Gaussian 09 GINC-KIMIK2023 CBGUSER 000273166 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,2,4,3,5,1/CRV:5.3,6.3/rA:17OCC3CC3CCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10860.inp" -scrdir="/scratch/" chk=000273166.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 000273166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 7 4 5 3 4 8 9 5 6 10 11 7 12 13 14 15 16 17 1.4743 1.4038 1.5135 1.5398 1.1035 1.1035 1.3505 1.4776 1.0989 1.0989 1.4747 1.0981 1.0999 1.0999 1.102 1.0982 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 8 2 2 5 1 1 1 2 2 10 1 1 3 3 3 3 12 12 13 5 5 5 15 15 16 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 4 8 9 8 9 9 5 6 6 2 10 11 10 11 11 3 7 7 12 13 14 13 14 14 15 16 17 16 17 17 107.6136 102.9853 111.3415 111.3432 112.2432 112.245 106.7831 109.5702 121.5004 128.9294 106.5486 104.9843 104.9853 114.1487 114.1486 111.0414 113.2823 112.2372 134.4805 112.306 111.1964 111.1783 107.2756 107.2776 107.356 110.9861 111.9831 110.9904 107.9977 106.672 107.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 4 8 8 9 9 3 3 3 8 8 8 9 9 9 2 2 6 6 2 2 2 5 5 5 1 1 1 3 3 3 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 10 11 3 7 5 6 5 6 5 6 1 10 11 1 10 11 1 10 11 1 7 1 7 12 13 14 12 13 14 15 16 17 15 16 17 -0.0156 -121.4376 121.4067 0.0081 179.996 -0.0125 179.9435 120.4631 -59.5808 -120.4911 59.465 0.0168 115.4091 -115.3767 -119.8386 -4.4463 124.768 119.875 -124.7327 4.4816 0.0033 -179.981 -179.9486 0.0671 179.4954 59.2718 -60.2911 -0.5578 -120.7814 119.6557 -58.0934 -178.8722 60.3497 121.891 1.1122 -119.6658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.92D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.01061 0.01096 0.01283 0.01411 0.02058 0.04157 0.04409 0.05476 0.05867 0.07219 0.07290 0.07398 0.07476 0.07992 0.09007 0.11586 0.11599 0.14360 0.16000 0.16000 0.16000 0.16011 0.16024 0.22588 0.23977 0.25009 0.26260 0.28747 0.30540 0.33295 0.33319 0.33460 0.33503 0.33693 0.33724 0.33773 0.33799 0.33872 0.33991 0.34815 0.34999 0.37527 0.42965 0.52604 RFO step: Lambda=-5.25264778D-06. 1 2 3 0.00212046 0.00000235 0.00000000 0.00000232 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.83312 2.69114 2.89339 2.94476 2.09470 2.09474 2.57581 2.84312 2.08589 2.08588 2.83069 2.08759 2.09641 2.09653 2.09011 2.08296 2.09036 1.86287 1.79959 1.94467 1.94452 1.95655 1.95653 1.86397 1.90752 2.12983 2.24584 1.86357 1.86841 1.86839 1.97486 1.97475 1.90720 1.99123 1.97825 2.31370 1.95475 1.94643 1.94693 1.87575 1.87551 1.85970 1.93140 1.93933 1.93260 1.89464 1.87003 1.89385 -0.00105 -2.12101 2.11877 0.00064 -3.13986 -0.00070 3.14058 2.10104 -1.04086 -2.10235 1.03894 0.00105 2.05208 -2.04989 -2.09254 -0.04151 2.13970 2.09446 -2.13769 0.04351 0.00006 3.14030 -3.14120 -0.00096 3.13446 1.03147 -1.04571 -0.00751 -2.11049 2.09552 -1.02106 -3.12726 1.04991 2.12188 0.01568 -2.09034 0.00068 0.00007 0.00018 -0.00061 -0.00017 -0.00017 -0.00054 -0.00012 -0.00010 -0.00009 0.00046 -0.00028 -0.00022 -0.00022 -0.00021 -0.00011 -0.00022 0.00016 0.00003 0.00006 0.00006 -0.00013 -0.00013 0.00011 0.00037 -0.00001 -0.00036 -0.00021 0.00011 0.00011 -0.00003 -0.00003 0.00007 -0.00034 0.00039 -0.00005 -0.00007 -0.00016 -0.00016 0.00014 0.00014 0.00013 -0.00006 -0.00021 -0.00010 0.00013 0.00012 0.00015 0.00000 0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 0.00011 0.00011 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00007 -0.00004 0.00006 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00016 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00010 -0.00002 0.00006 -0.00005 0.00011 -0.00018 -0.00018 0.00007 0.00007 0.00008 0.00012 0.00000 -0.00013 -0.00007 -0.00006 -0.00006 0.00009 0.00009 0.00004 -0.00002 -0.00020 -0.00003 0.00009 0.00009 0.00009 -0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00005 0.00005 0.00006 0.00001 -0.00010 0.00012 0.00007 -0.00005 0.00018 -0.00005 -0.00016 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00005 -0.00008 -0.00005 0.00000 -0.00008 -0.00005 0.00000 0.00215 0.00040 0.00048 -0.00180 -0.00048 -0.00049 -0.00118 -0.00025 -0.00024 -0.00022 0.00155 -0.00080 -0.00058 -0.00060 -0.00061 -0.00037 -0.00065 0.00040 -0.00003 0.00076 0.00078 -0.00158 -0.00160 0.00159 0.00127 0.00023 -0.00150 -0.00043 -0.00001 -0.00004 -0.00032 -0.00040 0.00117 -0.00121 0.00172 -0.00052 -0.00055 -0.00121 -0.00120 0.00125 0.00128 0.00066 -0.00043 -0.00198 -0.00071 0.00102 0.00118 0.00111 -0.00035 0.00026 -0.00107 0.00010 0.00010 -0.00039 0.00005 -0.00191 -0.00146 0.00113 0.00158 0.00044 -0.00003 0.00098 0.00036 -0.00011 0.00090 0.00055 0.00008 0.00109 0.00020 0.00020 -0.00029 -0.00028 0.00084 0.00047 0.00126 0.00138 0.00101 0.00180 -0.00259 -0.00226 -0.00185 -0.00259 -0.00227 -0.00186 0.00213 0.00047 0.00044 -0.00173 -0.00048 -0.00049 -0.00123 -0.00026 -0.00023 -0.00021 0.00159 -0.00080 -0.00057 -0.00059 -0.00061 -0.00039 -0.00065 0.00023 -0.00008 0.00074 0.00076 -0.00159 -0.00161 0.00169 0.00125 0.00030 -0.00155 -0.00032 -0.00019 -0.00022 -0.00024 -0.00033 0.00125 -0.00108 0.00172 -0.00064 -0.00061 -0.00128 -0.00127 0.00133 0.00136 0.00069 -0.00045 -0.00219 -0.00074 0.00111 0.00127 0.00119 -0.00036 0.00021 -0.00104 0.00011 0.00010 -0.00040 0.00006 -0.00197 -0.00151 0.00118 0.00164 0.00045 -0.00013 0.00111 0.00042 -0.00016 0.00108 0.00050 -0.00008 0.00116 0.00020 0.00021 -0.00030 -0.00029 0.00085 0.00046 0.00129 0.00141 0.00102 0.00184 -0.00267 -0.00231 -0.00185 -0.00268 -0.00231 -0.00186 2.83525 2.69161 2.89383 2.94302 2.09422 2.09425 2.57458 2.84287 2.08567 2.08567 2.83228 2.08680 2.09585 2.09594 2.08950 2.08258 2.08971 1.86310 1.79951 1.94540 1.94528 1.95495 1.95491 1.86566 1.90877 2.13012 2.24429 1.86324 1.86822 1.86817 1.97461 1.97442 1.90845 1.99015 1.97998 2.31306 1.95413 1.94515 1.94566 1.87709 1.87687 1.86039 1.93094 1.93715 1.93185 1.89575 1.87130 1.89505 -0.00141 -2.12080 2.11773 0.00075 -3.13976 -0.00110 3.14064 2.09907 -1.04237 -2.10117 1.04057 0.00150 2.05196 -2.04879 -2.09212 -0.04166 2.14078 2.09496 -2.13777 0.04467 0.00026 3.14051 -3.14150 -0.00125 3.13531 1.03193 -1.04442 -0.00610 -2.10947 2.09736 -1.02372 -3.12956 1.04806 2.11921 