Gaussian 09 GINC-KIMIK2029 CBGUSER 000233148 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,4,6,9,10,5,7,8,12,11,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OO1OCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s5;s7;s1s9;s3s10s11;s1;s4;s4;s6;s6;s9;s10;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5725.inp" -scrdir="/scratch/" chk=000233148.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 000233148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 13 13 13 11 13 8 12 20 5 6 14 15 7 9 8 16 17 8 10 11 18 12 19 12 21 22 23 1.3771 1.4493 1.2046 1.3745 0.996 1.5061 1.5427 1.1058 1.1058 1.4098 1.3951 1.5314 1.1044 1.1044 1.4872 1.3939 1.398 1.084 1.3977 1.0914 1.4257 1.094 1.094 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 5 6 6 14 4 4 7 4 4 4 8 8 16 5 5 8 2 2 6 5 5 11 7 7 12 1 1 9 3 3 10 1 1 1 21 21 22 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 20 6 14 15 14 15 15 7 9 9 8 16 17 16 17 17 8 10 10 6 7 7 11 18 18 12 19 19 9 12 12 10 11 11 21 22 23 22 23 23 117.7317 110.9018 105.0431 111.2888 111.2921 111.4972 111.4998 106.3283 111.4184 127.3575 121.2241 106.6143 112.1948 112.1952 110.0846 110.0927 105.7011 109.8547 121.9195 128.2258 125.0345 127.896 107.0695 117.3303 120.8715 121.7982 117.3105 121.9114 120.7781 126.4866 112.1355 121.3779 116.8609 122.3015 120.8376 110.1811 110.1808 101.6597 112.1031 111.1222 111.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 20 20 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 9 9 4 4 7 7 4 4 16 16 17 17 5 5 10 10 5 5 8 8 5 5 18 18 7 7 19 19 1 1 9 9 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 12 21 22 23 10 11 7 9 7 9 7 9 8 16 17 8 16 17 8 16 17 8 10 8 10 11 18 11 18 2 7 2 7 2 7 2 6 2 6 12 19 12 19 1 12 1 12 3 11 3 11 3 10 3 10 0.0037 -179.995 62.1017 -62.1064 179.9976 179.9775 -0.0239 0.0097 -179.9835 120.805 -59.1883 -120.7905 59.2163 -0.0325 -120.6153 120.5605 -120.6905 118.7267 -0.0974 120.6308 0.048 -118.7761 0.0182 -179.9883 -179.9881 0.0054 179.9909 -0.005 -0.0017 -179.9976 179.9622 0.0435 -58.1106 121.9708 58.0296 -121.889 -179.9544 -0.0387 0.0527 179.9684 -0.0056 -179.9969 179.9865 -0.0047 180.0 -0.0014 -0.0041 179.9945 -179.9989 0.0025 -0.0075 179.9939 0.0013 179.9998 -179.9975 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4537 LenP2D= 15915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.25D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.01029 0.01040 0.01397 0.01692 0.01892 0.01976 0.01992 0.01994 0.02029 0.02134 0.02137 0.02145 0.02594 0.03891 0.04599 0.05250 0.05735 0.08281 0.08355 0.08513 0.10022 0.10600 0.10996 0.13353 0.15960 0.16000 0.16000 0.16590 0.17131 0.21553 0.22888 0.23619 0.23884 0.24554 0.24864 0.25031 0.25382 0.27137 0.28107 0.30038 0.30574 0.32364 0.33044 0.33048 0.33221 0.33229 0.33881 0.34055 0.34357 0.34642 0.35469 0.38765 0.39444 0.41964 0.42401 0.44068 0.46119 0.47893 0.48275 0.49950 0.51021 0.80166 RFO step: Lambda=-2.06671075D-07. 1 2 0.00017358 0.00000003 0.00000005 0.00000004 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 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 2.65673 2.76923 2.38356 2.64010 1.87870 2.88296 2.94158 2.09059 2.09060 2.67489 2.66754 2.92331 2.08787 2.08787 2.80241 2.67727 2.66506 2.06840 2.64638 2.06625 2.71381 2.09053 2.09053 2.07750 2.06150 1.89601 1.82408 1.94091 1.94087 1.94969 1.94966 1.86061 1.94680 2.23930 2.09708 1.85720 1.96888 1.96883 1.90300 1.90295 1.86195 1.92147 2.13163 2.23009 2.18855 2.21941 1.87523 2.05934 2.10964 2.11420 2.05918 2.11763 2.10637 2.19935 1.96024 2.12359 2.10290 2.08474 2.09555 1.93368 1.93368 1.84021 1.91862 1.91817 1.91817 0.00002 -3.14158 1.06714 -1.06717 3.14157 -3.14159 -0.00001 0.00009 -3.14154 2.10638 -1.03525 -2.10613 1.03542 -0.00007 -2.08602 2.08578 -2.10050 2.09673 -0.01466 2.10030 0.01435 -2.09704 -0.00008 3.14153 3.14155 -0.00002 -3.14154 0.00004 0.00001 3.14159 -3.14134 0.00003 -1.01302 2.12835 1.01362 -2.12820 3.14139 0.00003 -0.00022 -3.14158 0.00002 -3.14159 -3.14155 0.00002 3.14159 0.00000 0.00001 -3.14158 3.14158 0.00000 0.00001 -3.14158 0.00000 3.14159 3.14159 -0.00001 -0.00005 -0.00003 -0.00022 -0.00008 -0.00002 0.00000 0.00006 0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00002 