Gaussian 09 GINC-KIMIK2065 CBGUSER 000292182 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.19889999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,9,12,16,6,5,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s2s4s6;s1s5;s5;s6;s6;s1s9;s10;s11;s13s14;s3s8;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10971.inp" -scrdir="/scratch/" chk=000292182.chk nprocshared=4 mem=3GB #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 000292182 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 13 13 14 14 15 16 8 12 7 16 5 7 17 8 9 7 10 11 16 12 18 13 19 14 20 21 15 22 15 23 24 25 1.7302 1.74 1.2131 1.2257 1.3996 1.4245 1.0487 1.3942 1.4528 1.4939 1.4029 1.4016 1.4445 1.3581 1.0907 1.3971 1.092 1.3975 1.0911 1.0799 1.399 1.0895 1.3992 1.0897 1.0902 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 4 4 8 7 7 10 2 2 4 1 1 5 5 5 12 6 6 13 6 6 14 1 1 9 10 10 15 11 11 15 13 13 14 3 3 8 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 7 17 17 8 9 9 10 11 11 4 6 6 5 16 16 12 18 18 13 19 19 14 20 20 9 21 21 15 22 22 15 23 23 14 24 24 8 25 25 93.2497 125.4457 115.0076 119.5429 121.677 125.2961 113.0269 117.9919 121.5783 120.4042 121.5463 124.748 113.6976 109.8169 122.9596 127.2228 112.6961 121.3636 125.9403 119.6692 119.8851 120.4443 119.5839 120.587 119.8273 111.2101 120.9979 127.792 120.0366 119.8833 120.0797 120.1294 119.8219 120.0487 120.1716 119.9234 119.9048 121.6489 120.64 117.7111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 7 7 17 17 5 5 17 17 4 4 9 9 4 4 8 8 10 10 11 11 7 7 11 11 7 7 10 10 1 1 5 5 5 5 18 18 6 6 19 19 6 6 20 20 10 10 22 22 11 11 23 23 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 8 8 12 12 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 9 21 8 9 8 9 2 6 2 6 1 16 1 16 12 18 12 18 2 4 2 4 13 19 13 19 14 20 14 20 3 25 3 25 1 21 1 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 0.1423 -179.5901 -0.0834 179.9398 179.1134 -0.8303 -1.6003 178.456 2.0391 -178.9492 -177.2175 1.7942 179.8842 -0.3978 -0.1658 179.5523 -179.9438 0.0342 0.1083 -179.9137 46.0659 -132.9091 -132.0979 48.9271 -179.0374 0.5468 -0.8511 178.7331 178.7164 -0.7887 0.5964 -178.9087 179.31 -0.5993 -0.3738 179.7169 0.0022 179.9771 -179.9747 0.0002 0.4908 -179.7425 -179.091 0.6757 0.0179 179.9655 179.5268 -0.5256 0.1188 179.9676 -179.6474 0.2013 -0.3752 179.776 179.6773 -0.1715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6239 LenP2D= 20694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.91D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.01270 0.01472 0.01514 0.01597 0.01621 0.01733 0.01784 0.01924 0.01975 0.02017 0.02074 0.02088 0.02102 0.02106 0.02109 0.02112 0.02116 0.02283 0.04726 0.05021 0.07689 0.13481 0.15007 0.15981 0.16000 0.16000 0.16005 0.16027 0.16060 0.16207 0.21606 0.21999 0.22194 0.22707 0.22958 0.23262 0.23360 0.23876 0.25309 0.27149 0.28591 0.30443 0.31443 0.33535 0.33758 0.34610 0.34702 0.34793 0.34824 0.34857 0.34895 0.36062 0.36957 0.38908 0.40103 0.41225 0.41623 0.41820 0.44942 0.45249 0.45692 0.45910 0.47193 0.49315 0.53098 0.66899 0.82027 0.96032 RFO step: Lambda=-4.54985417D-07. 1 2 0.00124706 0.00000068 0.00000087 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.42829 3.37764 2.39968 2.43371 2.63190 2.65203 1.96409 2.68790 2.72637 2.84203 2.68345 2.68755 2.71773 2.61886 2.05834 2.66172 2.06901 2.66720 2.07182 2.05806 2.67448 2.06981 2.67259 2.06963 2.07045 2.10011 1.56286 2.21169 1.95598 2.11551 2.07935 2.22500 1.97884 2.03556 2.16692 2.08070 2.13059 2.13422 2.01838 1.93483 2.15230 2.19606 1.96272 2.13964 2.18083 2.10445 2.05793 2.12080 2.09537 2.12945 2.05837 1.98553 2.06969 2.22796 2.09445 2.09262 2.09611 2.10069 2.08690 2.09559 2.09072 2.09756 2.09490 2.13880 2.09002 2.05436 0.00031 -3.13840 -0.00043 -3.14125 3.13842 -0.00220 -0.00082 -3.14144 0.00637 -3.13584 -3.13777 0.00321 -3.14089 -0.00226 -0.00013 3.13849 3.14048 -0.00047 -0.00019 -3.14114 0.00877 -3.13221 -3.13037 0.01184 -3.14024 0.00055 -0.00098 3.13981 3.13979 -0.00003 0.00072 -3.13910 3.14123 -0.00082 0.00296 -3.13909 0.00043 3.14117 3.14137 -0.00108 0.00054 -3.14129 -3.14022 0.00114 -0.00002 -3.14103 3.13987 -0.00113 0.00017 -3.14157 -3.14119 0.00025 -0.00043 3.14131 3.14057 -0.00087 0.00011 -0.00003 0.00004 -0.00009 -0.00002 -0.00009 0.00010 -0.00005 -0.00008 -0.00004 -0.00006 0.00006 0.00005 -0.00006 0.00001 0.00010 -0.00003 -0.00002 0.00000 -0.00005 -0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00009 -0.00003 -0.00007 0.00001 0.00006 0.00016 -0.00017 0.00000 0.00005 -0.00005 0.00001 -0.00009 0.00011 -0.00003 -0.00002 -0.00013 0.00015 0.00004 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00008 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00015 0.00004 0.00004 0.00002 0.00004 -0.00009 0.00003 -0.00004 -0.00017 0.00003 -0.00005 0.00005 -0.00012 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 -0.00016 -0.00002 0.00009 -0.00007 0.00009 -0.00005 -0.00003 0.00002 0.00002 -0.00004 -0.00022 0.00003 0.00018 0.00009 -0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00010 -0.00013 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00013 0.00000 0.00014 0.00014 0.00012 -0.00008 -0.00002 -0.00017 0.00002 -0.00035 -0.00016 -0.00022 0.00017 -0.00002 0.00037 0.00000 0.00002 -0.00017 -0.00015 -0.00007 -0.00021 0.00011 -0.00003 0.00053 0.00014 0.00010 -0.00029 -0.00011 -0.00019 0.00030 0.00022 0.00018 0.00012 -0.00027 -0.00032 -0.00030 0.00007 -0.00033 0.00004 0.00000 -0.00007 0.00014 0.00008 -0.00016 -0.00006 -0.00007 0.00002 0.00009 0.00003 0.00014 0.00009 -0.00003 0.00009 -0.00012 0.00000 0.00006 -0.00006 0.00012 0.00000 0.00028 -0.00003 0.00003 -0.00013 -0.00003 -0.00009 0.00010 -0.00020 -0.00003 -0.00021 -0.00015 0.00007 0.00017 -0.00010 0.00001 0.00019 -0.00006 -0.00004 0.00002 -0.00008 -0.00007 -0.00001 0.00010 -0.00002 -0.00001 -0.00017 0.00007 0.00012 -0.00015 0.00003 0.00025 -0.00030 0.00006 0.00033 -0.00045 0.00013 0.00017 0.00030 -0.00047 -0.00013 -0.00034 0.00047 0.00015 0.00008 -0.00023 -0.00013 0.00023 -0.00010 0.00000 -0.00037 0.00036 -0.00014 -0.00017 0.00030 0.00004 0.00001 -0.00005 -0.00008 0.00007 0.00000 0.00004 -0.00008 0.00004 0.00020 -0.00030 0.00009 0.00000 -0.00023 0.00003 0.00003 0.00088 0.00086 0.00012 0.00011 -0.00143 -0.00082 -0.00061 0.00000 -0.00005 0.00019 -0.00003 0.00021 0.00007 -0.00038 0.00005 -0.00039 -0.00073 -0.00134 -0.00111 -0.00172 -0.00016 0.00016 0.00020 0.00052 0.00012 -0.00035 -0.00027 -0.00074 -0.00086 -0.00002 -0.00113 -0.00029 -0.00005 -0.00005 0.00041 0.00041 -0.00003 0.00004 -0.00036 -0.00029 0.00017 -0.00010 0.00062 0.00035 -0.00008 -0.00010 -0.00014 -0.00017 0.00000 0.00003 0.00028 0.00030 0.00043 0.00002 0.00008 -0.00011 0.00001 -0.00018 0.00013 -0.00024 -0.00020 -0.00018 -0.00019 0.00012 0.00005 -0.00012 0.00001 0.00021 -0.00010 -0.00005 -0.00001 -0.00013 -0.00010 -0.00003 0.00008 -0.00003 -0.00001 -0.00023 -0.00010 0.00010 -0.00005 -0.00004 0.00033 -0.00035 0.00002 0.00035 -0.00044 0.00009 -0.00005 0.00033 -0.00028 -0.00004 -0.00038 0.00042 0.00016 0.00011 -0.00027 -0.00013 0.00024 -0.00011 0.00003 -0.00040 0.00037 -0.00004 -0.00029 0.00033 0.00006 0.00002 -0.00009 -0.00009 0.00010 -0.00001 0.00003 -0.00009 0.00006 0.00007 -0.00030 0.00023 0.00014 -0.00012 -0.00005 0.00001 0.00072 0.00089 -0.00023 -0.00006 -0.00165 -0.00065 -0.00063 0.00037 -0.00005 0.00021 -0.00020 0.00006 0.00000 -0.00059 0.00016 -0.00042 -0.00020 -0.00120 -0.00101 -0.00202 -0.00027 -0.00003 0.00050 0.00074 0.00029 -0.00023 -0.00054 -0.00106 -0.00117 0.00005 -0.00146 -0.00025 -0.00005 -0.00011 0.00055 0.00049 -0.00019 -0.00002 -0.00043 -0.00027 0.00026 -0.00007 0.00076 0.00043 -0.00010 -0.00001 -0.00026 -0.00017 0.00006 -0.00003 0.00039 0.00031 3.42872 3.37766 2.39976 2.43359 2.63191 2.65185 1.96422 2.68765 2.72617 2.84185 2.68325 2.68767 2.71778 2.61874 2.05835 2.66193 2.06891 2.66715 2.07182 2.05793 2.67438 2.06978 2.67267 2.06960 2.07043 2.09988 1.56276 2.21179 1.95593 2.11546 2.07969 2.22464 1.97886 2.03591 2.16648 2.08079 2.13054 2.13455 2.01810 1.93479 2.15191 2.19648 1.96288 2.13975 2.18056 2.10432 2.05817 2.12069 2.09540 2.12905 2.05874 1.98549 2.06940 2.22830 2.09451 2.09265 2.09603 2.10060 2.08700 2.09558 2.09075 2.09747 2.09496 2.13887 2.08973 2.05459 0.00045 -3.13852 -0.00048 -3.14124 3.13914 -0.00131 -0.00105 -3.14150 0.00472 -3.13649 -3.13840 0.00358 -3.14094 -0.00205 -0.00033 3.13855 3.14048 -0.00106 -0.00002 -3.14157 0.00857 -3.13341 -3.13138 0.00983 -3.14051 0.00051 -0.00048 3.14055 3.14009 -0.00026 0.00018 -3.14017 3.14006 -0.00077 0.00150 -3.13934 0.00038 3.14106 -3.14126 -0.00059 0.00035 -3.14131 -3.14065 0.00087 0.00024 -3.14110 3.14064 -0.00070 0.00007 -3.14158 -3.14145 0.00008 -0.00037 3.14129 3.14097 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000046 0.005847 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.979095e-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 1 1 2 3 4 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 13 13 14 14 15 16 8 12 7 16 5 7 17 8 9 7 10 11 16 12 18 13 19 14 20 21 15 22 15 23 24 25 1.8142 1.7874 1.2699 1.2879 1.3927 1.4034 1.0394 1.4224 1.4427 1.5039 1.42 1.4222 1.4382 1.3858 1.0892 1.4085 1.0949 1.4114 1.0964 1.0891 1.4153 1.0953 1.4143 1.0952 1.0956 1.1113 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 7 4 4 8 7 7 10 2 2 4 1 1 5 5 5 12 6 6 13 6 6 14 1 1 9 10 10 15 11 11 15 13 13 14 3 3 8 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 7 17 17 8 9 9 10 11 11 4 6 6 5 16 16 12 18 18 13 19 19 14 20 20 9 21 21 15 22 22 15 23 23 14 24 24 8 25 25 89.5452 126.7207 112.0696 121.2095 119.1381 127.4828 113.379 116.6293 124.1554 119.2152 122.0738 122.2817 115.6445 110.8576 123.3174 125.8247 112.4557 122.5921 124.9522 120.576 117.9108 121.5132 120.0556 122.0084 117.9359 113.7625 118.5846 127.6529 120.0031 119.8985 120.0984 120.3606 119.5707 120.0687 119.7894 120.1815 120.0291 122.5444 119.7495 117.7062 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 12 12 8 8 7 7 17 17 5 5 17 17 4 4 9 9 4 4 8 8 10 10 11 11 7 7 11 11 7 7 10 10 1 1 5 5 5 5 18 18 6 6 19 19 6 6 20 20 10 10 22 22 11 11 23 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 8 8 12 12 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 9 21 8 9 8 9 2 6 2 6 1 16 1 16 12 18 12 18 2 4 2 4 13 19 13 19 14 20 14 20 3 25 3 25 1 21 1 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 0.0175 -179.8174 -0.0244 -179.9803 179.8184 -0.1262 -0.0468 -179.9914 0.3651 -179.6702 -179.781 0.1837 -179.9596 -0.1298 -0.0075 179.8223 179.9364 -0.0269 -0.0109 -179.9742 0.5024 -179.4623 -179.3568 0.6785 -179.9226 0.0312 -0.0562 179.8977 179.8969 -0.0016 0.0412 -179.8574 179.9793 -0.0469 0.1695 -179.8566 0.0249 179.9759 -180.0128 -0.0619 0.0309 -179.9825 -179.9213 0.0653 -0.0012 -179.9676 179.9015 -0.065 0.0098 -179.9988 -179.9768 0.0146 -0.0246 179.984 179.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,16,6,5,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s2s4s6;s1s5;s5;s6;s6;s1s9;s10;s11;s13s14;s3s8;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.206731 0.000000 3.924239 5.092390 0.000000 3.914199 2.304084 2.788374 0.000000 2.563736 2.873061 2.931733 1.399636 0.000000 6.342072 2.401882 4.508767 2.443629 3.786348 0.000000 5.059447 1.213078 4.108155 1.424470 2.510091 1.493884 0.000000 1.730170 4.262261 2.333840 2.439698 1.394177 4.869457 3.775806 0.000000 2.565541 2.811926 4.349030 2.533669 1.452816 4.539723 3.065322 2.374656 0.000000 7.389871 2.983518 5.636780 3.586164 4.852701 1.402852 2.483325 5.982506 5.437494 0.000000 6.768924 3.540795 4.312367 2.987068 4.337517 1.401609 2.527673 5.176860 5.309095 2.433665 0.000000 1.739991 4.155459 4.824779 3.673805 2.340476 5.853221 4.398977 2.522374 1.358131 6.769560 6.537545 0.000000 8.631731 4.337062 6.428785 4.757617 6.097083 2.420740 3.772363 7.131286 6.788004 1.397054 2.803793 8.114252 0.000000 8.109642 4.735204 5.312812 4.326327 5.697866 2.418986 3.801074 6.474243 6.686133 2.801553 1.397482 7.922866 2.425411 0.000000 8.948103 5.055593 6.288526 5.054928 6.451349 2.791781 4.284999 7.341964 7.323329 2.421940 2.423541 8.619558 1.399046 1.399161 0.000000 2.792721 5.196585 1.225703 3.003236 2.542952 5.167714 4.426278 1.444463 3.772358 6.309584 5.169833 3.941318 7.265760 6.307277 7.263929 0.000000 4.270060 3.228386 1.998888 1.048737 2.073611 2.582713 2.145267 2.586069 3.428963 3.754835 2.726599 4.409918 4.710903 3.945141 4.787007 2.594966 0.000000 3.630579 2.161321 5.140000 2.837043 2.224771 4.306535 2.826239 3.389238 1.090661 5.039374 5.243677 2.184694 6.418923 6.579528 7.080630 4.725274 3.860937 0.000000 7.380164 2.795821 6.118353 3.847773 4.928104 2.164963 2.674174 6.134519 5.276975 1.092005 3.420854 6.587501 