Gaussian 09 GINC-KIMIK2029 CBGUSER 000296031 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:5,3,2,12,10,11,8,9,4,7,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2/rA:27N2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s6;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10313.inp" -scrdir="/scratch/" chk=000296031.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 000296031 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 4 7 3 4 13 14 5 15 16 17 18 19 20 21 7 8 9 22 10 23 11 24 12 25 12 26 27 1.4756 1.2931 1.5338 1.5393 1.1069 1.1097 1.5269 1.1085 1.1072 1.1114 1.1167 1.0965 1.0958 1.0958 1.4834 1.4062 1.4042 1.1034 1.3963 1.0884 1.3974 1.093 1.3993 1.0885 1.398 1.0888 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 4 4 13 2 2 2 5 5 15 1 1 1 2 2 17 3 3 3 19 19 20 7 7 8 1 1 6 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 4 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 19 20 21 20 21 21 8 9 9 6 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 120.067 112.5512 109.9977 109.8706 108.9115 109.538 105.7402 111.5591 109.6887 110.0765 109.5744 109.7196 106.0723 110.8118 114.033 105.6771 110.3379 109.3044 106.3927 111.55 111.7458 111.1787 107.3776 107.3188 107.4355 118.7628 121.7001 119.5371 120.0398 125.6918 114.2679 120.0871 120.2593 119.6535 120.1007 119.5082 120.391 120.1739 119.8865 119.9396 120.1892 119.7823 120.0285 119.912 120.0086 120.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 7 4 4 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 8 8 9 9 7 7 9 9 7 7 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 17 18 6 22 5 15 16 5 15 16 5 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 1 22 1 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 96.8127 -28.3992 -144.8928 -179.8811 0.3725 -178.051 60.3494 -56.0 -56.4108 -178.0104 65.6402 59.5965 -62.0031 -178.3525 -79.1142 48.154 164.8175 158.6303 -74.1015 42.562 43.4256 170.6939 -72.6426 -59.859 60.3555 -179.6116 61.8068 -177.9787 -57.9458 177.8845 -61.901 58.1319 -174.9993 4.7748 5.0978 -175.1281 -179.9204 0.1606 -0.0154 -179.9343 179.8922 -0.2123 -0.01 179.8855 0.0388 -179.9555 179.9582 -0.036 0.012 179.9872 -179.8826 0.0926 -0.0368 179.9761 179.9575 -0.0297 0.0113 179.9985 -179.9638 0.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4838 LenP2D= 16374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.48D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00314 0.00400 0.00443 0.00962 0.01725 0.02030 0.02072 0.02081 0.02102 0.02106 0.02113 0.02119 0.02121 0.03271 0.03501 0.03534 0.04335 0.04711 0.04819 0.05221 0.05493 0.05564 0.05750 0.08182 0.08365 0.10592 0.12136 0.12275 0.13733 0.14693 0.15995 0.16000 0.16000 0.16000 0.16001 0.16007 0.16008 0.16079 0.21490 0.21983 0.21997 0.22022 0.22318 0.22727 0.23545 0.24744 0.25189 0.28473 0.29460 0.29705 0.31964 0.32527 0.32628 0.32748 0.32898 0.32933 0.33407 0.34073 0.34121 0.34243 0.34356 0.34499 0.34961 0.34995 0.35003 0.35156 0.36219 0.41455 0.41634 0.44762 0.45627 0.45890 0.48472 0.68764 RFO step: Lambda=-9.64134459D-08. 1 2 3 0.00137644 0.00000150 0.00000000 0.00000111 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.78801 2.46601 2.91792 2.92614 2.09588 2.09291 2.91754 2.09220 2.09756 2.11257 2.09449 2.09056 2.09137 2.08910 2.79585 2.68449 2.68858 2.10760 2.66867 2.07434 2.66151 2.06909 2.67207 2.07051 2.67984 2.07095 2.07098 2.07725 1.97667 1.91467 1.91318 1.89227 1.89397 1.86990 1.96480 1.90314 1.90677 1.91343 1.91293 1.85978 1.93065 1.96922 1.87280 1.91096 1.89430 1.88359 1.93438 1.94014 1.94502 1.87859 1.88132 1.88167 2.08497 2.11796 2.08025 2.14074 2.12640 2.01604 2.10376 2.08501 2.09442 2.09817 2.06131 2.12370 2.09312 2.09491 2.09515 2.09923 2.09324 2.09071 2.09184 2.09559 2.09576 2.14584 -0.00152 -2.07391 -3.13856 0.00257 -3.13001 1.02566 -1.00057 -1.01332 -3.14083 1.11612 1.03538 -1.09214 -3.11837 -1.17578 1.00502 3.05713 2.97815 -1.12423 0.92788 0.95279 3.13359 -1.09749 -1.04321 1.04528 -3.13839 1.07846 -3.11623 -1.01671 3.11403 -1.08066 1.01885 -3.13754 0.00448 0.00419 -3.13697 3.14144 0.00081 -0.00028 -3.14092 3.14106 -0.00128 -0.00039 3.14045 0.00076 -3.14110 3.14138 -0.00048 0.00060 -3.14114 -3.14022 0.00123 -0.00055 3.14124 3.14131 -0.00008 -0.00013 3.14127 -3.14157 -0.00018 0.00007 0.00003 0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00002 0.00003 0.00001 -0.00005 0.00011 -0.00001 -0.00002 -0.00009 0.00010 -0.00004 -0.00004 -0.00002 0.00001 0.00003 0.00005 -0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00008 -0.00001 -0.00002 -0.00012 0.00006 