0.00010 0.00008 0.00007 0.00002 0.00005 0.00001 -0.00006 0.00002 0.00002 0.00001 -0.00002 0.00009 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00002 -0.00015 -0.00007 -0.00008 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00014 0.00002 0.00002 0.00023 0.00000 0.00009 0.00006 0.00008 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00013 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00005 0.00005 -0.00003 -0.00002 0.00007 0.00002 0.00002 -0.00003 -0.00002 -0.00006 0.00000 -0.00004 0.00004 0.00010 0.00001 -0.00011 0.00008 -0.00002 -0.00006 0.00006 0.00014 -0.00020 -0.00005 0.00013 -0.00008 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00005 -0.00006 -0.00001 -0.00007 -0.00009 -0.00004 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 0.00006 -0.00004 0.00011 -0.00014 0.00001 0.00010 -0.00006 0.00011 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 -0.00021 -0.00017 0.00003 -0.00005 0.00019 0.00004 0.00004 -0.00006 0.00007 -0.00025 0.00004 0.00004 0.00013 0.00014 0.00004 -0.00002 0.00005 -0.00001 -0.00012 0.00000 0.00000 0.00002 0.00007 0.00064 -0.00008 0.00012 0.00012 -0.00001 0.00000 -0.00014 0.00004 0.00005 -0.00009 0.00007 -0.00018 -0.00017 0.00026 0.00027 -0.00021 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00001 -0.00014 0.00013 0.00008 -0.00038 0.00031 0.00017 -0.00031 0.00014 0.00018 -0.00002 -0.00016 -0.00001 -0.00001 -0.00012 0.00020 -0.00003 -0.00003 0.00000 -0.00001 0.00012 -0.00011 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00026 0.00027 -0.00009 -0.00035 0.00019 0.00009 -0.00017 0.00037 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00009 -0.00002 -0.00004 0.00002 0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00001 -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 -0.00018 -0.00007 -0.00037 -0.00024 -0.00005 -0.00003 0.00019 0.00006 0.00006 -0.00005 0.00007 -0.00011 0.00006 0.00007 0.00036 0.00014 0.00013 0.00003 0.00013 0.00001 -0.00017 0.00004 0.00004 0.00002 -0.00006 0.00061 -0.00010 0.00014 0.00015 0.00000 0.00001 -0.00018 0.00009 0.00002 -0.00011 0.00014 -0.00016 -0.00015 0.00023 0.00025 -0.00027 0.00000 -0.00002 0.00002 0.00016 -0.00003 -0.00013 0.00010 -0.00016 0.00007 0.00014 -0.00024 0.00010 0.00012 -0.00018 0.00006 0.00012 0.00004 -0.00016 -0.00002 -0.00002 -0.00015 0.00022 -0.00003 -0.00003 0.00000 0.00000 0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00005 -0.00033 0.00026 -0.00015 -0.00043 0.00015 0.00008 -0.00020 0.00039 0.00004 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00015 0.00007 -0.00013 0.00009 -0.00019 0.00003 0.00015 -0.00007 0.00017 -0.00006 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.65655 2.76916 2.38319 2.63986 1.87865 2.88293 2.94177 2.09065 2.09065 2.67484 2.66761 2.92320 2.08793 2.08794 2.80277 2.67741 2.66519 2.06843 2.64651 2.06626 2.71364 2.09056 2.09056 2.07752 2.06144 1.89662 1.82398 1.94106 1.94103 1.94969 1.94966 1.86043 1.94689 2.23933 2.09697 1.85734 1.96871 1.96868 1.90323 1.90319 1.86168 1.92147 2.13160 2.23011 2.18871 2.21938 1.87510 2.05944 2.10948 2.11427 2.05932 2.11739 2.10647 2.19947 1.96006 2.12365 2.10302 2.08478 2.09539 1.93366 1.93366 1.84005 1.91884 1.91814 1.91814 0.00001 -3.14158 1.06727 -1.06730 3.14158 -3.14159 0.00000 0.00009 -3.14152 2.10639 -1.03522 -2.10616 1.03541 -0.00012 -2.08634 2.08604 -2.10066 2.09630 -0.01450 2.10038 0.01415 -2.09665 -0.00003 3.14156 3.14158 -0.00001 -3.14157 0.00002 0.00000 3.14159 -3.14148 0.00010 -1.01315 2.12844 1.01343 -2.12817 3.14154 -0.00005 -0.00006 3.14154 0.00001 -3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000032 0.000838 0.000174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951211e-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 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 13 13 13 11 13 8 12 20 5 6 14 15 7 9 8 16 17 8 10 11 18 12 19 12 21 22 23 1.4059 1.4654 1.2613 1.3971 0.9942 1.5256 1.5566 1.1063 1.1063 1.4155 1.4116 1.5469 1.1049 1.1049 1.483 1.4167 1.4103 1.0945 1.4004 1.0934 1.4361 1.1063 1.1063 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 5 5 5 6 6 14 4 4 7 4 4 4 8 8 16 5 5 8 2 2 6 5 5 11 7 7 12 1 1 9 3 3 10 1 1 1 21 21 22 