2.165703 3.893454 3.414597 6.639577 4.216583 4.752375 0.000000 6.245446 3.790284 3.752716 2.808054 3.997976 2.170551 2.759352 4.666328 5.053295 3.424957 1.091081 6.170838 3.894825 2.158752 3.410848 4.574792 2.448601 5.143723 4.324698 0.000000 2.475700 4.800120 5.892505 4.671064 3.386874 6.723952 5.239263 3.573645 2.192749 7.563136 7.474456 1.079882 8.935232 8.860788 9.511904 4.966216 5.460329 2.660200 7.283159 7.132389 0.000000 9.483121 5.049724 7.377519 5.676379 6.969399 3.408902 4.640055 8.029421 7.569249 2.157676 3.893311 8.893168 1.089521 3.412685 2.161561 8.196873 5.673238 7.126677 2.493239 4.984330 9.665687 0.000000 8.625393 5.650467 5.579708 5.025931 6.340867 3.407066 4.682009 6.970187 7.406825 3.891228 2.157537 8.581415 3.412608 1.089682 2.161467 6.637951 4.517030 7.383061 4.983109 2.482092 9.543630 4.312228 0.000000 9.992169 6.125835 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10.184763 6.160822 7.107847 6.227368 7.618383 3.934194 5.435672 8.452979 8.526614 3.438971 3.442990 9.837137 2.182322 2.179788 1.095634 8.218317 5.971718 8.320661 4.358420 4.326384 10.750093 2.515367 2.511312 0.000000 2.998921 6.271364 2.077026 4.047797 3.512417 6.174908 5.447760 2.188504 4.576396 7.581926 5.828178 4.461032 8.514237 7.001215 8.264462 1.111332 3.540671 5.604392 8.038146 4.852815 5.402040 9.575489 7.070202 9.178023 0.000000 1.1673488 0.2422085 0.2005910 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6209 LenP2D= 20593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.32D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1064.64826581642 -1064.49754890113 0.150716915299 -1064.87259416428 -0.375045263158 -1064.91294622069 -0.040352056403 -1064.98085790683 -0.067911686143 -1064.98993191979 -0.009074012956 -1064.99096769823 -0.001035778449 -1064.99106323367 -0.000095535437 -1064.99109514478 -0.000031911104 -1064.99109728909 -0.000002144317 -1064.99116130474 -0.000064015644 -1064.99116135200 -0.000000047268 -1064.99116138323 -0.000000031228 -1064.99116150969 -0.000000126461 -1064.99116152031 -0.000000010616 -1064.99116152094 -0.000000000638 -1064.99116152096 -0.000000000017 -1064.99116152097 -0.000000000006 -1064.99116152098 -0.000000000017 -1064.99116152 19 1.061674476541e+03 -4.681081502977e+03 1.464512830817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85502891e-02 -8.68289160e-02 -4.28258760e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.057381869 -0.009407191 -0.003420391 0.006631990 0.074485361 0.010999611 -0.068334084 -0.031663816 -0.004274561 -0.008953210 -0.010788869 -0.000234988 -0.020285681 0.015904654 0.004681263 0.009070407 0.004861287 -0.001343449 0.003878557 -0.070920668 -0.012325857 -0.010025773 -0.012243217 -0.002805440 -0.033890948 0.002484666 0.001231827 -0.000773919 0.009037693 -0.003243788 0.006237548 -0.006605545 0.003142572 0.009785209 0.006857908 0.001198495 -0.006221884 0.005991023 -0.005897110 -0.002657949 -0.009063857 0.005353492 -0.010645551 -0.005061999 -0.000178932 0.050574889 0.029022033 0.004275977 0.004953986 0.010860783 0.002326055 0.002359935 -0.000807434 -0.000284241 0.001466873 0.001689275 -0.000374456 0.002504730 -0.001213413 0.001853417 0.004776703 0.002832718 0.000483115 -0.002740438 0.001656857 -0.002322442 -0.001017568 -0.003013597 0.002118851 -0.003433325 -0.001421598 -0.000091224 0.009357633 -0.003473054 -0.000867797 0.074485361 0.018923863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.01151830426 -1065.01153980375 -0.000021499489 -1065.01153899396 0.000000809785 -1065.01154010097 -0.000001107005 -1065.01154015812 -0.000000057149 -1065.01154017974 -0.000000021619 -1065.01154018114 -0.000000001402 -1065.01154018129 -0.000000000154 -1065.01154018133 -0.000000000042 -1065.01154018134 -0.000000000005 -1065.01154018 10 1.060753079107e+03 -4.658337659045e+03 1.453682903640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V V V V V V V V V -88.142456 -18.771654 -18.752089 -14.052133 -10.021196 -9.998802 -9.987176 -9.960920 -9.953715 -9.932849 -9.931321 -9.924937 -9.922532 -9.920334 -9.918777 -9.916977 -7.743862 -5.765774 -5.761134 -5.755233 -0.966829 -0.955859 -0.881283 -0.822820 -0.790824 -0.714647 -0.704672 -0.689489 -0.684533 -0.616177 -0.587691 -0.566482 -0.559195 -0.533307 -0.508127 -0.487106 -0.466456 -0.440343 -0.424042 -0.418183 -0.410532 -0.408328 -0.396088 -0.391875 -0.384988 -0.373250 -0.366793 -0.356527 -0.339533 -0.335572 -0.329485 -0.324534 -0.311961 -0.291275 -0.243985 -0.241516 -0.238121 -0.232064 -0.217855 -0.213925 -0.120389 -0.081040 -0.049960 -0.036037 -0.025712 -0.002005 0.025972 0.045232 0.076881 0.099573 0.102088 0.110713 0.117082 0.123680 0.128007 0.141540 0.150236 0.158993 0.167675 0.185574 0.199429 0.202504 0.223926 0.234414 0.236282 0.238898 0.244684 0.264825 0.266062 0.270894 0.277050 0.278370 0.281147 0.292467 0.301310 0.321686 0.325391 0.335913 0.338791 0.343866 0.354344 0.357981 0.371811 0.372407 0.378872 0.379110 0.381617 0.391159 0.396821 0.404199 0.412871 0.416895 0.423820 0.446075 0.448589 0.461674 0.465387 0.482091 0.488434 0.506090 0.526585 0.528839 0.557741 0.565639 0.585777 0.595930 0.600680 0.612379 0.616270 0.623355 0.652318 0.675663 0.695354 0.703435 0.715674 0.729752 0.773813 0.780239 0.823587 0.848992 0.858384 0.879728 0.900205 0.925038 0.928820 0.937534 0.948312 0.976421 1.000274 1.013663 1.039444 1.055310 1.106725 1.118518 1.131966 1.157710 1.173525 1.196869 1.263492 1.304456 1.342794 1.378145 1.422139 1.479113 1.700185 1.704293 5.064142 5.090371 5.204807 7.411328 22.253497 22.339344 22.466800 22.493651 22.538506 22.544184 22.583323 22.643845 22.659787 22.670084 22.688396 22.765352 31.509317 41.515162 41.550491 191.671570 121.095953 29.117940 29.117223 22.043265 15.956894 15.956392 15.956237 15.954933 15.952603 15.953808 15.954569 15.954534 15.956046 15.955583 15.955625 15.954441 18.392247 17.454295 17.460188 17.470720 2.415577 2.608537 2.126752 1.818675 1.516567 1.774452 1.754573 1.660991 1.889309 1.857315 1.667778 1.461256 1.467851 1.561879 1.636644 1.224267 1.365177 1.466383 1.721273 1.479986 1.382600 1.198313 1.591123 1.729620 1.329069 1.292975 2.098709 1.821956 1.410590 1.984157 1.249917 1.501420 1.422647 1.710374 1.457287 1.288877 1.283163 2.321904 2.408326 1.804773 1.869569 1.714744 1.390196 1.697404 2.052510 1.861549 2.363833 1.893895 1.532577 1.328449 1.844234 1.432650 1.421732 1.205426 1.284804 1.305395 1.444620 2.179928 1.476625 1.634550 0.999945 1.431243 1.475453 1.542700 1.377509 1.257215 1.716725 1.283683 1.473036 1.506379 1.589775 1.290029 1.533692 1.326218 1.998613 1.331864 1.958434 2.066366 1.408273 1.701187 1.848766 1.874369 1.506577 1.541762 1.866962 1.734263 1.473917 1.958671 2.129091 2.039666 1.510178 2.322196 2.396301 2.389708 2.368955 2.588713 1.604606 2.227821 1.619457 2.862913 2.466622 2.374452 2.409634 2.267731 2.349724 2.213156 2.193599 3.264614 2.830508 2.475356 1.965631 2.423679 2.283366 2.696692 2.616145 2.735825 2.304085 2.651199 2.625579 2.750285 2.756262 2.954476 2.937204 2.904613 2.812360 2.765726 2.907336 2.905233 3.005877 2.835302 2.900043 2.996419 2.900753 2.875988 2.807876 2.768041 2.654107 2.688184 2.746049 2.832476 2.931129 3.006531 3.873008 2.951619 4.950857 5.092548 13.838141 13.892659 13.871875 29.789531 57.410621 57.408766 57.402882 57.407773 57.400975 57.405615 57.401110 57.398937 57.391273 57.396376 57.386537 57.380897 80.072348 105.845908 105.844328 495.278323 1.060753079107D+03 PT2041.600S 2018-04-10T07:55:51.000+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 S O O N C C C C C C C C C C C C H H H H H H H H H 0.323387 -0.205195 -0.223535 -0.467785 0.452315 0.282839 0.110466 -0.407532 -0.168930 -0.381439 -0.393549 -0.545073 -0.222103 -0.223684 -0.227087 -0.105630 0.381746 0.317730 0.261892 0.258952 0.281567 0.237295 0.237443 0.237076 0.188834 0.00000 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 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1.13253 0.85921 0.97050 0.88011 1.07058 1.28893 1.00577 0.23838 0.44355 0.39661 1.15913 0.83104 0.82437 0.76311 0.95748 1.04146 1.12597 0.10309 0.20041 0.45243 1.17441 0.81407 0.77016 0.28571 0.84422 0.93593 0.78820 -0.19229 -0.09936 0.17342 1.17435 0.81388 0.75162 0.48360 0.89502 0.91844 0.79263 -0.06742 -0.24008 0.23387 1.17454 0.81394 0.79151 0.25541 0.89711 0.85131 0.73607 0.10267 0.07233 0.16959 1.17429 0.81397 0.72953 0.68840 0.81253 0.92139 0.88864 0.01623 0.03055 0.32477 1.17436 0.81414 0.75856 0.48374 0.90592 0.93490 0.78618 -0.03821 0.13416 0.21724 1.17440 0.81401 0.75547 0.56236 0.91541 0.95821 0.73127 0.01563 0.18604 0.21725 1.17438 0.81400 0.75191 0.57667 0.93939 0.92032 0.75031 0.10866 0.05286 0.23651 1.17447 0.81407 0.75853 0.68499 0.93677 0.86107 0.78485 0.09976 0.10843 0.29435 1.17441 0.81414 0.75535 0.53222 0.93396 0.92113 0.75188 0.08016 0.02205 0.24266 1.17441 0.81411 0.75484 0.53203 0.91024 0.94132 0.75379 -0.01773 0.14838 0.23968 1.17445 0.81414 0.75963 0.52711 0.93973 0.91567 0.73812 0.13220 -0.01209 0.23583 1.17457 0.81399 0.78653 0.45520 0.88248 0.93448 0.68827 0.06603 0.12651 0.16685 0.46614 0.15671 0.49954 0.18134 0.50943 0.21525 0.51623 0.24282 0.50608 0.22049 0.51533 0.25091 0.51509 0.25025 0.51521 0.25032 0.51224 0.29560 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 S O O N C C C C C C C C C C C C H H H H H H H H H 0.285864 -0.264985 -0.286167 -0.458505 0.505529 0.244100 0.135522 -0.400288 -0.170977 -0.330050 -0.325017 -0.517278 -0.227965 -0.251085 -0.224801 -0.094914 0.377146 0.319119 0.275323 0.240952 0.273423 0.233762 0.234661 0.234468 0.192165 0.00000 1.87316672e-01 -4.24636567e-02 1.52634033e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4761 -0.1079 0.0388 0.4897 -74.4131 -100.6880 -104.6308 5.7981 0.1096 -0.3187 18.8308 -7.4440 -11.3868 5.7981 0.1096 -0.3187 -119.2668 9.0840 -2.7176 -22.3932 11.6525 -2.3956 -27.5451 -0.8737 -1.5304 0.2139 -4977.7752 -1206.1135 -124.1575 35.6833 -37.0022 3.0011 45.1607 -48.7635 47.7445 -927.5914 -1043.6157 -228.6128 -8.6225 -18.5197 -30.8089 0 -1065.0115402 6.104E-9 7.158E-5 14.0002678,-5.5344546,-8.4658132,4.3107399,0.0815023,-0.2369632 C01 [X(C12H9N1O2S1)] 0.1873167 -0.0424637 0.0152634 @ 0.000130050 0.000038219 -0.000011017 0.000085745 0.000031440 0.000042475 0.000106778 -0.000010370 0.000061003 -0.000093682 0.000240708 0.000061719 0.000114278 -0.000077570 -0.000045769 0.000005391 0.000108956 0.000073460 -0.000047541 -0.000078975 -0.000104644 -0.000241757 0.000099092 0.000034669 -0.000015274 -0.000115503 0.000057706 0.000157650 0.000031747 -0.000006619 -0.000048423 -0.000095957 0.000002757 -0.000079124 0.000078268 -0.000008918 -0.000094517 -0.000071996 0.000012869 0.000056003 -0.000035266 0.000018325 -0.000027215 0.000058461 -0.000019227 0.000077154 -0.000074525 -0.000098147 0.000010411 -0.000101869 -0.000027747 0.000000251 0.000015003 -0.000023569 -0.000020503 -0.000031134 -0.000008656 0.000024540 0.000031183 -0.000026639 0.000004978 -0.000066974 0.000011917 0.000000119 -0.000012668 0.000007104 -0.000007748 0.000009357 -0.000012116 -0.000000207 0.000010170 0.000003187 -0.000097356 0.000020205 0.000005876 222.19889999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,16,6,5,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s2s4s6;s1s5;s5;s6;s6;s1s9;s10;s11;s13s14;s3s8;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292182 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,9,12,16,6,5,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s2s4s6;s1s5;s5;s6;s6;s1s9;s10;s11;s13s14;s3s8;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11624.inp" -scrdir="/scratch/" chk=000292182-Freq.chk nprocshared=4 mem=3GB #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 000292182 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000077 0.037748 0.011399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.8901423365 186 432 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,16,6,5,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s2s4s6;s1s5;s5;s6;s6;s1s9;s10;s11;s13s14;s3s8;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382759 0.000000 4.068098 5.055771 0.000000 4.002676 2.339809 2.721004 0.000000 2.674298 2.910734 2.964266 1.392741 0.000000 6.456558 2.431941 4.350222 2.461350 3.800843 0.000000 5.168235 1.269858 3.976676 1.403396 2.499315 1.503939 0.000000 1.814171 4.322902 2.391574 2.427351 1.422373 4.866468 3.762481 0.000000 2.666731 2.894782 4.379088 2.542968 1.442734 4.596097 3.109854 2.394416 0.000000 7.651677 2.825434 5.769277 3.738195 4.978107 1.420019 2.488518 6.165393 5.514709 0.000000 6.772216 3.734774 3.803065 2.911154 4.291353 1.422189 2.585761 5.017291 5.391452 2.451635 0.000000 1.787370 4.269873 4.885434 3.693626 2.351478 5.924364 