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00005 -0.00007 0.00010 -0.00005 0.00004 0.00003 -0.00002 -0.00001 0.00006 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00033 -0.00019 -0.00025 -0.00072 -0.00086 -0.00015 -0.00011 -0.00010 -0.00011 -0.00007 -0.00006 0.00000 0.00004 0.00006 0.00182 0.00166 0.00169 0.00172 0.00157 0.00160 0.00173 0.00158 0.00161 -0.00015 -0.00018 -0.00018 -0.00018 -0.00021 -0.00021 -0.00020 -0.00022 -0.00022 -0.00029 -0.00016 -0.00002 0.00011 0.00022 0.00008 -0.00005 -0.00019 -0.00015 -0.00018 0.00013 0.00009 -0.00006 -0.00007 0.00008 0.00007 -0.00009 -0.00007 -0.00006 -0.00004 0.00010 0.00003 0.00011 0.00004 -0.00002 0.00004 -0.00004 0.00003 0.00020 -0.00008 0.00017 -0.00016 0.00001 0.00003 -0.00019 0.00005 0.00003 0.00020 -0.00012 0.00006 0.00006 0.00004 0.00002 -0.00007 -0.00011 0.00014 -0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00006 0.00002 0.00001 0.00018 -0.00003 -0.00005 -0.00014 0.00034 -0.00005 -0.00008 0.00005 0.00005 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00019 -0.00006 0.00001 -0.00004 0.00006 0.00000 -0.00003 -0.00003 -0.00002 0.00002 -0.00006 0.00000 0.00006 0.00027 -0.00013 -0.00015 -0.00003 0.00003 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00007 0.00000 -0.00002 0.00002 0.00013 0.00028 0.00025 0.00012 0.00001 -0.00018 -0.00024 -0.00022 0.00020 0.00013 0.00016 0.00000 -0.00007 -0.00004 0.00073 0.00057 0.00049 0.00057 0.00041 0.00034 0.00050 0.00034 0.00027 0.00085 0.00084 0.00085 0.00094 0.00094 0.00095 0.00093 0.00092 0.00093 0.00043 0.00054 0.00021 0.00031 -0.00021 -0.00004 0.00001 0.00018 0.00016 0.00016 -0.00007 -0.00007 0.00005 0.00011 -0.00012 -0.00006 0.00008 0.00008 0.00007 0.00008 -0.00005 -0.00005 -0.00011 -0.00011 -0.00002 -0.00001 -0.00002 -0.00002 0.00016 0.00000 0.00015 -0.00013 0.00002 -0.00002 -0.00007 0.00003 0.00001 0.00011 -0.00002 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00006 0.00008 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00023 -0.00001 0.00003 -0.00014 0.00032 -0.00017 -0.00002 0.00007 0.00003 -0.00008 -0.00004 0.00002 -0.00002 -0.00006 -0.00015 0.00030 -0.00011 0.00006 -0.00001 0.00004 -0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00026 -0.00015 -0.00011 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00020 0.00009 0.00001 -0.00060 -0.00085 -0.00033 -0.00036 -0.00031 0.00009 0.00006 0.00010 -0.00001 -0.00003 0.00001 0.00255 0.00223 0.00219 0.00229 0.00198 0.00193 0.00223 0.00192 0.00188 0.00069 0.00067 0.00068 0.00076 0.00073 0.00074 0.00073 0.00070 0.00071 0.00014 0.00037 0.00019 0.00042 0.00000 0.00004 -0.00005 -0.00001 0.00001 -0.00002 0.00006 0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00004 0.00005 -0.00002 0.00000 -0.00007 -0.00004 0.00003 -0.00006 0.00001 2.78817 2.46601 2.91807 2.92601 2.09590 2.09290 2.91747 2.09223 2.09758 2.11268 2.09447 2.09058 2.09139 2.08912 2.79588 2.68446 2.68852 2.10768 2.66865 2.07434 2.66154 2.06909 2.67206 2.07051 2.67980 2.07096 2.07098 2.07747 1.97666 1.91470 1.91304 1.89259 1.89381 1.86989 1.96487 1.90318 1.90669 1.91339 1.91295 1.85976 1.93059 1.96907 1.87309 1.91085 1.89436 1.88357 1.93442 1.94013 1.94505 1.87855 1.88130 1.88167 2.08494 2.11797 2.08027 2.14099 2.12626 2.01593 2.10376 2.08501 2.09442 2.09816 2.06134 2.12369 2.09311 2.09492 2.09515 2.09923 2.09322 2.09074 2.09184 2.09557 2.09578 2.14563 -0.00142 -2.07390 -3.13916 0.00172 -3.13034 1.02531 -1.00088 -1.01323 -3.14077 1.11622 1.03537 -1.09217 -3.11836 -1.17324 1.00725 3.05931 2.98045 -1.12225 0.92981 0.95502 3.13551 -1.09561 -1.04252 1.04595 -3.13771 1.07922 -3.11549 -1.01597 3.11476 -1.07996 1.01957 -3.13741 0.00486 0.00437 -3.13655 3.14145 0.00085 -0.00033 -3.14093 3.14107 -0.00130 -0.00034 3.14048 0.00075 -3.14106 3.14134 -0.00046 0.00059 -3.14113 -3.14020 0.00127 -0.00050 3.14123 3.14131 -0.00015 -0.00017 3.14130 3.14155 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.005225 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131116e-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 R25 R26 R27 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 4 7 3 4 13 14 5 15 16 17 18 19 20 21 7 8 9 22 10 23 11 24 12 25 12 26 27 1.4754 1.305 1.5441 1.5484 1.1091 1.1075 1.5439 1.1071 1.11 1.1179 1.1084 1.1063 1.1067 1.1055 1.4795 1.4206 1.4227 1.1153 1.4122 1.0977 1.4084 1.0949 1.414 1.0957 1.4181 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 4 4 13 2 2 2 5 5 15 1 1 1 2 2 17 3 3 3 19 19 20 7 7 8 1 1 6 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 4 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 