Gaussian 09 GINC-KIMIK2024 CBGUSER 000200830 EM64L-G09RevD.01 4-Nov-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 128.08769999999998 1 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3)/CRV:5.2,8.1,9.4/rA:25ON4N1CCCCCCC2HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s2;s5;s3s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3088.inp" -scrdir="/scratch/" chk=000200830.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 000200830 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 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 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 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 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 1 1 2 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 25 4 6 7 8 10 5 11 12 9 13 14 15 16 17 18 19 20 21 22 10 23 24 1.4323 0.99 1.5302 1.5134 1.5156 1.5113 1.1539 1.5488 1.1179 1.1187 1.5393 1.1185 1.1042 1.1051 1.1174 1.1064 1.1085 1.1066 1.1043 1.1139 1.107 1.452 1.1191 1.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 6 6 7 2 2 2 5 5 11 1 1 1 4 4 9 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 5 5 5 10 10 23 1 2 2 2 2 2 2 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 25 6 7 8 7 8 8 5 11 12 11 12 12 4 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 23 24 23 24 24 111.7653 110.0169 108.278 111.34 108.837 109.3712 108.9487 114.949 109.4912 108.2391 108.0896 109.539 106.1815 105.4775 111.168 107.4433 110.4589 111.1619 110.9654 112.1351 111.8447 110.9693 107.6681 106.8792 107.0653 112.1077 111.5234 112.0119 106.662 107.6057 106.5969 112.1687 111.009 111.6891 107.9697 107.2818 106.4477 110.9366 111.5975 110.6214 109.1 109.5184 104.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 3 3 10 10 9 9 25 25 -1 -2 180.0738 estimate D2E/DX2|estimate D2E/DX2 179.8367 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 25 25 25 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 2 2 2 11 11 11 12 12 12 1 1 1 4 4 4 13 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 9 13 5 11 12 5 11 12 5 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 9 13 1 9 13 1 9 13 10 23 24 10 23 24 10 23 24 -163.3448 -43.5988 77.9928 80.3151 -157.8182 -42.4839 -160.8543 -38.9876 76.3467 -41.1061 80.7606 -163.9051 62.4674 -176.4641 -56.9774 -56.0198 65.0487 -175.4646 -174.9425 -53.874 65.6127 64.3498 -176.12 -56.7382 -176.075 -56.5449 62.8369 -56.8881 62.6421 -177.9762 -53.6476 67.2392 -174.1306 -175.4444 -54.5577 64.0726 65.7022 -173.4111 -54.7808 -44.1526 -164.3657 71.9975 -166.7752 73.0116 -50.6252 77.9469 -42.2663 -165.9031 77.2998 -160.8121 -44.4485 -165.9632 -44.075 72.2886 -42.213 79.6752 -163.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3928 LenP2D= 13831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.16D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00227 0.00233 0.00255 0.00404 0.00680 0.00928 0.03676 0.04540 0.04639 0.04856 0.04994 0.05289 0.05336 0.05531 0.05635 0.05750 0.05811 0.05836 0.05948 0.05955 0.05990 0.06711 0.07149 0.08158 0.08759 0.12106 0.14082 0.14597 0.14723 0.15435 0.15888 0.15997 0.16000 0.16000 0.16002 0.16015 0.16038 0.16079 0.16430 0.16479 0.17326 0.19584 0.22437 0.26806 0.27705 0.28578 0.29728 0.30762 0.31323 0.31489 0.31672 0.31678 0.31831 0.31960 0.32145 0.32604 0.32821 0.32946 0.32979 0.32998 0.33129 0.33216 0.33227 0.37665 0.39782 0.43490 0.49420 1.19446 RFO step: Lambda=-8.44347798D-08. 1 2 3 0.00159593 0.00000190 0.00000000 0.00000077 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.76018 1.87704 2.92942 2.90486 2.89388 2.88822 2.25372 2.90675 2.08607 2.08526 2.94982 2.09743 2.08093 2.08053 2.07485 2.08041 2.07981 2.08029 2.08064 2.07691 2.08011 2.78237 2.09113 2.09081 1.93404 1.92730 1.88156 1.94854 1.89580 1.90649 1.90317 2.02204 1.86199 1.84765 1.90002 1.92576 1.90257 1.87156 1.95552 1.92420 1.90128 1.92843 1.88317 1.89560 1.89026 1.88763 1.91771 1.92606 1.94532 1.90913 1.90030 1.90455 1.91647 1.92009 1.91312 1.91030 1.89931 1.89060 1.93430 1.91230 1.91644 1.91318 1.93308 1.92509 1.90897 1.89740 1.88554 3.09425 3.14718 -3.02070 -0.93537 1.16222 1.42334 -2.74185 -0.71695 -2.79125 -0.67326 1.35164 -0.70131 1.41669 -2.84160 1.12464 -3.07650 -0.96590 -0.93524 1.14680 -3.02578 -3.00924 -0.92719 1.18341 1.17080 -3.01806 -0.93052 -3.02372 -0.92940 1.15814 -0.94763 1.14669 -3.04896 -0.93308 1.18312 -3.01724 -3.06970 -0.95350 1.12933 1.14408 -3.02291 -0.94008 -0.94088 -3.06068 1.15669 -3.03840 1.12499 -0.94083 1.15761 -0.96218 -3.02799 1.00503 3.11304 -1.08360 3.07284 -1.10233 0.98422 -1.11630 0.99171 3.07826 -0.00007 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00003 -0.00008 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00008 0.00002 -0.00003 0.00005 0.00006 0.00006 0.00003 -0.00008 -0.00007 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00017 0.00005 0.00021 0.00007 -0.00009 -0.00008 0.00001 0.00013 -0.00006 0.00011 -0.00013 -0.00006 -0.00026 -0.00006 0.00014 0.00012 0.00001 0.00005 -0.00005 -0.00001 -0.00005 0.00004 0.00002 0.00005 -0.00005 -0.00004 -0.00004 0.00005 0.00003 0.00005 -0.00004 0.00000 -0.00014 0.00011 0.00005 0.00002 -0.00007 0.00009 0.00001 -0.00002 -0.00005 0.00004 -0.00027 -0.00018 -0.00090 -0.00096 -0.00084 0.00047 0.00071 0.00067 0.00049 0.00073 0.00069 0.00056 0.00080 0.00076 0.00023 0.00024 0.00026 0.00022 0.00023 0.00025 0.00032 0.00033 0.00035 0.00025 0.00026 0.00027 0.00012 0.00013 0.00014 0.00001 0.00002 0.00003 0.00033 0.00044 0.00038 0.00046 0.00057 0.00051 0.00047 0.00058 0.00052 0.00029 0.00045 0.00031 0.00004 0.00020 0.00005 0.00013 0.00029 0.00014 -0.00035 -0.00036 -0.00025 -0.00063 -0.00065 -0.00053 -0.00052 -0.00053 -0.00042 -0.00024 -0.00001 0.00021 -0.00006 -0.00005 -0.00008 0.00000 -0.00007 -0.00002 -0.00003 0.00007 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00004 0.00011 -0.00001 -0.00008 -0.00010 0.00004 0.00003 -0.00008 -0.00003 -0.00010 -0.00004 0.00008 0.00017 0.00011 0.00013 -0.00002 -0.00011 -0.00005 -0.00006 -0.00001 -0.00012 0.00006 0.00002 -0.00007 0.00012 0.00005 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00009 -0.00003 -0.00004 -0.00003 0.00004 -0.00015 0.00002 0.00009 -0.00007 0.00007 -0.00007 -0.00010 0.00124 0.00125 0.00124 -0.00002 -0.00015 -0.00001 -0.00008 -0.00021 -0.00007 -0.00010 -0.00023 -0.00009 0.00025 0.00020 0.00031 0.00026 0.00021 0.00032 0.00026 0.00021 0.00032 0.00053 0.00051 0.00050 0.00061 0.00058 0.00057 0.00062 0.00059 0.00058 -0.00080 -0.00083 -0.00081 -0.00092 -0.00095 -0.00093 -0.00085 -0.00088 -0.00085 0.00159 0.00143 0.00160 0.00171 0.00155 0.00172 0.00147 0.00131 0.00149 -0.00156 -0.00152 -0.00151 -0.00141 -0.00137 -0.00136 -0.00158 -0.00153 -0.00153 -0.00016 0.00001 0.00018 -0.00001 0.00001 -0.00002 0.00004 -0.00015 -0.00009 -0.00006 0.00006 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00009 -0.00005 0.00004 0.00013 -0.00002 -0.00005 -0.00005 -0.00007 0.00010 -0.00015 0.00007 -0.00005 0.00011 -0.00015 0.00007 0.00011 0.00001 -0.00004 -0.00001 -0.00006 -0.00013 0.00000 0.00006 -0.00005 0.00017 0.00000 -0.00004 -0.00008 0.00001 0.00006 0.00006 -0.00004 0.00001 -0.00005 0.00008 0.00001 -0.00001 -0.00003 -0.00007 0.00003 0.00008 -0.00012 0.00012 -0.00034 -0.00028 0.00033 0.00029 0.00041 0.00045 0.00056 0.00066 0.00041 0.00053 0.00063 0.00046 0.00057 0.00067 0.00048 0.00044 0.00058 0.00048 0.00044 0.00057 0.00058 0.00054 0.00067 0.00078 0.00076 0.00077 0.00073 0.00071 0.00071 0.00063 0.00061 0.00061 -0.00047 -0.00039 -0.00043 -0.00046 -0.00038 -0.00041 -0.00037 -0.00029 -0.00033 0.00189 0.00188 0.00191 0.00175 0.00175 0.00178 0.00160 0.00160 0.00163 -0.00192 -0.00188 -0.00176 -0.00205 -0.00202 -0.00189 -0.00210 -0.00207 -0.00194 2.76002 1.87704 2.92960 2.90485 2.89388 2.88820 2.25375 2.90660 2.08598 2.08520 2.94988 2.09743 2.08091 2.08052 2.07479 2.08040 2.07979 2.08028 2.08062 2.07687 2.08009 2.78234 2.09109 2.09076 1.93395 1.92724 1.88160 1.94867 1.89578 1.90645 1.90312 2.02197 1.86209 1.84750 1.90009 1.92572 1.90267 1.87142 1.95559 1.92432 1.90128 1.92839 1.88316 1.89554 1.89013 1.88763 1.91777 1.92601 1.94549 1.90913 1.90026 1.90447 1.91647 1.92014 1.91317 1.91027 1.89932 1.89054 1.93438 1.91231 1.91643 1.91315 1.93302 1.92512 1.90905 1.89727 1.88566 3.09391 3.14690 -3.02037 -0.93508 1.16262 1.42379 -2.74129 -0.71629 -2.79084 -0.67273 1.35227 -0.70085 1.41726 -2.84093 1.12513 -3.07606 -0.96533 -0.93476 1.14724 -3.02521 -3.00866 -0.92666 1.18408 1.17159 -3.01729 -0.92976 -3.02300 -0.92869 1.15885 -0.94700 1.14730 -3.04835 -0.93355 1.18273 -3.01767 -3.07015 -0.95388 1.12891 1.14371 -3.02320 -0.94041 -0.93900 -3.05880 1.15861 -3.03665 1.12674 -0.93905 1.15922 -0.96058 -3.02636 1.00311 3.11116 -1.08536 3.07079 -1.10434 0.98233 -1.11840 0.98965 