0.01337 -2.09220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000681 0.000180 0.007866 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.645950e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 7 4 5 3 4 8 9 5 6 10 11 7 12 13 14 15 16 17 1.4992 1.4241 1.5311 1.5583 1.1085 1.1085 1.3631 1.5045 1.1038 1.1038 1.4979 1.1047 1.1094 1.1094 1.106 1.1023 1.1062 -DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 4 3 3 3 4 4 8 2 2 5 1 1 1 2 2 10 1 1 3 3 3 3 12 12 13 5 5 5 15 15 16 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 4 8 9 8 9 9 5 6 6 2 10 11 10 11 11 3 7 7 12 13 14 13 14 14 15 16 17 16 17 17 106.7343 103.1091 111.4212 111.4128 112.102 112.1006 106.7975 109.2929 122.0301 128.677 106.7746 107.0521 107.051 113.1511 113.1449 109.2743 114.0891 113.3455 132.5654 111.9988 111.5221 111.5508 107.4728 107.4587 106.5528 110.6609 111.1156 110.7297 108.555 107.145 108.5098 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 5 5 4 4 4 4 8 8 9 9 3 3 3 8 8 8 9 9 9 2 2 6 6 2 2 2 5 5 5 1 1 1 3 3 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 4 4 4 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 2 10 11 3 7 5 6 5 6 5 6 1 10 11 1 10 11 1 10 11 1 7 1 7 12 13 14 12 13 14 15 16 17 15 16 -0.0602 -121.5247 121.3964 0.0368 -179.901 -0.0404 179.9421 120.3809 -59.6366 -120.4558 59.5267 0.0604 117.5758 -117.4503 -119.8937 -2.3782 122.5957 120.0037 -122.4809 2.4931 0.0037 179.9262 -179.9773 -0.0548 179.5911 59.0989 -59.9146 -0.43 -120.9222 120.0642 -58.5022 -179.1788 60.1555 121.5749 0.8983 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 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81 82 83 84 85 86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13236 0.85935 0.94836 0.89738 0.99360 1.11211 1.32193 0.20087 0.33126 0.48290 1.17425 0.81421 0.72769 0.62552 0.85408 0.90395 0.93095 0.06589 0.15873 0.24938 1.17426 0.81417 0.73973 0.36391 0.87716 0.88928 0.85578 -0.05826 -0.04051 0.23777 1.17441 0.81415 0.75016 0.60468 0.88452 0.73151 0.97433 0.10434 0.06263 0.21630 1.17447 0.81395 0.77327 0.30169 0.74859 0.95398 0.82673 -0.03300 -0.01847 0.20087 1.17417 0.81432 0.72462 0.70394 0.89615 0.92479 0.92566 0.16780 0.24130 0.22592 1.17414 0.81433 0.72653 0.69511 0.92093 0.89891 0.93668 0.20355 0.17313 0.22807 0.51421 0.26311 0.51418 0.26326 0.51908 0.25954 0.51908 0.25952 0.51303 0.26576 0.51188 0.26407 0.51184 0.26384 0.50731 0.25037 0.51079 0.26409 0.50743 0.25041 -0.5124 -1.3051 0.0451 1.4028 -40.7314 -42.4169 -43.1679 -3.7372 0.0550 0.1280 1.3740 -0.3115 -1.0625 -3.7372 0.0550 0.1280 12.5840 6.2090 4.1698 -2.2501 -0.7979 1.5387 5.8240 0.8901 1.5409 0.4075 -486.2765 -465.6475 -70.4560 -1.1647 4.8836 0.3835 5.6245 4.7600 4.2713 -170.6508 -92.5642 -81.6626 2.2572 2.5715 1.8227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,2,4,3,5,1/CRV:5.3,6.3/rA:17OCC3CC3CCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.454479 0.000000 2.338915 1.531115 0.000000 1.499222 1.558298 2.419688 0.000000 1.424088 2.362484 1.363061 2.346314 0.000000 3.800555 2.655441 1.504516 3.872667 2.585468 