19 20 21 20 21 21 8 9 9 6 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 119.0176 113.2549 109.7025 109.6173 108.4193 108.5167 107.1375 112.5747 109.042 109.2497 109.6315 109.6028 106.5574 110.6181 112.8281 107.3034 109.4899 108.5355 107.9216 110.8318 111.1616 111.4415 107.6354 107.7918 107.8119 119.4599 121.3503 119.1898 122.6552 121.834 115.5108 120.5366 119.4621 120.0012 120.2162 118.1045 121.6793 119.9268 120.0297 120.0435 120.2771 119.9341 119.7888 119.8534 120.0685 120.0781 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 7 4 4 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 8 8 9 9 7 7 9 9 7 7 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 17 18 6 22 5 15 16 5 15 16 5 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 1 22 1 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 122.9474 -0.0869 -118.8263 -179.8262 0.1472 -179.3362 58.7662 -57.3285 -58.0588 -179.9564 63.9489 59.3226 -62.5749 -178.6696 -67.3674 57.5833 175.1605 170.6355 -64.4138 53.1633 54.5908 179.5416 -62.8813 -59.7716 59.8903 -179.8163 61.7914 -178.5466 -58.2532 178.4206 -61.9175 58.376 -179.7681 0.257 0.24 -179.735 179.9915 0.0465 -0.0163 -179.9613 179.9694 -0.0733 -0.0226 179.9347 0.0433 -179.972 179.9881 -0.0273 0.0344 -179.974 -179.9213 0.0703 -0.0315 179.98 179.9839 -0.0047 -0.0073 179.9813 180.0011 -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|-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 0 0 146.12439999999998 AuxInfo=1/0/N:5,3,2,12,10,11,8,9,4,7,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2/rA:27N2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s6;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482100 0.000000 3.194250 1.533838 0.000000 1.475603 1.539282 2.555970 0.000000 4.549489 2.530858 1.526891 3.909368 0.000000 2.406852 4.576989 4.679057 3.776252 5.942265 0.000000 1.293053 3.291704 3.450269 2.400268 4.855443 1.483412 0.000000 3.661027 5.659105 5.466660 4.885641 6.697208 1.406220 2.487060 0.000000 2.871421 5.066127 5.429605 4.345985 6.559639 1.404207 2.522190 2.428205 0.000000 4.831440 6.900649 6.728931 6.158655 7.867970 2.428166 3.774336 1.396350 2.798521 0.000000 4.266841 6.425443 6.699579 5.742028 7.752065 2.427487 3.798227 2.798314 1.397390 2.421499 0.000000 5.076217 7.230562 7.266815 6.519938 8.340025 2.804649 4.287742 2.423231 2.423215 1.399310 1.398037 0.000000 3.399563 1.106940 2.176984 2.167763 2.753582 5.623052 4.292180 6.709543 6.081182 7.970977 7.452070 8.296443 0.000000 2.613149 1.109655 2.177389 2.177886 2.777920 4.572725 3.537700 5.766168 4.773517 6.875794 6.070518 7.007745 1.767224 0.000000 2.908742 2.174198 1.108512 2.807202 2.166639 3.859423 2.830561 4.540398 4.665215 5.750092 5.849408 6.315589 3.092977 2.524803 0.000000 3.607853 2.178179 1.107191 2.778522 2.167514 5.027759 3.694643 5.652089 5.974039 6.987830 7.250693 7.692327 2.554697 3.096629 1.770380 0.000000 2.179078 2.189457 2.728026 1.111387 4.163227 4.094608 2.630652 4.969149 4.928594 6.321433 6.290591 6.886950 2.608221 3.099211 3.030703 2.488042 0.000000 2.077229 2.180101 3.497474 1.116678 4.693539 4.433321 3.202851 5.630190 4.771521 6.830693 6.145144 7.051501 2.392027 2.596736 3.865041 3.717851 1.783999 0.000000 4.669244 2.798294 2.182574 4.243247 1.096494 5.980617 5.065892 6.822680 6.383664 7.881433 7.506118 8.187955 3.104776 2.590815 2.533621 3.091233 4.738790 4.945646 0.000000 5.137098 2.804839 2.184479 4.228640 1.095797 6.795502 5.597663 7.609819 7.395823 8.826585 8.643891 9.292338 2.573333 3.152179 3.092122 2.538250 4.416668 4.836008 1.766576 0.000000 5.256317 3.489511 2.177449 4.725292 1.095846 6.323358 5.325994 6.877851 7.052988 8.011775 8.162660 8.595241 3.768776 3.782868 2.503089 2.505840 4.826757 5.607862 1.765949 1.766709 0.000000 2.134113 3.499336 3.276504 2.703099 4.717648 2.182568 1.103441 2.625042 3.462476 4.018981 4.608931 4.831783 4.432890 4.004853 2.660748 3.220942 2.500665 3.645955 5.135262 5.449889 5.020930 0.000000 3.977906 5.722346 5.325673 4.963718 6.576499 2.169041 2.692704 1.088445 3.417605 2.153696 3.886737 3.406858 6.728081 6.014084 4.429550 5.313731 4.817866 5.801662 6.860490 7.464254 6.641394 2.361648 0.000000 2.563534 4.615353 5.245749 3.957130 6.313889 2.162971 2.739761 3.417144 1.093021 3.891529 2.166284 3.415875 5.550690 4.176593 4.644107 5.895087 4.729467 4.200394 6.052044 7.059208 6.950554 3.817970 4.319570 0.000000 5.783861 7.771873 7.461243 7.041084 8.573014 3.414178 4.642218 2.156200 3.886983 1.088462 3.407660 2.159429 8.838076 7.813078 6.457824 7.628228 7.092164 7.758296 8.641473 9.549249 8.605706 4.691724 