3.07632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.006686 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.843211e-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 R23 R24 1 1 2 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 25 4 6 7 8 10 5 11 12 9 13 14 15 16 17 18 19 20 21 22 10 23 24 1.4606 0.9933 1.5502 1.5372 1.5314 1.5284 1.1926 1.5382 1.1039 1.1035 1.561 1.1099 1.1012 1.101 1.098 1.1009 1.1006 1.1008 1.101 1.0991 1.1007 1.4724 1.1066 1.1064 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 4 4 4 6 6 7 2 2 2 5 5 11 1 1 1 4 4 9 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 5 5 5 10 10 23 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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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 A44 3 10 9 25 -1 177.2873 -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 25 25 25 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 2 2 2 11 11 11 12 12 12 1 1 1 4 4 4 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 4 9 13 5 11 12 5 11 12 5 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 9 13 1 9 13 1 9 13 10 23 24 10 23 24 10 23 -173.0735 -53.5926 66.5901 81.5513 -157.0964 -41.0781 -159.9271 -38.5748 77.4435 -40.1822 81.1701 -162.8115 64.4374 -176.2705 -55.342 -53.5851 65.707 -173.3646 -172.4165 -53.1243 67.8041 67.082 -172.922 -53.315 -173.2466 -53.2506 66.3563 -54.2954 65.7005 -174.6925 -53.4615 67.7878 -172.8752 -175.8807 -54.6314 64.7056 65.5509 -173.1997 -53.8627 -53.9087 -175.3639 66.2737 -174.0877 64.4571 -53.9053 66.3264 -55.1288 -173.4912 57.5837 178.3642 -62.0855 176.0609 -63.1587 56.3916 -63.9594 56.821 -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|-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 0 0 0 128.08769999999998 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3)/CRV:5.2,8.1,9.4/rA:25ON4N1CCCCCCC2HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s2;s5;s3s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778490 0.000000 3.900487 6.058167 0.000000 2.373618 1.530155 4.895100 0.000000 1.432305 2.596005 3.469229 1.548750 0.000000 2.788578 1.513385 6.547935 2.493398 3.258821 0.000000 4.265686 1.515557 7.286845 2.468384 3.863922 2.463404 0.000000 2.962245 1.511348 6.052549 2.511705 2.906227 2.468158 2.463464 0.000000 2.452171 3.914503 2.605847 2.536644 1.539280 4.438589 5.002723 4.426321 0.000000 3.075528 5.054697 1.153887 3.810486 2.464720 5.561512 6.243547 5.234276 1.451963 0.000000 3.328649 2.175415 5.128209 1.117856 2.173331 3.430690 2.545790 2.938302 2.870069 4.076678 0.000000 2.778998 2.159747 5.213517 1.118739 2.192982 2.583502 2.833205 3.448361 2.645236 4.070151 1.788354 0.000000 2.064680 2.977861 3.391794 2.213659 1.118471 3.893928 4.167864 2.745745 2.202812 2.622036 2.469632 3.121882 0.000000 3.393292 2.183772 6.946136 2.787811 3.745685 1.104192 2.704463 3.448584 4.638430 5.893294 3.668298 2.418677 4.564498 0.000000 3.617777 2.180873 7.465650 3.472397 4.208215 1.105107 2.774042 2.691739 5.482886 6.533077 4.307339 3.649894 4.686501 1.783592 0.000000 2.032454 2.179246 5.899859 2.731248 2.941444 1.117355 3.449964 2.779030 4.051829 4.998260 3.811176 2.828537 3.626701 1.784429 1.787309 0.000000 4.767881 2.187048 7.334489 2.772982 4.088229 3.448349 1.106403 2.713438 5.169335 6.333948 2.399937 3.325654 4.165189 3.755007 3.773434 4.330250 0.000000 4.911842 2.181407 8.188030 3.454665 4.737884 2.701642 1.108539 2.752205 5.981355 7.177007 3.624263 3.803468 4.979157 3.002614 2.549313 3.759252 1.776604 0.000000 4.676146 2.186006 7.587827 2.708800 4.236704 2.759292 1.106594 3.447992 5.118616 6.480682 2.761781 2.632698 4.748651 2.536139 3.195847 3.765724 1.785866 1.776004 0.000000 3.518714 2.182472 5.940423 2.742954 3.058491 3.449648 2.784135 1.104301 4.477750 5.181683 2.760672 3.813818 2.570215 4.329308 3.745187 3.769508 2.575221 3.201254 3.791347 0.000000 2.323121 2.175302 5.455137 2.838032 2.650444 2.686770 3.445403 1.113865 4.170443 4.753272 3.468068 3.737618 2.430192 3.739583 2.952915 2.528640 3.774127 3.744103 4.324824 1.794197 0.000000 3.854896 2.178584 7.097080 3.484685 3.986990 2.771348 2.689374 1.106994 5.511028 6.310367 3.881784 4.310105 3.822892 3.763608 2.533087 3.221470 2.994018 2.510329 3.734551 1.780794 1.778869 0.000000 3.403634 4.203888 3.154294 2.689148 2.211284 4.944436 5.005529 4.830612 1.119066 2.103296 2.602898 2.719263 2.704241 5.032185 