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 20 6 14 15 14 15 15 7 9 9 8 16 17 16 17 17 8 10 10 6 7 7 11 18 18 12 19 19 9 12 12 10 11 11 21 22 23 22 23 23 118.1153 108.6336 104.5118 111.2062 111.2039 111.7091 111.707 106.6051 111.5435 128.3026 120.1539 106.4098 112.8083 112.8057 109.0341 109.0307 106.682 110.0922 122.1333 127.7745 125.3947 127.1627 107.4427 117.9917 120.8735 121.1348 117.9824 121.3315 120.6861 126.0136 112.3137 121.6727 120.4872 119.4468 120.066 110.7917 110.7916 105.4362 109.9287 109.9032 109.9031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 20 20 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 9 9 4 4 7 7 4 4 16 16 17 17 5 5 10 10 5 5 8 8 5 5 18 18 7 7 19 19 1 1 9 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 13 13 13 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 12 21 22 23 10 11 7 9 7 9 7 9 8 16 17 8 16 17 8 16 17 8 10 8 10 11 18 11 18 2 7 2 7 2 7 2 6 2 6 12 19 12 19 1 12 1 12 3 11 3 11 3 10 3 0.001 -179.9992 61.1425 -61.1446 179.999 -180.0 -0.0004 0.0052 -179.997 120.6866 -59.3156 -120.6726 59.3252 -0.0039 -119.52 119.5064 -120.3501 120.1339 -0.8397 120.3383 0.8223 -120.1513 -0.0043 179.9967 179.9977 -0.0013 -179.9969 0.0023 0.0007 179.9999 -179.9854 0.0016 -58.0417 121.9453 58.076 -121.937 179.9883 0.0016 -0.0128 180.0005 0.001 -179.9999 -179.9978 0.0013 -180.0 0.0002 0.0007 -179.9991 179.9995 -0.0002 0.0004 -179.9992 0.0001 179.9997 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,4,6,9,10,5,7,8,12,11,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OO1OCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s5;s7;s1s9;s3s10s11;s1;s4;s4;s6;s6;s9;s10;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502532 0.000000 2.681509 5.391277 0.000000 5.064134 3.629189 5.644339 0.000000 3.697457 3.536266 4.155186 1.506060 0.000000 6.100366 2.431889 6.046941 1.542675 2.419525 0.000000 4.135278 2.421505 3.625061 2.409699 1.409847 2.427782 0.000000 5.612324 1.204572 4.950260 2.464948 2.371469 1.531389 1.487248 0.000000 2.477984 4.806863 3.726769 2.600857 1.395121 3.785821 2.444027 3.698353 0.000000 3.634573 3.092994 2.361935 3.735759 2.451259 3.792616 1.393889 2.592353 2.870064 0.000000 1.377111 5.158874 2.452803 3.828364 2.385721 4.754102 2.768054 4.238705 1.397996 2.455393 0.000000 2.325644 4.463613 1.374509 4.273388 2.780945 4.760896 2.384132 3.813604 2.462227 1.397662 1.425697 0.000000 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0.00393 0.00871 -0.00012 0.00001 0.00004 0.00006 0.00018 0.00042 0.00247 0.00033 0.00162 -0.00157 0.00040 0.00037 0.00071 0.00027 -0.00492 0.00280 -0.00412 -0.00304 0.00241 -0.00191 0.00598 -0.01391 -0.01181 -0.01752 0.01301 -0.01276 -0.00631 -0.03113 0.01355 -0.00010 0.00001 0.09722 0.08969 0.10686 -0.00002 -0.02522 -0.00005 -0.06401 -0.04553 -0.02489 -0.00009 0.00188 0.07557 -0.04177 0.00000 0.00001 0.00589 -0.00003 -0.00004 0.00001 -0.09465 -0.00019 -0.47027 -0.41704 -0.31211 0.17305 -0.59246 0.00572 0.74039 -0.77340 0.00120 -1.29121 0.37125 -0.00137 0.39389 -0.23751 0.00024 -0.00235 -0.47488 -0.03406 0.00220 -0.32781 -0.00208 -0.47391 0.44135 0.32125 0.00166 1.18201 0.00184 0.72812 -0.01007 -0.68227 -0.32644 0.25052 -0.46725 -0.00439 0.45593 -0.13696 0.15448 -0.00073 -0.28971 -1.12890 -0.00014 -0.00631 -0.66623 -0.21701 -0.56874 0.00001 0.36752 -0.01152 0.05280 0.10380 -0.35137 0.11465 -0.43328 0.00136 0.41855 0.54190 0.06576 0.00029 -0.00012 0.63170 0.67883 -0.96326 0.00773 0.83369 0.21234 -0.54237 0.20261 0.34227 -0.23397 0.57918 -0.00043 0.00006 1.72975 -0.71011 0.17147 -1.30138 -0.48380 0.00365 -0.47858 -1.61942 0.26509 -0.03233 0.08429 -0.01885 0.14787 -0.17206 -0.03026 -0.12328 -0.04129 0.01776 0.00926 0.03314 -0.03018 -0.02911 0.05787 -0.06569 0.00038 0.00079 -0.00532 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13224 0.85947 0.93646 0.89285 1.03874 1.10701 1.31505 0.23590 0.29810 0.48493 1.13243 0.85923 0.97344 0.83130 1.25047 1.18660 0.97537 0.33601 0.27777 0.33969 1.13227 0.85947 0.94720 0.89303 1.01784 1.14048 1.31039 0.21421 0.38069 0.52211 1.17422 0.81422 0.72171 0.64289 0.85783 0.90579 0.92972 0.09298 0.15933 0.24664 1.17436 0.81377 0.75475 0.41605 0.92029 0.91760 0.76074 -0.12445 -0.21164 0.20258 