2.477225 4.979991 0.000000 4.929894 7.008432 7.412844 6.382814 8.381814 3.412808 4.675809 3.887094 2.156286 3.408759 1.088780 2.159495 7.990766 6.517801 6.613458 8.051540 7.041932 6.659531 8.023859 9.245832 8.853160 5.572836 4.975515 2.491152 4.307578 0.000000 6.144683 8.287179 8.308977 7.596685 9.331759 3.892997 5.376052 3.408709 3.409305 2.160070 2.159678 1.088347 9.354642 8.018070 7.336283 8.749878 7.972857 8.101274 9.133243 10.303979 9.553344 5.898572 4.303506 4.315006 2.486863 2.488376 0.000000 2.0627332 0.3680158 0.3518822 -9.90407 -9.90340 -9.90179 -9.89773 -9.89053 -9.88776 -9.87600 -0.84194 -0.78184 -0.71956 -0.69107 -0.67801 -0.65004 -0.58798 -0.55629 -0.54444 -0.51738 -0.49831 -0.45884 -0.43834 -0.41361 -0.40126 -0.39116 -0.38432 -0.38288 -0.37272 -0.36707 -0.33995 -0.32768 -0.32216 -0.30598 -0.30432 -0.29842 -0.28312 -0.28031 -0.27081 -0.22841 -0.21243 -0.19431 -0.07190 -0.03416 0.00925 0.08910 0.09547 0.09929 0.11132 0.11491 0.12799 0.13059 0.13548 0.14478 0.14609 0.14977 0.15969 0.16989 0.17702 0.18026 0.18402 0.20424 0.20650 0.22080 0.22869 0.23044 0.23725 0.24389 0.26771 0.27223 0.27879 0.28062 0.29337 0.29920 0.30302 0.31551 0.32178 0.33167 0.34153 0.35143 0.35645 0.36264 0.37645 0.38993 0.39133 0.39901 0.40300 0.41160 0.42193 0.42646 0.43321 0.45312 0.45366 0.47526 0.47913 0.48048 0.48993 0.53794 0.55221 0.57420 0.59889 0.63191 0.64298 0.65059 0.66416 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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|V|V|V|V|V|V|V|V|V|V|V -13.98821 -9.93403 -9.91607 -9.90957 -9.90450 -9.90407 -9.90340 -9.90179 -9.89773 -9.89053 -9.88776 -9.87600 -0.84194 -0.78184 -0.71956 -0.69107 -0.67801 -0.65004 -0.58798 -0.55629 -0.54444 -0.51738 -0.49831 -0.45884 -0.43834 -0.41361 -0.40126 -0.39116 -0.38432 -0.38288 -0.37272 -0.36707 -0.33995 -0.32768 -0.32216 -0.30598 -0.30432 -0.29842 -0.28312 -0.28031 -0.27081 -0.22841 -0.21243 -0.19431 -0.07190 -0.03416 0.00925 0.08910 0.09547 0.09929 0.11132 0.11491 0.12799 0.13059 0.13548 0.14478 0.14609 0.14977 0.15969 0.16989 0.17702 0.18026 0.18402 0.20424 0.20650 0.22080 0.22869 0.23044 0.23725 0.24389 0.26771 0.27223 0.27879 0.28062 0.29337 0.29920 0.30302 0.31551 0.32178 0.33167 0.34153 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5.660626 1.787003 1.787578 0.000000 2.117106 3.790591 3.850541 2.631295 5.379359 2.203207 1.115295 2.668460 3.496513 4.078547 4.657189 4.892910 4.542327 4.424748 3.484832 3.610504 2.274265 3.367192 5.875442 5.956766 5.768646 0.000000 4.011549 6.015172 5.803951 4.947230 7.220918 2.181028 2.708591 1.097692 3.446137 2.179324 3.922138 3.441734 6.868432 6.498849 5.127484 5.563794 4.667929 5.615333 7.655975 7.962097 7.367189 2.397069 0.000000 2.593581 4.611037 4.941485 4.009105 6.029125 2.165800 2.724579 3.433711 1.094916 3.926692 2.191385 3.454226 5.648967 4.272949 4.160814 5.551713 4.751751 4.356550 5.809646 6.883340 6.530517 3.822212 4.335328 0.000000 5.857059 8.050400 7.780366 7.075845 9.062068 3.451510 4.681517 2.177953 3.927751 1.095665 3.444712 2.179718 9.018424 8.309433 6.900171 7.715477 7.009332 7.680723 9.318160 9.945656 9.105489 4.758733 2.509392 5.022332 0.000000 5.004079 7.074925 7.171432 6.467739 8.154359 3.447373 4.701458 3.920347 2.173712 3.442542 1.095901 2.180872 8.141219 6.722572 6.225007 7.720089 7.080217 6.827459 7.879535 9.116538 8.452415 5.626328 5.018036 2.530343 4.348607 0.000000 6.228840 8.471896 8.332640 7.666385 9.451165 3.935326 5.414660 3.440243 3.443028 2.180193 2.183999 1.095914 9.535094 8.399321 7.339150 8.595494 7.958220 8.158645 9.412077 10.431096 9.566641 5.968596 4.347740 4.362419 2.511640 2.511809 0.000000 2.0468795 0.3505891 0.3418673 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4824 LenP2D= 16260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.996097924582 -482.072114289592 -0.076016365010 -482.208495871570 -0.136381581978 -482.209250107031 -0.000754235461 -482.229523543646 -0.020273436615 -482.230066213708 -0.000542670062 -482.230089521539 -0.000023307831 -482.230099848030 -0.000010326492 -482.230071291786 0.000028556244 -482.230071331115 -0.000000039328 -482.230071487998 -0.000000156884 -482.230071533713 -0.000000045715 -482.230071549992 -0.000000016279 -482.230071550737 -0.000000000745 -482.230071550834 -0.000000000096 -482.230071550850 -0.000000000016 -482.230071551 16 4.800203625320e+02 -2.385460887872e+03 7.901998726099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43199352e-01 -1.11444385e-01 -5.03970376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011122077 -0.001949781 0.005493571 