6.005768 4.777314 5.001645 6.068901 5.007605 4.708086 4.799608 5.919180 0.000000 2.625402 4.198530 3.161192 2.899592 2.200293 4.377764 5.276889 4.951865 1.120949 2.110047 3.439603 2.584801 3.121928 4.361732 5.453586 3.914763 5.628061 6.220751 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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 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 1.13225 0.85958 0.93516 0.91034 1.12977 0.99298 1.35114 0.39963 0.24819 0.53096 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-51.3432 -52.8191 2.5481 -5.8439 1.5511 3.5180 -1.0210 -2.4969 2.5481 -5.8439 1.5511 -119.9621 15.0351 -2.9633 4.5683 8.1094 -21.4500 -2.2788 4.5563 -2.5448 3.1936 -2090.3017 -283.1730 -243.4834 89.3802 -100.3498 58.5933 -8.9922 -25.1603 -8.8018 -334.4221 -357.0062 -93.0849 10.6609 -3.7586 15.1409 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:6,7,8,9,10,4,5,3,2,1/E:(1,2,3)/CRV:5.2,8.1,9.4/rA:25ON4N1CCCCCCC2HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s2;s5;s3s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933524 0.000000 3.636808 6.086092 0.000000 2.414670 1.550182 4.926467 0.000000 1.460626 2.617008 3.488806 1.538184 0.000000 2.940297 1.537185 6.499201 2.535598 3.317934 0.000000 4.413889 1.531373 7.358895 2.489980 3.881384 2.492262 0.000000 3.203611 1.528379 6.135332 2.546901 2.946841 2.499359 2.491667 0.000000 2.506286 3.954055 2.664233 2.522093 1.560979 4.603379 4.990827 4.453567 0.000000 2.919149 5.087427 1.192615 3.819916 2.479472 5.594977 6.282485 5.303970 1.472366 0.000000 3.369739 2.145752 5.281917 1.103898 2.163922 3.431737 2.507460 2.929850 2.776501 4.141413 0.000000 2.720457 2.134439 5.199850 1.103471 2.182546 2.569122 2.821761 3.443931 2.720311 4.071124 1.797154 0.000000 2.118370 2.938371 3.569598 2.189333 1.109911 3.880605 4.142613 2.708488 2.175648 2.737815 2.471317 3.102629 0.000000 3.493938 2.157756 6.885741 2.791795 3.788421 1.101180 2.655174 3.446631 4.810590 5.916989 3.622813 2.385984 4.541004 0.000000 3.799809 2.153619 7.406215 3.479802 4.241668 1.100967 2.752554 2.657031 5.621622 6.556802 4.258016 3.619590 4.629019 1.802533 0.000000 2.145123 2.149452 5.770447 2.707912 2.960032 1.097963 3.436708 2.776858 4.224317 4.987216 3.760031 2.755593 3.572205 1.805335 1.817167 0.000000 4.876475 2.162464 7.436227 2.771975 4.061983 3.450480 1.100903 2.674470 5.070379 6.357758 2.357318 3.323508 4.100318 3.700993 3.712171 4.280011 0.000000 5.045884 2.155714 8.219215 3.448218 4.733212 2.654748 1.100590 2.761767 5.964282 7.190749 3.577902 3.746364 4.932663 2.878902 2.455995 3.692443 1.801211 0.000000 4.711074 2.159046 7.553713 2.650299 4.174077 2.768845 1.100843 3.446289 5.034136 6.421527 2.650357 2.553738 4.658209 2.473735 3.200773 3.718751 1.803707 1.799039 0.000000 3.719555 2.160789 6.086830 2.730906 3.058209 3.457892 2.768376 1.101025 4.398474 5.247840 2.710890 3.774077 2.526880 4.288657 3.694321 3.744946 2.492961 3.202430 3.735263 0.000000 2.570309 2.151225 5.502257 2.837376 2.684908 2.673921 3.441677 1.099053 4.230486 4.818083 3.443511 3.693437 2.393430 3.715050 2.898316 2.499153 3.714521 3.716142 4.280328 1.811259 0.000000 4.107004 2.146013 7.181182 3.484231 4.020106 2.751493 2.653229 1.100745 5.536293 6.381404 3.831169 4.257963 3.792877 3.702309 2.448827 3.205653 2.902397 2.463637 3.691315 1.798797 1.799807 0.000000 3.458469 4.283858 3.220860 2.800328 2.210330 5.202658 5.062910 4.750724 1.106577 2.115055 2.598864 3.096587 2.500740 5.379042 6.191477 5.007408 4.922322 6.106976 5.087533 4.455942 4.718855 5.831778 0.000000 2.794526 4.187577 3.198611 2.737745 2.204346 4.585202 5.132745 4.994521 1.106409 2.106485 3.111026 2.468976 3.099259 4.549514 5.669261 4.222437 5.366274 6.104847 4.952989 5.092963 4.823417 6.021430 1.790726 0.000000 0.993284 3.889958 2.964348 3.298189 2.037402 3.870723 5.379367 3.958396 2.667938 2.537741 4.154840 3.596990 2.451112 4.426939 4.661433 2.971454 5.781172 6.003793 5.692813 4.386018 3.160416 4.853145 3.682535 3.034299 0.000000 2.9959135 0.6115059 0.5847783 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= 128 128 128 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3918 LenP2D= 13793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.388803520186 -459.389179822782 -0.000376302596 -459.523598403317 -0.134418580534 -459.535590240273 -0.011991836956 -459.570904555694 -0.035314315422 -459.572240734500 -0.001336178806 -459.572261072978 -0.000020338477 -459.572264321193 -0.000003248216 -459.572331298900 -0.000066977707 -459.572331389117 -0.000000090217 -459.572331398890 -0.000000009773 -459.572331409934 -0.000000011044 -459.572331411060 -0.000000001127 -459.572331411246 -0.000000000186 -459.572331411261 -0.000000000015 -459.572331411255 0.000000000005 -459.572331411 16 4.574301933840e+02 -2.185338618481e+03 7.039111054200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.70044110e+00 -4.57212042e-01 -5.62766619e-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 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 0.008111852 0.024926242 -0.001597091 -0.003747799 -0.001583202 -0.000434138 0.074544181 0.012111526 0.044346742 0.014812048 -0.016561425 -0.010102603 -0.009418543 -0.007772720 0.006449126 0.002689244 0.031626690 -0.010374928 -0.020281874 -0.012573757 -0.004196347 0.005006918 0.009928315 0.026068131 -0.005045561 -0.013089399 -0.017471229 -0.062006994 -0.010330796 -0.039566884 -0.003425911 0.008853407 0.001845976 -0.003563658 0.002849638 0.008984871 0.000358136 -0.005582351 -0.007538961 -0.000592944 -0.007429176 0.002214377 -0.001334142 -0.007748344 0.003232265 -0.007409935 -0.012925714 0.002006455 0.005773946 0.003996676 0.000934353 0.006912040 0.003735841 0.000796769 0.006043514 0.003584773 0.001795706 -0.000797461 -0.002151171 -0.006059489 -0.004799010 -0.005823521 -0.007916887 -0.000481546 -0.002519573 -0.007960289 0.000716563 0.005300391 0.004298335 -0.002348640 -0.001777813 0.008029176 0.000285574 0.000955461 0.002216563 0.074544181 0.015854470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.585381288232 -459.585399687304 -0.000018399072 -459.585399536872 0.000000150433 -459.585399847052 -0.000000310180 -459.585399863386 -0.000000016334 -459.585399878973 -0.000000015587 -459.585399879353 -0.000000000381 -459.585399879383 -0.000000000029 -459.585399879 8 4.572202801967e+02 -2.175363804382e+03 6.990509290274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.928316 -14.300500 -14.143461 -10.141014 -10.130252 -10.114073 -10.109233 -10.098129 -10.091448 -10.075494 -1.107528 -1.090416 -0.964861 -0.899588 -0.847763 -0.842560 -0.839137 -0.760379 -0.714760 -0.655232 -0.649652 -0.632054 -0.621705 -0.596848 -0.577561 -0.562098 -0.557698 -0.533405 -0.528341 -0.525649 -0.521731 -0.519576 -0.518505 -0.512473 -0.448257 -0.425571 -0.421237 -0.417107 -0.391775 -0.160369 -0.141768 -0.135116 -0.108772 -0.102983 -0.094850 -0.093717 -0.087270 -0.060548 -0.053164 -0.043539 -0.037507 -0.027145 -0.020919 -0.015916 -0.012208 -0.000187 0.003760 0.022097 0.025847 0.047369 0.048725 0.059238 0.066124 0.069418 0.090498 0.109659 0.122098 0.134472 0.136148 0.144329 0.152984 0.160111 0.172551 0.185144 0.194758 0.201088 0.209010 0.232840 0.237777 0.257283 0.290140 0.298162 0.338122 0.346621 0.377652 0.390114 0.459098 0.480784 0.508696 0.515810 0.540907 0.584587 0.619743 0.656159 0.665688 0.697857 0.716507 0.753180 0.757774 0.790651 0.808619 0.824108 0.845485 0.877034 0.912672 0.928880 0.941935 0.966198 0.972431 0.983544 1.004185 1.016001 1.055254 1.100825 1.104511 1.140475 1.188494 1.238064 1.397603 1.533973 22.268508 22.348943 22.384046 22.401791 22.406624 22.454545 22.493815 31.277318 31.360963 41.341684 29.118215 22.050442 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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 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 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 1.13230 0.85954 0.93769 0.92447 1.13652 0.99103 1.32499 0.39368 0.27203 0.51265 1.15948 0.83083 0.83119 0.77351 0.98454 0.99900 0.99555 0.19342 0.16682 0.16804 1.16052 0.82951 0.96244 0.76769 0.98652 0.84552 0.85161 0.14986 0.20001 0.20172 1.17437 0.81407 0.73674 0.64676 0.77576 0.91577 0.92683 0.00210 0.17431 0.18802 1.17445 0.81411 0.74208 0.56832 0.87042 0.71954 0.95102 0.04789 -0.01995 0.16832 1.17431 0.81418 0.73943 0.72568 1.00067 0.74415 0.92285 0.21582 0.06981 0.15989 1.17431 0.81421 0.73952 0.70963 0.81328 0.88465 0.96970 0.10748 0.14556 0.19754 1.17429 0.81423 0.73830 0.72169 0.99270 0.98488 0.69608 0.21252 0.21362 0.03119 1.17422 0.81420 0.72541 0.66245 0.82575 0.94227 0.93409 0.04382 0.16533 0.13954 1.17460 0.81381 0.78184 0.33582 0.90024 0.81003 0.81218 0.13134 0.21659 0.20120 0.50992 0.21572 0.50888 0.21233 0.51397 0.24021 