1.17424 0.81417 0.72485 0.63790 0.89658 0.86524 0.93000 0.13663 0.10084 0.25183 1.17430 0.81379 0.75041 0.45623 0.91393 0.92212 0.80113 -0.01630 -0.21860 0.23853 1.17457 0.81375 0.79354 0.30457 0.91443 0.89886 0.68405 0.14574 0.12085 0.16398 1.17423 0.81403 0.74129 0.53815 0.92375 0.92882 0.82243 0.09075 0.20471 0.28076 1.17430 0.81400 0.74941 0.55365 0.90755 0.96411 0.77337 0.16337 0.18819 0.22141 1.17436 0.81395 0.77203 0.27506 0.76660 0.95543 0.84405 -0.01158 -0.04226 0.21719 1.17436 0.81396 0.77029 0.31261 0.89735 0.83131 0.83713 -0.00331 0.02150 0.20473 1.17433 0.81427 0.75239 0.68362 0.92003 0.74822 0.97953 0.19156 0.08093 0.18174 0.51188 0.25430 0.51188 0.25428 0.50835 0.24152 0.50834 0.24145 0.51862 0.22046 0.50818 0.19603 0.47212 0.15070 0.51591 0.25191 0.51591 0.25191 0.51350 0.24085 4.6368 5.6405 -0.0003 7.3017 -70.3213 -74.7315 -75.9999 -3.1358 -0.0003 0.0034 3.3629 -1.0473 -2.3157 -3.1358 -0.0003 0.0034 92.8954 3.7813 -0.0093 15.3648 41.8700 -0.0040 -5.8919 -4.1606 -0.0062 0.0049 -2261.2404 -911.5505 -95.5024 -93.8850 -0.0409 13.2794 -0.0123 -0.0549 -0.0194 -530.1304 -400.1387 -162.4509 0.0143 -0.0192 -4.4730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,4,6,9,10,5,7,8,12,11,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OO1OCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s5;s7;s1s9;s3s10s11;s1;s4;s4;s6;s6;s9;s10;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573662 0.000000 2.658019 5.477649 0.000000 5.140202 3.706898 5.734631 0.000000 3.753470 3.592959 4.223611 1.525599 0.000000 6.172279 2.498857 6.140528 1.556617 2.437344 0.000000 4.182332 2.459681 3.704323 2.432490 1.415490 2.442861 0.000000 5.656951 1.261325 5.026642 2.485288 2.375933 1.546948 1.482973 0.000000 2.509376 4.862668 3.747024 2.643797 1.411602 3.824142 2.450230 3.710447 0.000000 3.667396 3.114863 2.428618 3.782411 2.478726 3.828692 1.416748 2.603909 2.878202 0.000000 1.405879 5.202550 2.446805 3.883408 2.418727 4.799676 2.784629 4.253967 1.410288 2.457352 0.000000 2.360496 4.494451 1.397080 4.338019 2.826960 4.811616 2.414563 3.833575 2.485574 1.400404 1.436085 0.000000 1.465411 7.589632 4.121139 5.472442 4.337500 6.750634 5.132564 6.539332 2.929601 4.912340 2.462854 3.721350 0.000000 5.437733 4.420495 6.275509 1.106293 2.184570 2.218312 3.188089 3.251695 2.994785 4.465684 4.293747 4.899024 5.594113 0.000000 5.437718 4.420290 6.275400 1.106295 2.184543 2.218288 3.187978 3.251594 2.994805 4.465552 4.293712 4.898926 5.594164 1.774059 0.000000 6.885209 2.823020 6.828081 2.230949 3.210061 1.104851 3.191725 2.174525 4.545981 4.514404 5.529805 5.526398 7.431671 2.979354 2.394150 0.000000 6.885054 2.823160 6.827962 2.230919 3.209943 1.104854 3.191637 2.174483 4.545837 4.514315 5.529661 5.526278 7.431502 2.394142 2.979401 1.772633 0.000000 2.810001 5.773264 4.632121 2.930210 2.185484 4.358941 3.447571 4.561027 1.094548 3.972739 2.187058 3.480802 2.643350 3.029325 3.029419 5.017161 5.017016 0.000000 4.532822 2.950340 2.680207 4.624916 3.470701 4.354577 2.194023 2.903502 3.971594 1.093410 3.455035 2.172450 5.866793 5.330283 5.330130 4.954969 4.954904 5.066137 0.000000 2.097630 6.346201 0.994163 6.144895 4.620475 6.753140 4.370990 5.778527 3.847146 3.240245 2.440311 1.956465 3.487546 6.608988 6.608902 7.454188 7.454055 4.554974 3.640659 0.000000 2.126534 7.628277 4.650332 5.251858 4.270449 6.594281 5.197972 6.528450 2.913706 5.154292 2.778996 4.095436 1.106260 5.157057 5.459847 7.361702 7.140092 2.436847 6.148875 4.110324 0.000000 2.126533 7.628277 4.650345 5.251856 4.270470 6.594317 5.198001 6.528495 2.913722 5.154316 2.779011 4.095454 1.106260 5.459740 5.157100 7.140316 7.361587 2.436845 6.148903 4.110330 1.811600 0.000000 2.052712 8.536471 4.495523 6.567922 5.397083 7.823205 6.096636 7.536128 3.999228 5.711997 3.338804 4.411221 1.099365 6.681494 6.681541 8.503309 8.503134 3.738118 6.583546 3.679803 1.805677 1.805676 0.000000 1.5413644 0.5278901 0.3961930 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4527 LenP2D= 15844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.45D-04 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= 146 146 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.720256861564 -611.721560145961 -0.001303284397 -611.895249337538 -0.173689191577 -611.907175891100 -0.011926553562 -611.948479597838 -0.041303706738 -611.951689203380 -0.003209605542 -611.952009824103 -0.000320620723 -611.952057747469 -0.000047923366 -611.952061662374 -0.000003914904 -611.952126414254 -0.000064751881 -611.952126399188 0.000000015066 -611.952126561970 -0.000000162782 -611.952126602112 -0.000000040142 -611.952126607060 -0.000000004948 -611.952126607430 -0.000000000371 -611.952126607455 -0.000000000024 -611.952126607452 0.000000000003 -611.952126607 17 6.097061188807e+02 -2.960578288857e+03 9.735946836971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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. 1.82423893e+00 2.21915053e+00 -1.18650732e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010014964 -0.006375283 -0.000000530 -0.049491112 -0.069737067 -0.000031949 0.021003874 -0.009399359 -0.000004413 -0.003226900 0.010898468 -0.000000702 -0.006791672 -0.000498472 0.000001837 -0.006155474 0.010212054 -0.000070535 -0.009386248 0.009160695 -0.000059777 0.045818943 0.058015311 0.000160079 0.001328373 0.001151978 0.000006975 0.003758861 -0.005532449 -0.000013539 -0.005218295 -0.009908671 -0.000000225 -0.014341292 -0.003173833 0.000003090 0.011177767 -0.009812175 -0.000000123 0.000305717 0.000795700 0.000301557 0.000305337 0.000791257 -0.000301117 -0.000262924 -0.001825605 -0.000975643 -0.000248550 -0.001855413 0.000975682 0.002659537 0.006508296 -0.000000132 0.000395911 -0.001361084 0.000001897 -0.003450849 0.000558032 0.000006872 -0.000661438 0.006576771 0.004766586 -0.000660044 0.006578971 -0.004766647 0.003125515 0.008231877 0.000000759 0.069737067 0.014661752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.960921640210 -611.960977776275 -0.000056136065 -611.960975771495 0.000002004780 -611.960978565992 -0.000002794497 -611.960978640300 -0.000000074308 -611.960978671092 -0.000000030792 -611.960978671752 -0.000000000660 -611.960978671828 -0.000000000076 -611.960978671830 -0.000000000002 -611.960978671833 -0.000000000003 -611.960978672 10 6.090774496709e+02 -2.943508816560e+03 9.654094809427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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 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 -18.824350 -18.792394 -18.741639 -9.986196 -9.977359 -9.976074 -9.974790 -9.927067 -9.924152 -9.914496 -9.913578 -9.911962 -9.904487 -1.002560 -0.968149 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1.154700 2.639457 1.869804 2.084395 2.140838 1.313896 2.104231 2.343167 2.413391 1.478323 2.192519 1.490430 1.318911 1.808779 2.137062 2.252658 2.890098 1.530278 2.403801 2.226456 2.574909 2.818462 2.486058 2.400065 2.593978 2.472080 2.602233 2.463437 2.677050 2.734667 2.530164 2.767354 2.637013 2.748187 3.030880 2.782350 2.962004 2.814943 2.865810 3.034219 2.830770 2.496739 2.510042 2.696351 2.989589 2.989224 2.697293 2.662634 2.706505 2.990984 2.885613 2.758170 2.952923 2.845307 5.163163 5.122777 5.348733 57.411582 57.390599 57.413268 57.414503 57.406112 57.403275 57.384478 57.390010 57.396886 57.388350 105.845413 105.841610 105.843196 6.090774496709D+02 PT711.300S 2017-12-14T19:15:57.000+01:00 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 O O O C C C C C C C C C C H H H H H H H H H H -0.300734 -0.162311 -0.417677 -0.545333 0.375947 -0.532296 0.164467 -0.014337 -0.518908 -0.509352 0.235171 0.140084 -0.526616 0.233820 0.233838 0.250134 0.250214 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85945 0.93720 0.90418 1.02452 1.10016 1.31530 0.24452 0.31115 0.48994 1.13254 0.85915 0.97700 0.85844 1.24102 1.15448 0.97126 0.36084 0.29656 0.35455 1.13230 0.85944 0.94871 0.89923 1.00743 1.13988 1.30913 0.21491 0.38785 0.52550 1.17424 0.81422 0.72165 0.65255 0.84742 0.90112 0.93099 0.09726 0.15864 0.24064 1.17440 0.81379 0.75415 0.44083 0.91228 0.91145 0.75447 -0.11477 -0.20125 0.20627 1.17426 0.81419 0.72438 0.64648 0.89443 0.85255 0.93174 0.13441 0.10133 0.24967 1.17433 0.81382 0.75058 0.46457 0.90873 0.91602 0.79845 -0.03284 -0.22273 0.23990 1.17466 0.81378 0.79187 0.34480 0.90254 0.88309 0.66932 0.13871 0.11006 0.17994 1.17427 0.81405 0.74088 