0.002046074 -0.000040968 0.002200448 -0.002991342 0.000244619 -0.001217118 -0.002454686 -0.005446189 0.016785533 0.001083089 0.003273368 -0.004493620 0.013503814 -0.006478883 -0.005373847 -0.016042162 0.005978288 0.000066627 0.000953113 -0.001677068 -0.004264331 0.002885157 0.004193921 0.011908220 -0.006940383 -0.001382208 -0.008512697 0.000923816 0.003794874 0.009221552 -0.010890779 0.003320584 -0.002510958 0.001340223 -0.001462920 -0.001236132 -0.001522114 -0.001399465 -0.000429905 0.000206922 0.000211897 0.000497137 0.000699643 -0.001721653 0.000397942 -0.000441033 0.000893789 -0.004826342 0.000635078 0.002370487 -0.005068839 -0.001736658 0.004968968 0.003639973 0.005828647 -0.003076260 0.002309017 0.000734380 0.001878191 -0.006444090 0.005203690 -0.005874091 -0.002927856 0.003048546 -0.003257381 -0.004302139 0.002509538 -0.001301657 -0.000493257 -0.003171889 -0.000583326 -0.003930506 -0.001701217 0.002567228 0.003716454 -0.004831545 0.001955637 -0.000204837 0.016785533 0.004993549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.235191727089 -482.235230396226 -0.000038669137 -482.235230183627 0.000000212599 -482.235230666376 -0.000000482749 -482.235230803456 -0.000000137080 -482.235230808909 -0.000000005453 -482.235230809119 -0.000000000210 -482.235230809192 -0.000000000073 -482.235230809192 -0.000000000001 -482.235230809 9 4.796102391384e+02 -2.370761305924e+03 7.831044890963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 V V V V V V V V V V V -13.991360 -9.937389 -9.918157 -9.915904 -9.910724 -9.910491 -9.909583 -9.907920 -9.903523 -9.888401 -9.884761 -9.877020 -0.839709 -0.776787 -0.713851 -0.688069 -0.676111 -0.646455 -0.584866 -0.555319 -0.543871 -0.513169 -0.495812 -0.458124 -0.433781 -0.417736 -0.396029 -0.393024 -0.382214 -0.379678 -0.373433 -0.365006 -0.336963 -0.328205 -0.318310 -0.306131 -0.300207 -0.299427 -0.281690 -0.276723 -0.269333 -0.228617 -0.212078 -0.197692 -0.076104 -0.038785 0.006177 0.090272 0.097402 0.102521 0.106588 0.109534 0.125872 0.130821 0.132575 0.134379 0.145566 0.150476 0.165783 0.168270 0.172928 0.179079 0.184973 0.200545 0.207620 0.214010 0.221863 0.229523 0.230523 0.239053 0.257309 0.269295 0.275108 0.280938 0.288892 0.296945 0.299117 0.310188 0.321407 0.330734 0.337676 0.349740 0.353010 0.363776 0.368866 0.383444 0.388848 0.394760 0.399039 0.405547 0.412704 0.421599 0.428078 0.436771 0.446145 0.462289 0.476296 0.483257 0.500108 0.531370 0.542873 0.566296 0.591696 0.609797 0.627999 0.638365 0.661404 0.681046 0.701348 0.715436 0.749748 0.840990 0.871132 0.899407 0.905767 0.921676 0.934001 0.957471 0.981025 1.000083 1.017012 1.036535 1.049678 1.056632 1.092428 1.103560 1.122943 1.129126 1.167098 1.174504 1.200184 1.228649 1.263559 1.295723 1.336353 1.382505 1.478585 1.506856 22.292841 22.498923 22.513690 22.553174 22.590766 22.602085 22.645991 22.666452 22.667080 22.685536 22.772811 31.540161 22.046775 15.954492 15.957928 15.954516 15.955033 15.956201 15.956070 15.955902 15.954611 15.958170 15.958945 15.957787 1.892453 1.507413 1.415811 1.565417 1.608333 1.505455 1.535414 1.433070 1.471475 1.347291 1.311966 1.066349 1.199192 1.267415 1.175263 1.099879 1.256601 1.184216 1.203062 1.131720 0.973005 1.209057 1.113536 1.369348 1.364464 1.301626 1.238396 1.062565 1.228389 1.133242 1.353867 1.713399 1.553038 1.376420 1.591727 1.042222 1.148438 1.336098 1.282332 1.293055 1.202456 1.124443 1.156067 1.061013 1.239997 1.169535 1.283192 1.189299 1.214505 1.093782 1.198710 1.048981 1.183713 1.165306 1.221061 1.156434 1.369984 1.265919 1.172014 1.325921 1.286311 1.372287 1.437409 1.306147 1.445291 1.530228 1.363445 1.367900 1.681243 1.535914 1.689777 1.593673 1.648779 1.446164 1.518112 1.457553 2.057665 2.006373 1.868618 1.815330 2.266304 2.411292 2.176124 2.468328 2.307459 1.555917 1.523579 2.051293 2.240596 1.982448 2.208332 2.324207 3.005678 2.209119 1.669722 2.618722 2.153542 2.617567 2.347347 2.610547 2.854184 2.919307 2.926410 2.932310 2.952486 2.952070 3.067383 2.933394 2.935416 2.811838 3.057078 2.563167 2.571594 2.632744 2.658535 2.583383 2.582717 2.688180 2.707627 2.599307 2.704245 2.648587 2.692279 2.653616 2.890439 3.866469 57.411216 57.415428 57.411390 57.405889 57.401817 57.404462 57.389450 57.384583 57.377830 57.395681 57.380309 80.068035 4.796102391384D+02 PT847.900S 2018-04-17T23:58:57.000+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 23 24 25 26 27 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.019131 -0.354251 -0.346324 -0.458582 -0.698071 0.423534 -0.356402 -0.393798 -0.375855 -0.230045 -0.224699 -0.237991 