0.50814 0.23679 0.50793 0.23572 0.49803 0.16584 0.50747 0.22335 0.50631 0.22126 0.50737 0.21786 0.50816 0.22619 0.50511 0.19314 0.50685 0.22643 0.49999 0.23390 0.50009 0.22311 0.46918 0.13022 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 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 -0.484922 -0.102386 0.044606 -0.354719 -0.036214 -0.566766 -0.555874 -0.579507 -0.427100 -0.177644 0.274364 0.278789 0.245814 0.255076 0.256345 0.336130 0.269182 0.272433 0.274774 0.265650 0.301758 0.266718 0.266103 0.276794 0.400596 1.00000 -3.83744939e+00 -8.29203589e-01 -2.49178850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7538 -2.1076 -0.6333 9.9990 -46.0216 -51.8031 -52.7904 -1.1486 -3.4980 1.7415 4.1834 -1.5981 -2.5854 -1.1486 -3.4980 1.7415 -123.3694 4.6473 2.1376 4.3798 -3.5325 -12.0010 -2.3423 1.3008 1.5469 2.3563 -2124.7165 -293.7336 -231.5980 9.3823 -56.2929 31.2446 -13.5506 -5.0249 -12.6704 -342.9502 -354.5704 -94.4254 2.6554 3.1669 6.6488 0 -459.5853999 9.943E-9 2.191E-5 3.1102797,-1.1881204,-1.9221593,-0.8539343,-2.6006607,1.2947317 C01 [X(C7H15N2O1)] -3.4433905 -0.8070917 -0.2171921 @ -0.000063470 -0.000060297 -0.000002798 -0.000024690 0.000021128 0.000005713 0.000020169 0.000022433 0.000009975 0.000074591 -0.000034450 -0.000020019 0.000003127 0.000064165 -0.000000691 0.000027049 0.000034348 0.000022317 -0.000033259 -0.000017777 -0.000002381 0.000011529 0.000017553 0.000019844 0.000008967 -0.000015009 -0.000020574 -0.000031113 -0.000022738 -0.000020161 0.000011679 0.000036650 -0.000004237 -0.000001017 0.000010166 0.000027272 -0.000019534 -0.000028253 -0.000004254 0.000012364 -0.000002747 0.000004498 -0.000000272 -0.000021283 0.000004402 -0.000006448 -0.000018768 -0.000018845 -0.000001928 0.000003020 0.000000604 0.000011714 -0.000004076 -0.000001728 0.000012700 0.000004347 0.000000457 -0.000006783 -0.000001501 -0.000014619 -0.000024679 -0.000004319 -0.000005193 0.000004231 -0.000001582 -0.000012282 0.000006067 0.000020770 0.000009538 0.000006646 0.000007445 0.000022665 0.000002360 -0.000009227 0.000000496 128.08769999999998 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3)/CRV:5.2,8.1,9.4/rA:25ON4N1CCCCCCC2HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s2;s5;s3s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000200830 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 1 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3)/CRV:5.2,8.1,9.4/rA:25ON4N1CCCCCCC2HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s2;s5;s3s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22574.inp" -scrdir="/scratch/" chk=000200830-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 000200830 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 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 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 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 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| 0.000135 0.000042 0.027669 0.007751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.5071838543 130 300 130 39 39 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 25 25 25 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 0 128.08769999999998 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3)/CRV:5.2,8.1,9.4/rA:25ON4N1CCCCCCC2HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s2;s5;s3s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933524 0.000000 3.636808 6.086092 0.000000 2.414670 1.550182 4.926468 0.000000 1.460626 2.617007 3.488806 1.538184 0.000000 2.940298 1.537185 6.499201 2.535598 3.317934 0.000000 4.413890 1.531374 7.358895 2.489980 3.881384 2.492263 0.000000 3.203612 1.528378 6.135333 2.546901 2.946841 2.499360 2.491668 0.000000 2.506286 3.954055 2.664233 2.522094 1.560980 4.603380 4.990828 4.453567 0.000000 2.919149 5.087426 1.192616 3.819916 2.479472 5.594977 6.282485 5.303970 1.472365 0.000000 3.369738 2.145752 5.281917 1.103899 2.163922 3.431737 2.507460 2.929850 2.776501 4.141413 0.000000 2.720457 2.134439 5.199850 1.103471 2.182546 2.569122 2.821762 3.443932 2.720311 4.071124 1.797154 0.000000 2.118371 2.938371 3.569598 2.189333 1.109910 3.880606 4.142613 2.708488 2.175647 2.737814 2.471317 3.102629 0.000000 3.493938 2.157756 6.885741 2.791794 3.788420 1.101179 2.655174 3.446631 4.810590 5.916989 3.622813 2.385985 4.541004 0.000000 3.799809 2.153619 7.406216 3.479802 