0.55186 0.91497 0.92233 0.81657 0.09320 0.19552 0.28135 1.17432 0.81403 0.74913 0.56032 0.90069 0.95953 0.77135 0.15798 0.18630 0.22335 1.17442 0.81397 0.77123 0.31004 0.75198 0.95051 0.83657 -0.01329 -0.04847 0.22092 1.17440 0.81398 0.76921 0.33109 0.89345 0.82283 0.83215 -0.02248 0.01896 0.20724 1.17436 0.81431 0.74948 0.68841 0.91962 0.73992 0.97234 0.19436 0.08425 0.18526 0.51105 0.25302 0.51104 0.25301 0.50766 0.24053 0.50766 0.24054 0.51408 0.23161 0.50655 0.19801 0.47252 0.14730 0.51112 0.25805 0.51112 0.25805 0.51228 0.23953 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 O O O C C C C C C C C C C H H H H H H H H H H -0.318701 -0.205837 -0.424388 -0.538724 0.348378 -0.523444 0.189179 -0.008768 -0.504999 -0.497012 0.232141 0.159186 -0.522301 0.235937 0.235940 0.251817 0.251806 0.254309 0.295436 0.380184 0.230836 0.230835 0.248191 0.00000 1.82889013e+00 2.40887987e+00 3.30154214e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6486 6.1228 0.0008 7.6875 -71.0300 -75.2712 -76.3955 -2.7530 -0.0006 0.0001 3.2023 -1.0390 -2.1633 -2.7530 -0.0006 0.0001 98.7504 9.3038 -0.0180 14.6091 50.4082 0.0036 -5.9349 -3.2495 -0.0033 0.0039 -2312.5785 -928.6038 -96.3425 -81.4867 -0.0204 23.1891 -0.0404 -0.0183 -0.0395 -548.5000 -411.7967 -165.1298 -0.0141 -0.0028 -4.2186 0 -611.9609787 3.574E-9 6.011E-5 2.3807959,-0.7724381,-1.6083578,-2.0467856,-0.0004155,0.0000534 C01 [X(C10H10O3)] 1.8288901 2.4088799 0.0003302 @ -0.000025123 -0.000022406 0.000000245 0.000147155 0.000163479 0.000011097 -0.000009569 0.000151476 -0.000000191 0.000057409 0.000018890 -0.000000892 -0.000082631 -0.000003661 0.000000277 0.000039919 -0.000126312 0.000012020 0.000058849 0.000065545 0.000009276 -0.000278189 -0.000155138 -0.000031485 0.000002924 -0.000006588 -0.000001499 0.000045537 -0.000012109 0.000001387 0.000039793 -0.000048812 0.000000181 0.000119427 -0.000085864 -0.000000434 -0.000030229 -0.000007482 -0.000000072 -0.000008303 0.000023137 0.000003700 -0.000008279 0.000023855 -0.000003118 -0.000020270 0.000024654 -0.000007254 -0.000022967 0.000028759 0.000006838 -0.000008609 0.000022958 -0.000000040 -0.000025135 0.000002398 -0.000000038 0.000002037 -0.000051498 0.000000000 0.000000628 0.000001411 0.000027855 0.000000619 0.000001469 -0.000027854 0.000005006 -0.000008161 -0.000000001 168.10519999999997 AuxInfo=1/0/N:13,4,6,9,10,5,7,8,12,11,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OO1OCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s5;s7;s1s9;s3s10s11;s1;s4;s4;s6;s6;s9;s10;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000233148 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,4,6,9,10,5,7,8,12,11,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OO1OCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s5;s7;s1s9;s3s10s11;s1;s4;s4;s6;s6;s9;s10;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6187.inp" -scrdir="/scratch/" chk=000233148-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 000233148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000059 0.000840 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.217344e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.0609111750 150 352 150 47 47 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 23 23 23 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 0 168.10519999999997 AuxInfo=1/0/N:13,4,6,9,10,5,7,8,12,11,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OO1OCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s5;s7;s1s9;s3s10s11;s1;s4;s4;s6;s6;s9;s10;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573662 0.000000 2.658019 5.477649 0.000000 5.140202 3.706898 5.734632 0.000000 3.753470 3.592959 4.223612 1.525598 0.000000 6.172279 2.498857 6.140528 1.556616 2.437344 0.000000 4.182331 2.459681 3.704322 2.432490 1.415490 2.442861 0.000000 5.656951 1.261326 5.026642 2.485287 2.375933 1.546948 1.482974 0.000000 2.509375 4.862668 3.747024 2.643797 1.411602 3.824142 2.450230 3.710447 0.000000 3.667395 3.114863 2.428618 3.782410 2.478726 3.828691 1.416747 2.603909 2.878201 0.000000 1.405879 5.202551 2.446805 3.883408 2.418726 4.799675 2.784629 4.253967 1.410287 2.457352 0.000000 2.360497 4.494451 1.397080 4.338019 2.826960 