0.195680 0.215902 0.214853 0.192195 0.176635 0.221838 0.215918 0.210647 0.218311 0.208206 0.230889 0.276400 0.230234 0.231203 0.232704 0.00000 -9.91049 -9.90958 -9.90792 -9.90352 -9.88840 -9.88476 -9.87702 -0.83971 -0.77679 -0.71385 -0.68807 -0.67611 -0.64645 -0.58487 -0.55532 -0.54387 -0.51317 -0.49581 -0.45812 -0.43378 -0.41774 -0.39603 -0.39302 -0.38221 -0.37968 -0.37343 -0.36501 -0.33696 -0.32821 -0.31831 -0.30613 -0.30021 -0.29943 -0.28169 -0.27672 -0.26933 -0.22862 -0.21208 -0.19769 -0.07610 -0.03879 0.00618 0.09027 0.09740 0.10252 0.10659 0.10953 0.12587 0.13082 0.13257 0.13438 0.14557 0.15048 0.16578 0.16827 0.17293 0.17908 0.18497 0.20055 0.20762 0.21401 0.22186 0.22952 0.23052 0.23905 0.25731 0.26930 0.27511 0.28094 0.28889 0.29695 0.29912 0.31019 0.32141 0.33073 0.33768 0.34974 0.35301 0.36378 0.36887 0.38344 0.38885 0.39476 0.39904 0.40555 0.41270 0.42160 0.42808 0.43677 0.44615 0.46229 0.47630 0.48326 0.50011 0.53137 0.54287 0.56630 0.59170 0.60980 0.62800 0.63836 0.66140 0.68105 0.70135 0.71544 0.74975 0.84099 0.87113 0.89941 0.90577 0.92168 0.93400 0.95747 0.98102 1.00008 1.01701 1.03654 1.04968 1.05663 1.09243 1.10356 1.12294 1.12913 1.16710 1.17450 1.20018 1.22865 1.26356 1.29572 1.33635 1.38250 1.47858 1.50686 22.29284 22.49892 22.51369 22.55317 22.59077 22.60208 22.64599 22.66645 22.66708 22.68554 22.77281 31.54016 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15980 0.83032 0.88363 0.77307 0.91301 0.98241 1.00179 -0.00538 0.27805 0.23217 1.17432 0.81425 0.72801 0.60630 0.87616 0.88658 0.88737 0.12234 0.12224 0.12510 1.17430 0.81432 0.72548 0.60044 0.89397 0.88803 0.87114 0.13714 0.11837 0.12142 1.17435 0.81418 0.73556 0.65341 0.81187 0.87719 0.94152 0.05526 0.14435 0.22650 1.17426 0.81437 0.72500 0.68632 0.88564 0.89633 0.91716 0.17108 0.18767 0.22912 1.17439 0.81396 0.75961 0.42062 0.89045 0.84676 0.86216 -0.09152 -0.02220 -0.08050 1.17448 0.81402 0.77432 0.51678 0.88813 0.83900 0.84163 0.05802 0.23495 0.19856 1.17440 0.81405 0.75363 0.55110 0.90016 0.84830 0.85726 0.08304 0.21821 0.18016 1.17440 0.81401 0.75496 0.56270 0.91563 0.82844 0.86076 0.12403 0.14713 0.19168 1.17441 0.81416 0.75553 0.51974 0.90511 0.83853 0.86177 0.09003 0.10831 0.16008 1.17442 0.81414 0.75578 0.52178 0.89568 0.85006 0.85817 -0.00144 0.20045 0.15212 1.17444 0.81417 0.75798 0.52436 0.91402 0.83707 0.84470 0.14959 0.13585 0.08036 0.51279 0.29960 0.51141 0.27886 0.51324 0.26726 0.51377 0.30175 0.51249 0.32312 0.51240 0.26216 0.51060 0.27771 0.51087 0.28396 0.51120 0.27358 0.51268 0.28846 0.51530 0.25843 0.51089 0.21474 0.51601 0.25668 0.51580 0.25683 0.51578 0.25526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.048868 -0.342679 -0.344616 -0.434193 -0.686955 0.426273 -0.339898 -0.380314 -0.373724 -0.227679 -0.221165 -0.232541 0.187609 0.209726 0.219503 0.184476 0.164384 0.225443 0.211690 0.205171 0.215214 0.198862 0.226261 0.274367 0.227313 0.227377 0.228967 0.00000 -4.74771010e-02 -2.76291424e-01 -4.00169029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1207 -0.7023 -1.0171 1.2419 -65.0859 -70.5932 -72.8385 -4.3937 2.0258 4.1226 4.4200 -1.0873 -3.3326 -4.3937 2.0258 4.1226 -68.6592 -2.3594 -12.9479 -14.8563 5.7873 -9.4496 -17.7419 -0.7366 -0.6283 -11.1656 -3667.4760 -492.9871 -392.9510 -49.3653 66.9963 37.5790 23.7986 7.2192 20.4940 -706.1878 -690.6570 -131.5523 28.0082 -3.9098 16.5344 0 -482.2352308 7.472E-9 2.96E-5 3.2861423,-0.8084165,-2.4777258,-3.2665933,1.50613,3.0650464 C01 [X(C11H15N1)] -0.0474771 -0.2762914 -0.400169 @ 0.000016654 0.000016218 -0.000095630 -0.000019784 -0.000094529 0.000026000 0.000017649 0.000052320 -0.000018763 0.000041854 0.000006468 0.000138706 -0.000031512 -0.000004419 0.000000172 -0.000041885 -0.000023476 -0.000004045 -0.000068710 0.000068242 0.000059567 0.000003421 0.000006998 0.000007094 0.000022596 -0.000018973 -0.000019010 0.000010204 0.000001338 -0.000007720 -0.000031069 -0.000008996 -0.000017126 0.000016331 -0.000004035 0.000019616 0.000020898 0.000016866 -0.000012508 -0.000011023 -0.000016668 0.000000312 -0.000008424 0.000014780 -0.000010842 0.000003265 -0.000005582 0.000007900 0.000004822 -0.000015029 -0.000036625 0.000020096 -0.000002084 -0.000011068 0.000006669 0.000007045 0.000015459 0.000004852 0.000003931 0.000003728 -0.000000028 0.000017976 0.000004475 0.000023683 -0.000002987 -0.000040413 0.000004955 0.000001806 -0.000005769 -0.000003669 -0.000005719 0.000001439 -0.000000078 0.000000064 -0.000003882 0.000001067 -0.000006578 0.000003732 -0.000002833 -0.000004978 -0.000004800 146.12439999999998 