0.000000 2.441823 3.847232 2.619923 3.728441 1.497937 3.317294 0.000000 3.222326 1.108468 2.193791 2.226394 3.123648 2.972414 4.550985 0.000000 3.223090 1.108489 2.193700 2.226392 3.124059 2.971559 4.550825 1.779783 0.000000 2.106324 2.235887 3.182518 1.103807 3.076452 4.578983 4.361019 2.409739 3.001539 0.000000 2.106305 2.235807 3.181535 1.103802 3.075543 4.577551 4.359310 3.002056 2.409648 1.800313 0.000000 4.160560 3.584410 2.174652 4.580292 2.770438 1.104708 2.962034 3.962366 3.965052 5.293688 5.294593 0.000000 4.411786 2.965093 2.172306 4.298391 3.310893 1.109375 4.082685 2.855968 3.361766 4.794823 5.115147 1.785226 0.000000 4.409910 2.971106 2.172711 4.300597 3.306992 1.109437 4.074168 3.372627 2.861682 5.120182 4.794508 1.785115 1.778443 0.000000 2.716890 4.409848 3.326275 4.083339 2.153203 4.078643 1.106040 4.958325 5.265346 4.466955 4.807748 3.718105 4.649955 4.967579 0.000000 3.391735 4.270223 2.817193 4.502279 2.156018 2.972791 1.102256 4.890896 4.895930 5.168880 5.172178 2.287387 3.721346 3.718258 1.792817 0.000000 2.730333 4.407693 3.318723 4.090596 2.154168 4.062578 1.106173 5.264709 4.951846 4.820934 4.471444 3.702309 4.961505 4.619648 1.779967 1.792416 0.000000 3.2316112 2.9068719 1.5922308 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.05D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.259401947060 -309.312934533466 -0.053532586406 -309.409843268659 -0.096908735193 -309.410743590517 -0.000900321858 -309.421824949601 -0.011081359084 -309.422221502455 -0.000396552854 -309.422229504694 -0.000008002239 -309.422231010534 -0.000001505840 -309.422254837565 -0.000023827031 -309.422254943894 -0.000000106328 -309.422254921149 0.000000022744 -309.422254951823 -0.000000030674 -309.422254953109 -0.000000001286 -309.422254953142 -0.000000000033 -309.422254953145 -0.000000000003 -309.422254953 15 3.081758655809e+02 -1.337417742664e+03 4.116012207274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9351664. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01608080e-01 -5.13456705e-01 1.77387390e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005018105 0.016599591 -0.000601763 0.003131575 -0.007408353 0.000084877 -0.000682379 -0.000731522 0.000077997 0.007096174 0.002761265 -0.000284407 0.002809685 0.001013688 0.000129916 -0.009784207 -0.001661030 0.000318245 -0.011082319 0.009204004 0.000057645 0.000623518 -0.002141984 0.002278414 0.000512180 -0.002260657 -0.002193618 0.004708749 -0.004753837 0.000501985 0.004681000 -0.004780261 -0.000506461 -0.003210226 0.002756352 0.000011356 -0.001397479 -0.004593898 0.003930442 -0.001684856 -0.004768514 -0.003662525 0.001111589 0.001044419 0.002126205 -0.002722227 -0.001365155 0.000082448 0.000871116 0.001085892 -0.002350756 0.016599591 0.004359591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -309.425067901970 -309.425107891427 -0.000039989457 -309.425099246475 0.000008644952 -309.425109607709 -0.000010361234 -309.425149297734 -0.000039690025 -309.425149390532 -0.000000092798 -309.425149401355 -0.000000010823 -309.425149414213 -0.000000012858 -309.425149415922 -0.000000001708 -309.425149415972 -0.000000000050 -309.425149416003 -0.000000000031 -309.425149416005 -0.000000000002 -309.425149416 12 3.078373928558e+02 -1.329676930291e+03 4.079501242475e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9351081. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 -18.765736 -9.940675 -9.939351 -9.900761 -9.891086 -9.890442 -9.889927 -0.944478 -0.720470 -0.691429 -0.636402 -0.598399 -0.537191 -0.465609 -0.424066 -0.415057 -0.393449 -0.367844 -0.358862 -0.350052 -0.335541 -0.323988 -0.323536 -0.299217 -0.275391 -0.264893 -0.158408 0.013464 0.059353 0.082225 0.099473 0.113643 0.126244 0.130234 0.145341 0.156709 0.166032 0.169673 0.178320 0.199938 0.213177 0.226150 0.231087 0.241121 0.249376 0.262779 0.276258 0.286921 0.302014 0.304554 0.332008 0.351152 0.358103 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86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13242 0.85930 0.95170 0.90884 0.98342 1.09837 1.32128 0.21264 0.33703 0.48414 1.17429 0.81423 0.72655 0.63803 0.84584 0.89676 0.92741 0.07003 0.16021 0.24844 1.17432 0.81420 0.73925 0.38868 0.86602 0.88108 0.84845 -0.05505 -0.04940 0.24107 1.17445 0.81416 0.74816 0.61861 0.88174 0.71933 0.96964 0.10956 0.06246 0.20680 1.17452 0.81398 0.77154 0.33069 0.74011 0.94322 0.82122 -0.03077 -0.02241 0.20841 1.17421 0.81434 0.72298 0.71838 0.88459 0.91869 0.92033 0.16999 0.24052 0.22712 1.17417 0.81434 0.72576 0.70483 0.91252 0.89368 0.93396 0.19955 0.17373 0.22784 0.51219 0.26664 0.51216 0.26676 0.51677 0.26527 0.51678 0.26527 0.51052 0.26996 0.50813 0.26910 0.50809 0.26894 0.50593 0.25430 0.50929 0.26705 0.50594 0.25439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.289147 -0.501773 0.151392 -0.304927 0.249493 -0.791157 -0.760391 0.221175 0.221077 0.217958 0.217949 0.219520 0.222773 0.222966 0.239767 0.223651 0.239676 0.00000 -2.18955796e-01 -5.53489749e-01 1.84858197e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5565 -1.4068 0.0470 1.5136 -40.4470 -42.4075 -43.4263 -3.9371 0.0459 0.1268 1.6466 -0.3139 -1.3327 -3.9371 0.0459 0.1268 12.3152 4.9071 4.2389 -2.8620 -2.0394 1.5259 5.5012 0.5261 1.5513 0.4401 -500.9801 -469.8780 -71.1715 -0.9101 5.1229 1.6352 5.6882 5.0279 4.3671 -174.1456 -95.6839 -82.3380 2.2911 2.6452 1.8579 0 -309.4251494 3.752E-9 2.769E-4 1.2242002,-0.2333949,-0.9908053,-2.9271406,0.0341608,0.0943093 C01 [X(C6H10O1)] -0.2189558 -0.5534897 0.0184858 @ -0.000361119 0.000195892 -0.000014920 0.000108365 -0.000160981 -0.000012696 0.000411343 0.000500141 -0.000023175 0.000437299 -0.000942726 0.000022930 -0.000284349 -0.000450101 0.000013604 -0.000582666 0.000019368 0.000017679 -0.000552172 0.000838225 0.000003681 0.000125856 0.000224205 -0.000060757 0.000133867 0.000227301 0.000043883 -0.000128266 -0.000052544 -0.000022937 -0.000130319 -0.000051544 0.000024117 0.000283529 -0.000103721 -0.000017095 0.000158405 0.000145010 -0.000146213 0.000179041 0.000138041 0.000143656 -0.000005938 -0.000202649 -0.000112219 0.000151499 -0.000136872 -0.000017647 0.000055626 -0.000187047 