4.811615 2.414562 3.833574 2.485574 1.400403 1.436086 0.000000 1.465411 7.589633 4.121139 5.472442 4.337500 6.750634 5.132564 6.539332 2.929601 4.912340 2.462854 3.721351 0.000000 5.437732 4.420495 6.275509 1.106293 2.184570 2.218312 3.188089 3.251694 2.994785 4.465683 4.293746 4.899024 5.594112 0.000000 5.437718 4.420290 6.275400 1.106295 2.184543 2.218288 3.187978 3.251594 2.994805 4.465551 4.293711 4.898925 5.594164 1.774059 0.000000 6.885209 2.823021 6.828082 2.230948 3.210062 1.104852 3.191726 2.174525 4.545981 4.514405 5.529805 5.526398 7.431672 2.979354 2.394149 0.000000 6.885054 2.823160 6.827963 2.230918 3.209943 1.104854 3.191637 2.174482 4.545837 4.514315 5.529661 5.526277 7.431502 2.394142 2.979400 1.772632 0.000000 2.810000 5.773265 4.632122 2.930211 2.185484 4.358941 3.447571 4.561028 1.094549 3.972739 2.187058 3.480802 2.643350 3.029325 3.029420 5.017161 5.017016 0.000000 4.532822 2.950340 2.680208 4.624916 3.470701 4.354576 2.194022 2.903502 3.971594 1.093411 3.455035 2.172450 5.866793 5.330283 5.330129 4.954969 4.954903 5.066137 0.000000 2.097630 6.346201 0.994162 6.144895 4.620475 6.753140 4.370990 5.778527 3.847146 3.240245 2.440312 1.956466 3.487546 6.608987 6.608902 7.454188 7.454055 4.554974 3.640660 0.000000 2.126534 7.628277 4.650332 5.251859 4.270449 6.594280 5.197972 6.528450 2.913706 5.154291 2.778996 4.095436 1.106260 5.157057 5.459848 7.361702 7.140092 2.436846 6.148875 4.110324 0.000000 2.126533 7.628277 4.650345 5.251857 4.270470 6.594317 5.198001 6.528494 2.913722 5.154315 2.779010 4.095454 1.106259 5.459740 5.157101 7.140316 7.361588 2.436845 6.148903 4.110329 1.811600 0.000000 2.052712 8.536471 4.495522 6.567923 5.397083 7.823205 6.096635 7.536127 3.999228 5.711997 3.338804 4.411221 1.099365 6.681493 6.681541 8.503310 8.503134 3.738117 6.583546 3.679803 1.805677 1.805676 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,4,6,9,10,5,7,8,12,11,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OO1OCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s5;s7;s1s9;s3s10s11;s1;s4;s4;s6;s6;s9;s10;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5413644 0.5278901 0.3961930 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= 4851 NPrTT= 25056 LenC2= 4527 LenP2D= 15844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.45D-04 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.736180665180 -611.699252178033 0.036928487147 -611.893209766593 -0.193957588559 -611.899031342335 -0.005821575742 -611.954301210043 -0.055269867708 -611.960205519359 -0.005904309317 -611.960815204571 -0.000609685212 -611.960883265119 -0.000068060547 -611.960890996662 -0.000007731544 -611.960977520463 -0.000086523801 -611.960977498884 0.000000021579 -611.960977683338 -0.000000184454 -611.960977719429 -0.000000036091 -611.960977732412 -0.000000012983 -611.960977734078 -0.000000001666 -611.960977734143 -0.000000000066 -611.960977734159 -0.000000000016 -611.960977734156 0.000000000003 -611.960977734 18 6.090774740852e+02 -2.943508873895e+03 9.654095109003e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=65861786. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.80D+02 1.47D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.66D+02 2.04D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 7.12D-01 9.63D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 5.89D-04 2.54D-03. 54 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 9.54D-08 3.24D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 1.40D-11 5.10D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 2.24D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.803 3.797 126.210 -0.002 -0.007 59.453 351.620 25.565 266.951 -0.008 -0.020 93.