AuxInfo=1/0/N:5,3,2,12,10,11,8,9,4,7,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2/rA:27N2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s6;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000296031 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:5,3,2,12,10,11,8,9,4,7,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2/rA:27N2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s6;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10811.inp" -scrdir="/scratch/" chk=000296031-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 000296031 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 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 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| 0.000212 0.000065 0.068455 0.033305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.8113487043 150 348 150 44 44 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:5,3,2,12,10,11,8,9,4,7,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2/rA:27N2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s6;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486616 0.000000 3.095361 1.544098 0.000000 1.475353 1.548446 2.582619 0.000000 4.499041 2.568691 1.543895 3.957843 0.000000 2.444455 4.756197 4.803106 3.791649 6.168834 0.000000 1.304956 3.499032 3.702053 2.397372 5.184953 1.479500 0.000000 3.709785 5.910818 5.769282 4.897919 7.141549 1.420573 2.504851 0.000000 2.926156 5.161970 5.308584 4.401223 6.497899 1.422734 2.530486 2.452262 0.000000 4.901028 7.145492 6.957248 6.196778 8.239225 2.459863 3.805936 1.412201 2.832085 0.000000 4.332880 6.534840 6.575430 5.807204 7.683602 2.454522 3.817138 2.824452 1.408412 2.450862 0.000000 5.152583 7.414732 7.308406 6.580328 8.481746 2.839414 4.318755 2.446657 2.451253 1.413997 1.418108 0.000000 3.424921 1.109093 2.183816 2.170954 2.801994 5.752741 4.411095 6.861455 6.214527 8.143215 7.601486 8.468073 0.000000 2.680323 1.107522 2.181546 2.171074 2.810025 4.924059 3.872183 6.213207 5.018014 7.328382 6.342345 7.385818 1.783423 0.000000 2.754779 2.173828 1.107146 2.812261 2.181270 4.020913 3.171715 4.972901 4.445499 6.061190 5.631639 6.344818 3.092900 2.522559 0.000000 3.470632 2.178626 1.109983 2.805349 2.183015 4.981156 3.791374 5.739166 5.745365 7.001772 7.001926 7.556812 2.538465 3.095050 1.777147 0.000000 2.169377 2.191468 2.815425 1.117924 4.250182 4.023804 2.544491 4.868849 4.928973 6.252825 6.294733 6.862431 2.534059 3.097456 3.142470 2.577780 0.000000 2.092330 2.171932 3.519959 1.108356 4.736168 4.385872 3.087132 5.527384 4.857481 6.783426 6.245036 7.090555 2.440013 2.504975 3.831521 3.786976 1.800212 0.000000 4.648092 2.831759 2.195963 4.279452 1.106275 6.331555 5.478521 7.422615 6.416903 8.425397 7.550247 8.483952 3.160123 2.620920 2.543613 3.107845 4.815079 4.940534 0.000000 5.111532 2.837930 2.200464 4.278879 1.106704 6.989067 5.866050 7.964466 7.386105 9.134249 8.630184 9.434147 2.618141 3.179352 3.108917 2.550589 4.469918 4.909279 1.786190 0.000000 5.171963 3.532914 2.203086 4.778827 1.105505 6.508419 5.652961 7.331364 6.878800 8.359098 7.960813 8.644190 3.819823 3.823462 2.529698 2.531434 4.939280 5.660626 1.787002 1.787577 0.000000 2.117106 3.790591 3.850541 2.631295 5.379359 2.203207 1.115295 2.668459 3.496513 4.078547 4.657190 4.892911 4.542327 4.424749 3.484833 3.610505 2.274265 3.367192 5.875442 5.956766 5.768646 0.000000 4.011549 6.015171 5.803951 4.947229 7.220918 2.181028 2.708591 1.097692 3.446136 2.179325 3.922138 3.441735 6.868432 6.498849 5.127484 5.563793 4.667929 5.615333 7.655975 7.962096 7.367189 2.397068 0.000000 2.593581 4.611037 4.941485 4.009105 6.029125 2.165800 2.724579 3.433711 1.094917 3.926692 2.191385 3.454226 5.648967 4.272949 4.160814 5.551713 4.751752 4.356550 5.809645 6.883340 6.530517 3.822213 4.335328 0.000000 5.857059 8.050399 7.780366 7.075845 9.062068 3.451510 4.681517 2.177954 3.927751 1.095666 3.444712 2.179719 9.018424 8.309433 6.900171 7.715477 7.009333 7.680724 9.318160 9.945656 9.105489 4.758733 2.509393 5.022333 0.000000 5.004079 7.074924 7.171431 6.467739 8.154359 3.447374 4.701458 3.920347 2.173711 3.442542 1.095900 2.180872 8.141218 6.722572 6.225006 7.720089 7.080217 6.827458 7.879535 9.116537 8.452415 5.626328 5.018036 2.530342 4.348607 0.000000 6.228840 8.471896 8.332641 7.666385 9.451166 3.935327 5.414660 3.440243 3.443028 2.180193 2.183999 1.095914 9.535094 8.399322 7.339150 8.595494 7.958220 8.158645 9.412077 10.431097 9.566642 5.968596 4.347741 4.362419 2.511640 2.511809 0.000000 