333639 0.000000133309 -607.122334613973 -0.000000280333 -607.122334634483 -0.000000020510 -607.122334638217 -0.000000003733 -607.122334638388 -0.000000000171 -607.122334638391 -0.000000000003 -607.122334638409 -0.000000000017 -607.122334638 16 6.043545593792e+02 -2.812850231091e+03 9.055786950076e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.51D+02 8.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 7.33D+01 1.73D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.98D-01 7.62D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.06D-04 1.19D-03. 47 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 2.32D-08 1.87D-05. 5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 2.09D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 7.44D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.961 -4.219 111.767 -5.810 -1.150 52.022 247.658 -5.378 231.623 -15.483 -3.538 79.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT714.600S 2017-10-24T22:22:36.000+02:00 -18.80942 -18.80124 -18.78872 -13.99976 -13.99125 -9.97326 -9.96563 -9.96532 -9.91719 -9.91034 -9.90918 -9.90140 -0.99324 -0.97534 -0.95746 -0.86890 -0.77956 -0.71845 -0.67572 -0.66865 -0.60458 -0.56910 -0.56336 -0.51502 -0.48444 -0.45969 -0.44762 -0.44207 -0.42750 -0.40128 -0.39322 -0.38962 -0.36480 -0.35069 -0.34213 -0.33126 -0.32508 -0.31459 -0.30320 -0.30264 -0.27071 -0.19485 -0.18685 -0.18240 -0.17249 -0.02506 -0.02329 0.00081 0.04227 0.06874 0.08707 0.08819 0.09322 0.11154 0.13319 0.14426 0.14836 0.15523 0.16444 0.17617 0.18017 0.19520 0.20499 0.21219 0.24092 0.25769 0.26783 0.28465 0.29225 0.30973 0.32339 0.33850 0.34726 0.36732 0.37308 0.38019 0.39121 0.40128 0.40682 0.42168 0.42473 0.42705 0.45034 0.47484 0.49142 0.50531 0.51086 0.52075 0.52919 0.54134 0.56186 0.59096 0.62159 0.63297 0.63509 0.67413 0.68474 0.70029 0.71544 0.74137 0.76842 0.79102 0.81207 0.84468 0.84954 0.87761 0.88921 0.92257 0.93438 0.94457 0.95649 0.97091 1.00028 1.04018 1.07112 1.07916 1.10206 1.11132 1.13717 1.17916 1.21641 1.28330 1.29375 1.40126 1.50386 1.67227 1.74379 1.75823 22.26476 22.55849 22.57161 22.61996 22.66756 22.69406 22.78595 31.41985 31.48593 41.49503 41.51412 41.53017 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 O O O N N C C C C C C C H H H H H H H H H H -0.445206 -0.487799 -0.485279 -0.301171 -0.559748 0.348735 -0.509644 -0.003739 -0.354720 0.023940 0.193194 -0.366910 0.232119 0.231250 0.280477 0.222306 0.274233 0.387878 0.397532 0.290396 0.258776 0.373379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.057328 -0.090266 -0.111899 -0.026937 -0.010576 0.348735 -0.046275 -0.003739 -0.074244 0.023940 0.193194 -0.144603 0.00000 9.30838104e-01 -3.93928699e-01 1.43606452e-01 1.43960813e+02 -4.21880267e+00 1.11766591e+02 -5.81017319e+00 -1.15035412e+00 5.20219316e+01 -0.0006 0.0005 0.0006 2.6899 5.1736 7.1172 38.4246 88.4601 98.8387 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 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 38.3472 88.4345 98.8303 156.7967 173.8394 244.6015 260.7426 267.0893 281.7309 302.0941 324.8660 354.5828 401.8756 416.7756 484.2923 492.3790 514.9069 537.7954 578.1974 596.6846 621.9374 680.1225 716.7123 748.7780 754.8833 773.5869 913.7642 929.6445 962.4738 1001.3618 1076.2656 1117.2276 1133.9680 1146.2900 1187.3375 1211.3585 1223.6940 1227.4559 1260.3001 1266.8826 1307.0174 1356.6922 1422.9310 1453.8599 1480.8321 1491.4134 1498.5490 1622.5354 1640.7795 1662.1615 2910.1146 2984.2338 3129.4600 3167.8620 3348.7221 3436.6709 3519.2379 3540.5305 3567.5475 3625.0220 3.8349 2.0431 4.8619 8.5185 4.1949 1.3088 4.8127 4.4567 3.1173 4.4021 4.5499 4.6553 1.1458 1.1155 5.9628 1.1456 5.2508 3.9829 4.3904 4.2461 1.7800 6.8328 4.7997 4.7143 1.4121 1.4121 3.6763 1.2793 2.4668 2.3212 2.8103 1.3916 3.0046 1.2984 1.1865 1.8409 2.7352 1.6683 1.4301 1.8660 2.1480 1.4228 5.5510 1.1254 1.1494 3.9169 3.0242 7.6481 7.1671 1.0676 1.0672 1.0915 1.0896 1.0943 1.0493 1.0761 1.0650 1.0918 1.0654 1.0666 0.0033 0.0094 0.0280 0.1234 0.0747 0.0461 0.1928 0.1873 0.1458 0.2367 0.2829 0.3449 0.1090 0.1142 0.8240 0.1636 0.8202 0.6787 0.8648 0.8907 0.4057 1.8622 1.4526 1.5573 0.4741 0.4979 1.8086 0.6514 1.3464 1.3713 1.9179 1.0234 2.2764 1.0052 0.9856 1.5915 2.4132 1.4809 1.3383 1.7645 2.1620 1.5429 6.6220 1.4015 1.4850 5.1332 4.0013 11.8629 11.3683 1.7378 5.3249 5.7274 6.2870 6.4704 6.9330 7.4885 7.7710 8.0637 7.9891 8.2577 1.0520 10.1788 6.7477 0.2466 1.3595 171.5613 5.2029 5.7391 5.0137 5.9378 12.6316 1.3774 23.3072 190.5470 8.1432 107.6433 8.8340 3.0308 5.3402 41.0506 210.2155 15.2565 7.3174 1.3734 97.3107 46.7894 81.5934 4.7560 108.0313 99.4056 21.4543 22.1733 6.5709 9.9861 3.6084 115.6823 7.1308 173.8175 57.8040 156.8655 95.2918 11.7390 0.2551 9.0841 24.2239 60.6163 44.9074 2.2520 50.0617 20.9166 44.0907 29.2910 11.4745 3.4263 26.3757 1.3547 68.0170 1.2913 88.7937 58.3376 8 8 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