4.241668 1.100967 2.752554 2.657030 5.621622 6.556802 4.258015 3.619590 4.629019 1.802533 0.000000 2.145124 2.149452 5.770447 2.707912 2.960032 1.097964 3.436709 2.776859 4.224317 4.987216 3.760031 2.755593 3.572205 1.805334 1.817167 0.000000 4.876475 2.162464 7.436227 2.771976 4.061983 3.450480 1.100903 2.674470 5.070380 6.357758 2.357318 3.323509 4.100319 3.700993 3.712171 4.280011 0.000000 5.045885 2.155715 8.219215 3.448218 4.733212 2.654748 1.100590 2.761767 5.964282 7.190749 3.577902 3.746365 4.932664 2.878902 2.455996 3.692444 1.801210 0.000000 4.711074 2.159046 7.553713 2.650299 4.174077 2.768845 1.100842 3.446288 5.034136 6.421526 2.650357 2.553738 4.658209 2.473736 3.200773 3.718751 1.803707 1.799039 0.000000 3.719556 2.160789 6.086830 2.730906 3.058209 3.457892 2.768377 1.101025 4.398475 5.247840 2.710890 3.774078 2.526881 4.288657 3.694321 3.744946 2.492961 3.202430 3.735262 0.000000 2.570309 2.151224 5.502256 2.837376 2.684907 2.673922 3.441677 1.099053 4.230486 4.818083 3.443511 3.693437 2.393430 3.715050 2.898315 2.499153 3.714521 3.716142 4.280327 1.811259 0.000000 4.107004 2.146013 7.181182 3.484231 4.020105 2.751493 2.653229 1.100745 5.536293 6.381404 3.831169 4.257963 3.792878 3.702309 2.448827 3.205654 2.902396 2.463638 3.691315 1.798796 1.799808 0.000000 3.458469 4.283858 3.220860 2.800328 2.210331 5.202658 5.062911 4.750724 1.106577 2.115054 2.598864 3.096587 2.500740 5.379041 6.191477 5.007408 4.922323 6.106976 5.087533 4.455942 4.718855 5.831778 0.000000 2.794526 4.187576 3.198612 2.737745 2.204346 4.585202 5.132745 4.994521 1.106409 2.106485 3.111026 2.468976 3.099258 4.549514 5.669261 4.222437 5.366274 6.104848 4.952989 5.092963 4.823417 6.021430 1.790725 0.000000 0.993284 3.889957 2.964348 3.298188 2.037402 3.870724 5.379367 3.958397 2.667937 2.537740 4.154839 3.596990 2.451112 4.426939 4.661434 2.971454 5.781173 6.003793 5.692813 4.386019 3.160417 4.853146 3.682534 3.034299 0.000000 C7H15N2O(1+) 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 0 128.08769999999998 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3)/CRV:5.2,8.1,9.4/rA:25ON4N1CCCCCCC2HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s2;s5;s3s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.9959135 0.6115059 0.5847783 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= 4095 NPrTT= 20355 LenC2= 3918 LenP2D= 13793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.401355213012 -459.388346769389 0.013008443622 -459.525334416424 -0.136987647035 -459.513770513805 0.011563902619 -459.577849385489 -0.064078871683 -459.585278067933 -0.007428682444 -459.585365925606 -0.000087857674 -459.585382889246 -0.000016963640 -459.585383979913 -0.000001090667 -459.585422012655 -0.000038032742 -459.585422200413 -0.000000187758 -459.585422172461 0.000000027952 -459.585422204526 -0.000000032065 -459.585422209061 -0.000000004535 -459.585422209139 -0.000000000078 -459.585422209160 -0.000000000022 -459.585422209148 0.000000000012 -459.585422209 17 4.572201879054e+02 -2.175363684069e+03 6.990508901001e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388163. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 1.02D+02 3.95D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 9.21D+01 3.74D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 4.79D-01 9.29D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 8.96D-05 1.38D-03. 28 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 1.09D-08 3.97D-05. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 9.81D-13 1.33D-07. 1 vectors produced by pass 6 Test12= 4.55D-15 1.28D-09 XBig12= 2.00D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 332 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.765 5.396 77.750 -3.311 -1.250 70.962 161.729 19.842 132.780 -11.068 -3.453 115.