C11H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:5,3,2,12,10,11,8,9,4,7,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2/rA:27N2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s6;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0468795 0.3505891 0.3418673 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= 5253 NPrTT= 26403 LenC2= 4824 LenP2D= 16260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.012588248493 -482.082950064781 -0.070361816288 -482.209532732418 -0.126582667637 -481.990495435755 0.219037296663 -482.207118395408 -0.216622959654 -482.235122453095 -0.028004057686 -482.235153394289 -0.000030941194 -482.235170932020 -0.000017537731 -482.235173315496 -0.000002383476 -482.235174935474 -0.000001619978 -482.235175034100 -0.000000098626 -482.235175132969 -0.000000098869 -482.235175241112 -0.000000108143 -482.235175257453 -0.000000016341 -482.235175258440 -0.000000000987 -482.235175258492 -0.000000000052 -482.235175258500 -0.000000000008 -482.235175258 17 4.796103524736e+02 -2.370761403123e+03 7.831045266871e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862824. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 3.75D+02 1.51D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 9.63D+01 1.57D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 2.58D-01 5.96D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 4.28D-05 8.65D-04. 40 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 8.66D-09 9.25D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 8.56D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 3.06D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.074 21.962 94.550 14.508 -14.679 108.902 316.501 53.223 156.609 47.899 -43.235 217.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.700S 2018-04-18T00:03:04.000+02:00 -13.99136 -9.93739 -9.91815 -9.91591 -9.91073 -9.91050 -9.90959 -9.90793 -9.90353 -9.88839 -9.88475 -9.87701 -0.83971 -0.77680 -0.71384 -0.68807 -0.67611 -0.64645 -0.58487 -0.55532 -0.54387 -0.51317 -0.49582 -0.45814 -0.43378 -0.41774 -0.39603 -0.39302 -0.38221 -0.37968 -0.37343 -0.36500 -0.33696 -0.32820 -0.31831 -0.30613 -0.30021 -0.29943 -0.28169 -0.27672 -0.26933 -0.22862 -0.21208 -0.19769 -0.07610 -0.03879 0.00617 0.09028 0.09739 0.10253 0.10658 0.10953 0.12587 0.13082 0.13257 0.13440 0.14557 0.15049 0.16579 0.16827 0.17293 0.17908 0.18497 0.20055 0.20762 0.21401 0.22186 0.22952 0.23052 0.23903 0.25732 0.26928 0.27509 0.28093 0.28890 0.29695 0.29912 0.31019 0.32141 0.33074 0.33767 0.34974 0.35300 0.36378 0.36888 0.38344 0.38878 0.39474 0.39906 0.40558 0.41271 0.42159 0.42808 0.43678 0.44615 0.46229 0.47629 0.48331 0.50009 0.53139 0.54289 0.56633 0.59172 0.60981 0.62801 0.63839 0.66149 0.68105 0.70134 0.71544 0.74977 0.84103 0.87114 0.89941 0.90577 0.92169 0.93401 0.95745 0.98103 1.00007 1.01703 1.03655 1.04969 1.05663 1.09243 1.10353 1.12293 1.12912 1.16709 1.17450 1.20016 1.22863 1.26356 1.29572 1.33635 1.38252 1.47861 1.50687 22.29283 22.49893 22.51369 22.55316 22.59077 22.60209 22.64600 22.66646 22.66709 22.68552 22.77280 31.54017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.048920 -0.342429 -0.344600 -0.434099 -0.686887 0.426298 -0.339926 -0.380250 -0.373735 -0.227725 -0.221177 -0.232522 0.187523 0.209649 0.219459 0.184440 0.164343 0.225420 0.211660 0.205140 0.215209 0.198863 0.226251 0.274349 0.227327 0.227386 0.228956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.048920 0.054742 0.059298 -0.044336 -0.054878 0.426298 -0.141063 -0.154000 -0.099386 -0.000398 0.006210 -0.003566 0.00000 3.85204452e-02 -1.89277959e-01 4.48758805e-01 1.88073847e+02 2.19622318e+01 9.45499883e+01 1.45084096e+01 -1.46788161e+01 1.08902153e+02 -26.9291 -9.3535 -0.0007 -0.0007 -0.0004 8.3830 28.5821 40.6805 63.2478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8875 40.4557 63.1861 104.5552 113.5411 170.5657 225.4539 236.7193 281.0549 302.8663 351.3732 407.0856 415.6322 488.8072 542.7238 614.9448 625.4274 701.3388 735.5235 770.4458 826.7094 833.1115 849.6829 859.5454 925.3058 941.6475 962.3538 983.2133 988.1912 988.6952 1006.9555 1021.1813 1027.2946 1068.0274 1081.5501 1116.1661 1134.9616 1171.1697 1179.1271 1212.6500 1232.1411 1237.5396 1287.1749 1299.0980 1309.5902 1329.8967 1354.5487 1367.2086 1388.2056 1395.1345 1439.5406 1449.7814 1461.5934 1473.2074 1476.9054 1481.6643 1485.1460 1584.5778 1611.0174 1629.4763 2882.5929 2905.1827 2966.4392 2971.8009 2976.4347 3007.2437 3018.5555 3044.8658 3069.7466 3072.5069 3115.6300 3127.8958 3141.6290 3156.2501 3167.0055 3.7349 3.7571 1.5846 4.1421 3.2943 3.0048 1.1645 2.4010 2.8628 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