4.461164 2.536618 1.385841 6.893352 6.602554 0.000000 8.902239 4.233947 6.564455 4.916478 6.234760 2.456672 3.799753 7.321496 6.881642 1.408522 2.830810 8.250994 0.000000 8.161022 4.886584 4.929062 4.321758 5.702702 2.454671 3.863089 6.386931 6.784191 2.822241 1.411419 8.011130 2.447856 0.000000 9.129599 5.091030 6.214854 5.153737 6.541684 2.838562 4.340240 7.419416 7.431673 2.445518 2.451558 8.745686 1.415272 1.414276 0.000000 2.868051 5.197064 1.287861 2.942720 2.546773 5.080410 4.339806 1.438158 3.774700 6.481556 4.818006 3.955050 7.446200 6.056463 7.267851 0.000000 4.271131 3.271990 1.847339 1.039350 2.026760 2.634536 2.135742 2.491526 3.394976 4.042572 2.530167 4.365232 5.011158 3.896166 4.955758 2.447404 0.000000 3.721169 2.283574 5.169901 2.883069 2.227296 4.420266 2.930834 3.416313 1.089226 5.087346 5.454170 2.199209 6.492034 6.783546 7.230585 4.733193 3.879950 0.000000 7.695821 2.439373 6.383143 4.025261 5.074567 2.161190 2.633722 6.390103 5.320233 1.094874 3.431942 6.702084 2.189711 3.916781 3.448110 6.926817 4.565625 4.697580 0.000000 6.138030 4.125887 2.789292 2.630879 3.887735 2.208520 2.865033 4.332328 5.169436 3.460557 1.096361 6.238845 3.926580 2.154993 3.429338 3.902577 1.899160 5.450713 4.355341 0.000000 2.498700 4.931133 5.964893 4.702985 3.404722 6.817583 5.324022 3.596946 2.225000 7.675978 7.593964 1.089079 9.062728 8.994769 9.654833 4.992092 5.429442 2.675316 7.363462 7.286830 0.000000 9.820844 4.873580 7.646252 5.876710 7.146578 3.447227 4.661328 8.300114 7.662540 2.172927 3.926102 9.046024 1.095294 3.441579 2.181148 8.497601 6.053497 7.157066 2.526823 5.021838 9.791459 0.000000 8.601260 5.858825 5.007433 4.977512 6.307992 3.444651 4.752898 6.792154 7.506597 3.917442 2.171925 8.654569 3.441450 1.095202 2.179857 6.234910 4.359109 7.622245 5.011938 2.465576 9.679524 4.348480 0.000000 10.184763 6.160822 7.107847 6.227368 7.618383 3.934194 5.435672 8.452979 8.526613 3.438971 3.442990 9.837137 2.182321 2.179788 1.095633 8.218317 5.971718 8.320660 4.358420 4.326384 10.750093 2.515367 2.511312 0.000000 2.998921 6.271364 2.077026 4.047797 3.512417 6.174909 5.447760 2.188505 4.576396 7.581926 5.828178 4.461032 8.514238 7.001215 8.264463 1.111333 3.540672 5.604393 8.038146 4.852815 5.402040 9.575489 7.070201 9.178023 0.000000 C12H9NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,16,6,5,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s2s4s6;s1s5;s5;s6;s6;s1s9;s10;s11;s13s14;s3s8;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1673489 0.2422085 0.2005910 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= 7021 NPrTT= 35873 LenC2= 6209 LenP2D= 20593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.32D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1064.66849855217 -1063.89306427256 0.775434279611 -1064.52076381704 -0.627699544480 -1064.84992403551 -0.329160218464 -1064.96527532001 -0.115351284507 -1064.99736053551 -0.032085215497 -1065.00961185833 -0.012251322823 -1065.01120096718 -0.001589108844 -1065.01138596276 -0.000184995577 -1065.01141084609 -0.000024883333 -1065.01141366186 -0.000002815771 -1065.01155973480 -0.000146072940 -1065.01155942317 0.000000311628 -1065.01155978786 -0.000000364684 -1065.01155989738 -0.000000109524 -1065.01155994392 -0.000000046542 -1065.01155994577 -0.000000001849 -1065.01155994588 -0.000000000114 -1065.01155994587 0.000000000015 -1065.01155994590 -0.000000000030 -1065.01155995 20 1.060752954715e+03 -4.658337334514e+03 1.453682677516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 7.11D+02 1.66D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 2.65D+02 3.28D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.58D+00 1.66D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.89D-03 9.84D-03. 66 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 8.20D-07 7.68D-05. 15 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 7.73D-11 1.54D-06. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 9.55D-15 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.740 1.915 181.097 -0.159 0.102 58.985 502.704 -0.134 482.937 -0.526 0.105 86.