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.900S Sat Nov 4 17:25:27 2017 -18.92833 -14.30050 -14.14346 -10.14102 -10.13025 -10.11407 -10.10924 -10.09812 -10.09145 -10.07550 -1.10753 -1.09042 -0.96486 -0.89959 -0.84776 -0.84256 -0.83914 -0.76038 -0.71476 -0.65523 -0.64965 -0.63205 -0.62171 -0.59685 -0.57756 -0.56210 -0.55770 -0.53340 -0.52834 -0.52565 -0.52173 -0.51957 -0.51850 -0.51247 -0.44826 -0.42557 -0.42124 -0.41711 -0.39178 -0.16037 -0.14177 -0.13512 -0.10877 -0.10299 -0.09485 -0.09372 -0.08727 -0.06055 -0.05316 -0.04354 -0.03751 -0.02715 -0.02092 -0.01591 -0.01221 -0.00019 0.00376 0.02210 0.02585 0.04737 0.04873 0.05924 0.06613 0.06942 0.09050 0.10966 0.12210 0.13448 0.13615 0.14433 0.15298 0.16011 0.17255 0.18513 0.19475 0.20108 0.20900 0.23284 0.23777 0.25728 0.29015 0.29817 0.33813 0.34664 0.37764 0.39010 0.45909 0.48078 0.50869 0.51581 0.54091 0.58460 0.61971 0.65616 0.66570 0.69786 0.71651 0.75318 0.75777 0.79065 0.80861 0.82411 0.84548 0.87703 0.91267 0.92888 0.94193 0.96620 0.97243 0.98354 1.00418 1.01600 1.05525 1.10083 1.10451 1.14048 1.18853 1.23808 1.39761 1.53397 22.26851 22.34894 22.38404 22.40179 22.40662 22.45454 22.49381 31.27732 31.36096 41.34167 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 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 -0.484926 -0.102338 0.044603 -0.354581 -0.036347 -0.566767 -0.555851 -0.579678 -0.427055 -0.177638 0.274331 0.278757 0.245841 0.255070 0.256332 0.336140 0.269184 0.272413 0.274761 0.265696 0.301798 0.266758 0.266098 0.276793 0.400607 1.00000 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 -0.084318 -0.102338 0.044603 0.198507 0.209493 0.280774 0.260508 0.254573 0.115836 -0.177638 1.00000 3.41805595e+00 9.31732107e-01 6.42124838e-02 1.07765432e+02 5.39599929e+00 7.77501480e+01 -3.31126474e+00 -1.25025498e+00 7.09621400e+01 -2.0722 -0.0003 -0.0002 0.0006 5.2314 17.0715 53.3315 70.6758 93.6589 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 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 53.3008 70.5589 93.6498 148.5127 203.5256 224.7677 269.3090 278.2512 304.5828 321.4459 347.7014 362.5960 379.9756 410.1945 428.8842 435.5168 462.8220 497.0654 601.0494 728.0451 826.9666 869.6187 877.4896 927.3502 935.5644 958.7207 1024.8111 1039.4044 1053.0523 1065.1563 1115.6144 1117.9551 1178.5968 1220.6264 1226.8667 1245.9496 1259.1820 1279.7695 1318.2074 1343.4219 1370.0006 1400.3941 1417.1626 1428.5913 1430.6720 1446.1819 1452.0740 1461.5293 1470.8406 1476.3678 1483.2727 1492.6044 1508.1438 2206.8835 2978.7949 3001.1605 3022.4502 3024.0172 3026.5067 3030.0240 3065.1871 3103.4421 3137.6540 3140.4903 3143.1341 3146.0022 3154.0419 3163.0694 3533.7160 4.8362 3.6918 5.4490 2.5422 4.3308 1.0224 3.2209 1.3780 2.1806 1.0705 2.4369 3.2201 3.6012 2.9018 1.6908 1.2943 2.3213 2.8369 3.6297 4.4349 3.3461 2.6798 2.4816 2.3527 3.1097 3.4649 2.5681 1.8832 1.2044 2.4231 1.3351 1.5228 1.2402 1.3990 1.6430 1.3309 1.7648 1.3510 1.2204 1.2501 1.2742 1.4271 1.1354 1.1857 1.0896 1.0833 1.0741 1.1068 1.0551 1.0451 1.0625 1.0523 1.0509 12.4359 1.0851 1.0591 1.0321 1.0318 1.0384 1.0531 1.1026 1.1071 1.1054 1.1056 1.1056 1.1050 1.1064 1.1063 1.0665 0.0081 0.0108 0.0282 0.0330 0.1057 0.0304 0.1376 0.0629 0.1192 0.0652 0.1736 0.2494 0.3063 0.2877 0.1832 0.1446 0.2930 0.4130 0.7726 1.3850 1.3482 1.1940 1.1258 1.1921 1.6037 1.8764 1.5891 1.1987 0.7869 1.6197 0.9790 1.1214 1.0150 1.2281 1.4571 1.2173 1.6487 1.3037 1.2495 1.3293 1.4090 1.6490 1.3435 1.4257 1.3140 1.3348 1.3343 1.3930 1.3449 1.3421 1.3772 1.3813 1.4083 35.6851 5.6728 5.6205 5.5552 5.5593 5.6040 5.6966 6.1034 6.2823 6.4118 6.4245 6.4354 6.4439 6.4846 6.5213 7.8464 4.7459 3.3756 6.0876 1.0476 0.8187 0.0942 2.1627 1.9685 5.5026 0.5924 2.5365 0.8993 2.3498 6.1857 55.6089 123.7900 4.6440 1.3461 16.8461 0.8168 16.5038 20.2302 12.9316 27.6137 26.5386 8.2394 7.5074 4.2188 0.7491 65.2202 4.3847 10.0399 3.5295 1.0858 0.1285 34.9445 6.5199 3.5466 2.1719 10.7854 0.4552 8.2302 24.1576 15.4735 6.2695 10.6130 6.3642 11.4782 7.8420 5.6416 41.6983 38.3344 74.6352 0.7918 25.5793 1.9933 1.0440 11.2823 6.8956 6.1106 1.7104 3.6682 0.8519 2.0085 4.8957 9.7217 0.6553 6.3430 36.3435 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 0.06 -0.07 -0.16 0.00 0.01 0.02 -0.04 0.19 0.32 0.00 -0.03 -0.06 -0.01 -0.08 -0.14 0.12 0.05 0.01 -0.04 0.06 0.15 -0.08 -0.03 0.00 -0.01 -0.12 -0.19 -0.02 0.03 0.07 -0.07 -0.03 -0.05 0.06 -0.02 -0.06 -0.06 -0.09 -0.14 0.19 0.08 0.04 0.12 0.07 0.07 0.15 0.02 -0.08 -0.13 0.03 0.16 -0.02 0.10 0.20 0.02 0.09 0.16 -0.16 -0.06 0.01 -0.05 -0.06 -0.08 -0.08 0.00 0.06 0.08 -0.03 -0.38 -0.09 -0.33 -0.21 0.08 -0.11 -0.17 0.07 -0.03 0.30 -0.01 0.00 -0.03 -0.02 0.04 -0.01 0.00 0.04 0.03 0.00 0.07 0.06 -0.02 0.11 -0.14 0.00 -0.01 0.07 -0.02 -0.14 -0.09 0.00 -0.06 -0.15 -0.01 -0.01 -0.08 0.03 0.03 0.04 -0.02 0.06 0.03 -0.06 0.25 0.07 -0.03 0.20 -0.10 -0.02 0.07 -0.21 -0.02 0.11 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