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907S 2017-12-14T19:19:54.000+01:00 -18.82435 -18.79239 -18.74164 -9.98620 -9.97736 -9.97607 -9.97479 -9.92707 -9.92415 -9.91450 -9.91358 -9.91196 -9.90449 -1.00256 -0.96815 -0.93524 -0.80226 -0.74455 -0.70096 -0.68381 -0.64486 -0.61156 -0.56901 -0.54142 -0.52715 -0.48179 -0.46573 -0.44545 -0.43804 -0.42624 -0.41459 -0.40321 -0.38965 -0.37286 -0.36337 -0.34793 -0.34309 -0.33525 -0.33199 -0.31630 -0.31087 -0.30700 -0.30400 -0.27205 -0.22592 -0.19481 -0.19097 -0.08271 -0.04033 0.00626 0.00805 0.06716 0.07679 0.08805 0.09040 0.09832 0.09967 0.12670 0.13626 0.14716 0.15086 0.15904 0.16067 0.16477 0.18411 0.20401 0.21016 0.21046 0.22398 0.24645 0.25368 0.26051 0.26187 0.26670 0.27318 0.29267 0.29656 0.32011 0.32311 0.32825 0.32978 0.34637 0.36119 0.36820 0.38294 0.38815 0.39340 0.40202 0.42050 0.43079 0.43285 0.44983 0.45894 0.46369 0.47094 0.49159 0.52246 0.52532 0.54918 0.56357 0.57278 0.61912 0.64798 0.68012 0.68631 0.70985 0.71921 0.73020 0.78321 0.80024 0.81655 0.83629 0.85003 0.88698 0.91221 0.92706 0.94377 0.97315 0.99194 0.99845 1.01640 1.02265 1.04891 1.06277 1.09429 1.10634 1.13418 1.14609 1.16970 1.17542 1.21000 1.29632 1.37756 1.47836 1.69560 1.72962 1.77149 22.25335 22.49018 22.49383 22.56846 22.58190 22.59272 22.66805 22.69162 22.71959 22.79480 41.51672 41.53349 41.56501 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 O O O C C C C C C C C C C H H H H H H H H H H -0.318707 -0.205836 -0.424389 -0.538732 0.348393 -0.523439 0.189162 -0.008762 -0.505015 -0.497002 0.232164 0.159184 -0.522288 0.235937 0.235940 0.251814 0.251803 0.254302 0.295435 0.380183 0.230831 0.230831 0.248189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.318707 -0.205836 -0.044205 -0.066854 0.348393 -0.019822 0.189162 -0.008762 -0.250713 -0.201567 0.232164 0.159184 0.187563 0.00000 -1.85326369e+00 -2.39017323e+00 3.29883479e-04 1.78802876e+02 3.79731574e+00 1.26210276e+02 -2.07165672e-03 -6.76404617e-03 5.94533386e+01 -7.2536 -5.3278 -0.0008 -0.0005 -0.0003 5.7511 64.6772 73.2794 120.0835 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 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 64.6738 73.2759 120.0835 143.0629 174.5012 195.3161 231.1631 253.1562 304.0718 357.8161 429.4005 437.6191 457.1908 485.3195 504.9312 523.2183 592.4050 614.2396 634.0581 698.7922 722.0092 735.4914 797.3252 818.8512 855.5616 898.5669 950.6167 997.4180 998.7833 1014.1768 1104.3836 1116.1451 1135.4781 1148.5548 1163.5496 1173.0433 1199.5637 1200.7361 1251.1410 1256.6109 1272.5900 1318.1708 1416.6101 1429.8287 1439.6083 1455.5326 1463.7534 1465.5281 1472.2606 1496.7203 1599.9894 1616.2963 1633.5919 2972.8176 2990.9593 3017.6420 3035.9653 3065.4824 3074.9103 3133.6743 3148.7506 3174.1010 3513.3835 3.4934 2.0961 4.7421 3.8578 3.6900 1.3811 6.9952 2.4056 5.1790 4.9235 5.3140 3.1268 5.7985 1.1059 6.0553 3.2534 4.6029 6.2880 2.9420 6.0763 3.3511 6.2606 4.2798 1.4977 1.5214 1.4967 6.4581 2.4659 2.0813 4.0965 6.2277 1.2561 1.2045 1.5221 1.6555 3.6451 1.2997 1.1138 1.6206 1.7042 1.8517 3.6761 4.9807 1.2120 1.2288 2.6761 1.1662 1.0494 1.1554 3.1650 8.0619 8.7546 9.5341 1.0322 1.0597 1.0618 1.1025 1.1047 1.1016 1.1006 1.0915 1.0932 1.0645 0.0086 0.0066 0.0403 0.0465 0.0662 0.0310 0.2202 0.0908 0.2821 0.3714 0.5773 0.3528 0.7141 0.1535 0.9096 0.5248 0.9518 1.3978 0.6969 1.7482 1.0293 1.9953 1.6031 0.5917 0.6561 0.7120 3.4385 1.4454 1.2233 2.4825 4.4752 0.9219 0.9150 1.1831 1.3206 2.9552 1.1019 0.9461 1.4946 1.5855 1.7669 3.7634 5.8890 1.4599 1.5005 3.3404 1.4722 1.3280 1.4755 4.1774 12.1597 13.4750 14.9906 5.3745 5.5854 5.6969 5.9873 6.1162 6.1369 6.3675 6.3759 6.4892 7.7422 0.5319 1.7571 7.5261 0.0753 0.4599 0.0104 3.0638 0.1625 7.2951 3.5807 9.0439 8.0023 2.5201 139.9510 32.6393 7.3484 2.3119 8.3250 4.1032 4.6199 0.0411 1.5185 50.5792 0.0277 44.8873 16.4360 14.1166 6.1966 0.5541 47.1610 90.3873 0.1290 0.2688 17.1659 28.2062 52.7754 71.6868 0.0035 1.6151 231.6487 100.1461 217.2739 60.2892 1.3341 19.4201 10.6697 22.1598 15.8268 64.7873 118.7764 19.5759 314.1342 70.0364 56.1038 32.5574 16.1899 10.0019 38.9045 15.1917 19.8380 10.1000 3.9473 80.6372 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.30 -0.07 -0.13 -0.25 0.07 0.13 -0.25 0.13 0.04 0.14 -0.13 -0.04 0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.05 0.16 0.15 0.34 -0.16 -0.15 0.34 0.00 0.00 0.45 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.10 0.21 0.24 -0.10 -0.21 0.24 -0.32 0.09 -0.48 0.32 -0.09 -0.48 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.04 0.06 0.00 -0.04 0.06 0.00 0.00 0.02 0.00 0.00 0.34 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 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