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180.700S 2018-04-10T08:00:54.000+02:00 -88.14246 -18.77165 -18.75209 -14.05214 -10.02120 -9.99880 -9.98718 -9.96092 -9.95372 -9.93286 -9.93132 -9.92494 -9.92254 -9.92034 -9.91878 -9.91698 -7.74387 -5.76578 -5.76114 -5.75524 -0.96683 -0.95586 -0.88128 -0.82282 -0.79083 -0.71465 -0.70467 -0.68949 -0.68453 -0.61618 -0.58769 -0.56648 -0.55920 -0.53331 -0.50813 -0.48711 -0.46646 -0.44035 -0.42404 -0.41818 -0.41053 -0.40833 -0.39609 -0.39188 -0.38499 -0.37325 -0.36679 -0.35653 -0.33954 -0.33557 -0.32949 -0.32454 -0.31196 -0.29128 -0.24399 -0.24152 -0.23812 -0.23206 -0.21785 -0.21393 -0.12039 -0.08104 -0.04997 -0.03604 -0.02572 -0.00201 0.02597 0.04523 0.07688 0.09956 0.10208 0.11071 0.11708 0.12368 0.12800 0.14154 0.15024 0.15899 0.16768 0.18556 0.19942 0.20249 0.22392 0.23440 0.23628 0.23887 0.24468 0.26478 0.26605 0.27089 0.27703 0.27836 0.28115 0.29245 0.30132 0.32168 0.32538 0.33590 0.33879 0.34385 0.35434 0.35797 0.37180 0.37239 0.37885 0.37909 0.38162 0.39114 0.39683 0.40418 0.41286 0.41688 0.42381 0.44608 0.44859 0.46167 0.46540 0.48208 0.48844 0.50609 0.52658 0.52885 0.55773 0.56564 0.58579 0.59594 0.60067 0.61238 0.61627 0.62333 0.65241 0.67566 0.69536 0.70343 0.71569 0.72976 0.77383 0.78021 0.82358 0.84899 0.85836 0.87972 0.90020 0.92504 0.92882 0.93749 0.94832 0.97635 1.00029 1.01366 1.03944 1.05531 1.10669 1.11846 1.13194 1.15770 1.17352 1.19687 1.26348 1.30443 1.34277 1.37814 1.42212 1.47913 1.70018 1.70430 5.06414 5.09036 5.20480 7.41133 22.25349 22.33934 22.46680 22.49365 22.53851 22.54418 22.58332 22.64384 22.65978 22.67008 22.68839 22.76535 31.50931 41.51516 41.55049 191.67156 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 S O O N C C C C C C C C C C C C H H H H H H H H H 0.285859 -0.264991 -0.286165 -0.458548 0.505620 0.244044 0.135518 -0.400312 -0.171011 -0.329978 -0.325050 -0.517284 -0.227976 -0.251109 -0.224776 -0.094960 0.377153 0.319138 0.275325 0.240984 0.273424 0.233775 0.234682 0.234457 0.192179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C C C C C C C C 0.285859 -0.264991 -0.286165 -0.081395 0.505620 0.244044 0.135518 -0.400312 0.148128 -0.054653 -0.084067 -0.243860 0.005799 -0.016427 0.009681 0.097219 0.00000 -1.86636793e-01 4.70684948e-02 7.93607057e-03 2.72740043e+02 1.91453212e+00 1.81096755e+02 -1.59416214e-01 1.02012799e-01 5.89848518e+01 -6.6469 0.0009 0.0015 0.0016 2.9269 9.9384 27.5678 42.9034 76.4528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5236 42.8939 76.4374 95.7817 151.0939 174.9449 196.1925 214.5175 248.0168 296.1026 333.6311 346.4741 398.6670 413.1672 448.8412 456.5373 462.0845 554.9517 613.2399 633.9487 675.8789 688.1701 693.8242 699.0687 767.0736 767.9634 798.7194 799.0052 848.9948 869.9414 908.4882 931.3928 944.8607 951.8269 969.7115 988.4021 992.3774 1011.3218 1027.9792 1079.4537 1087.1630 1105.1662 1174.3253 1192.0244 1205.2465 1253.1613 1260.2169 1329.0209 1352.1937 1386.8977 1415.5367 1433.9944 1440.7181 1472.2911 1491.1940 1546.1295 1561.1798 1583.4470 1611.5862 1614.5889 2962.3761 3123.2249 3133.7488 3147.3089 3160.1779 3170.8569 3217.5628 3231.5375 3239.4133 4.1089 7.7496 6.5797 7.1122 6.2230 5.6238 7.3176 7.5740 3.6721 7.0279 3.9514 8.9388 2.7762 11.5979 4.0358 4.0378 7.7332 9.9834 6.4422 7.5295 3.0634 3.9844 6.6890 1.5310 1.4305 6.9685 2.7072 4.4653 1.2683 5.2467 1.2415 1.3126 1.5621 1.3997 6.3177 6.1625 1.3736 1.3367 2.3081 1.2962 1.5272 2.6065 1.0635 2.1243 1.2300 2.4326 2.1677 1.3612 1.5607 7.8902 3.8989 2.8529 4.2360 3.6629 2.7142 4.9125 6.6294 3.3061 5.8178 3.2065 1.0880 1.0886 1.0873 1.0919 1.0956 1.1009 1.0897 1.0811 1.1028 0.0018 0.0084 0.0226 0.0384 0.0837 0.1014 0.1660 0.2054 0.1331 0.3630 0.2591 0.6322 0.2600 1.1665 0.4790 0.4958 0.9729 1.8115 1.4274 1.7829 0.8245 1.1117 1.8972 0.4408 0.4959 2.4214 1.0176 1.6796 0.5386 2.3394 0.6037 0.6709 0.8217 0.7471 3.5002 3.5471 0.7970 0.8055 1.4370 0.8899 1.0635 1.8757 0.8641 1.7785 1.0527 2.2508 2.0284 1.4165 1.6813 8.9418 4.6030 3.4565 5.1805 4.6780 3.5560 6.9191 9.5199 4.8840 8.9026 4.9249 5.6253 6.2562 6.2912 6.3726 6.4467 6.5216 6.6467 6.6515 6.8186 0.2462 3.0105 3.0320 1.8829 0.4848 0.2075 11.6197 1.8650 3.1478 5.5047 12.0613 1.1696 0.0066 3.8620 5.9714 0.0770 5.3019 24.8807 0.6277 11.5349 9.7831 0.4384 16.2864 94.3744 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