0.000158110 88.06360000000001 AuxInfo=1/0/N:6,7,2,4,3,5,1/CRV:5.3,6.3/rA:17OCC3CC3CCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000273166 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,2,4,3,5,1/CRV:5.3,6.3/rA:17OCC3CC3CCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11165.inp" -scrdir="/scratch/" chk=000273166-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 000273166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000931 0.000276 0.022140 0.007161 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.515322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 304.4642632447 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,2,4,3,5,1/CRV:5.3,6.3/rA:17OCC3CC3CCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.454478 0.000000 2.338915 1.531115 0.000000 1.499222 1.558297 2.419688 0.000000 1.424088 2.362484 1.363061 2.346314 0.000000 3.800555 2.655441 1.504516 3.872667 2.585468 0.000000 2.441824 3.847232 2.619922 3.728441 1.497937 3.317293 0.000000 3.222326 1.108469 2.193791 2.226394 3.123648 2.972414 4.550985 0.000000 3.223090 1.108489 2.193700 2.226392 3.124059 2.971559 4.550824 1.779784 0.000000 2.106323 2.235886 3.182519 1.103807 3.076452 4.578983 4.361019 2.409739 3.001539 0.000000 2.106306 2.235807 3.181535 1.103803 3.075543 4.577551 4.359310 3.002057 2.409648 1.800313 0.000000 4.160560 3.584410 2.174652 4.580292 2.770438 1.104708 2.962033 3.962366 3.965052 5.293688 5.294592 0.000000 4.411786 2.965092 2.172306 4.298391 3.310893 1.109375 4.082684 2.855967 3.361765 4.794823 5.115147 1.785226 0.000000 4.409910 2.971106 2.172711 4.300596 3.306992 1.109437 4.074168 3.372626 2.861681 5.120182 4.794507 1.785115 1.778443 0.000000 2.716890 4.409849 3.326275 4.083339 2.153203 4.078643 1.106041 4.958326 5.265346 4.466955 4.807749 3.718105 4.649955 4.967579 0.000000 3.391735 4.270223 2.817193 4.502279 2.156018 2.972791 1.102256 4.890896 4.895930 5.168880 5.172178 2.287387 3.721346 3.718258 1.792817 0.000000 2.730333 4.407693 3.318723 4.090596 2.154168 4.062578 1.106174 5.264709 4.951846 4.820934 4.471444 3.702309 4.961505 4.619648 1.779967 1.792415 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,2,4,3,5,1/CRV:5.3,6.3/rA:17OCC3CC3CCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s2;s2;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 3.2316117 2.9068716 1.5922309 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.05D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.272248247687 -309.321664804271 -0.049416556584 -309.411655107005 -0.089990302735 -309.412407721139 -0.000752614133 -309.424529282059 -0.012121560921 -309.425006173037 -0.000476890978 -309.425016510287 -0.000010337250 -309.425018117922 -0.000001607636 -309.425128735930 -0.000110618008 -309.425129013773 -0.000000277843 -309.425129008394 0.000000005380 -309.425129029586 -0.000000021192 -309.425129030098 -0.000000000513 -309.425129030160 -0.000000000062 -309.425129030163 -0.000000000002 -309.425129030 15 3.078374819127e+02 -1.329677144217e+03 4.079502700292e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9351233. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9347885. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 1.38D+02 9.32D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 4.88D+01 1.59D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 1.17D-01 5.63D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 2.41D-05 7.02D-04. 20 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 2.98D-09 8.85D-06. 2 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 1.45D-13 6.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 226 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.364 0.549 79.126 -0.021 -0.004 47.301 102.885 -3.747 151.173 -0.033 0.003 74.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT284.300S 2018-03-13T16:53:05.000+01:00 -18.76574 -9.94067 -9.93934 -9.90076 -9.89108 -9.89042 -9.88993 -0.94448 -0.72046 -0.69143 -0.63640 -0.59840 -0.53719 -0.46561 -0.42406 -0.41505 -0.39345 -0.36784 -0.35886 -0.35005 -0.33554 -0.32399 -0.32353 -0.29921 -0.27539 -0.26489 -0.15840 0.01347 0.05935 0.08222 0.09947 0.11364 0.12624 0.13024 0.14536 0.15672 0.16606 0.16967 0.17832 0.19993 0.21317 0.22614 0.23108 0.24113 0.24938 0.26278 0.27627 0.28690 0.30202 0.30455 0.33201 0.35116 0.35811 0.40451 0.41299 0.43654 0.44100 0.46933 0.49143 0.49421 0.51912 0.59476 0.60993 0.75815 0.79281 0.85123 0.88687 0.89087 0.93008 0.96553 0.99540 1.01411 1.04112 1.05708 1.06004 1.09996 1.16079 1.17760 1.20904 1.24915 1.29937 1.40653 1.72791 22.37092 22.52877 22.59840 22.64372 22.65425 22.74385 41.54943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.289124 -0.501802 0.151458 -0.304917 0.249423 -0.791114 -0.760357 0.221163 0.221060 0.217949 0.217938 0.219511 0.222777 0.222964 0.239767 0.223638 0.239666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.289124 -0.059578 0.151458 0.130970 0.249423 -0.125862 -0.057286 0.00000 -1.01404963e-01 5.86790325e-01 1.82166095e-03 7.13644695e+01 5.49478355e-01 7.91261246e+01 -2.11892726e-02 -3.84937485e-03 4.73011941e+01 -37.7637 -13.1801 -0.0008 -0.0005 0.0002 10.0304 23.0417 134.0124 166.8031 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 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 -33.8525 134.0026 166.7897 189.1927 258.7125 262.7904 364.1779 518.2772 585.0267 640.1757 741.3143 815.0601 871.1357 919.5616 973.5734 990.0086 992.5725 1048.3304 1077.5499 1123.5373 1155.8643 1201.7624 1207.5797 1226.7530 1303.0435 1342.0781 1397.4928 1406.5415 1452.7813 1461.7622 1471.1435 1473.7228 1477.0518 1489.4227 1723.4540 2947.1885 2963.0917 2981.7297 3002.5705 3010.3030 3014.7470 3057.5661 3066.9787 3076.0015 3101.4498 1.8677 1.0308 1.0300 3.0295 2.8365 2.4666 2.6126 3.3489 4.4503 4.4146 6.9101 1.1868 2.4415 3.2609 2.0001 2.7362 1.2909 1.4920 1.6501 2.1384 1.1376 4.4172 1.1175 1.7104 2.1301 1.5550 1.3906 1.2401 1.0445 1.0453 1.0746 1.0663 1.0653 1.0957 7.4994 1.0384 1.0581 1.0372 1.1042 1.0974 1.0586 1.0978 1.0961 1.1104 1.0978 0.0013 0.0109 0.0169 0.0639 0.1119 0.1004 0.2042 0.5300 0.8974 1.0660 2.2374 0.4645 1.0916 1.6246 1.1170 1.5800 0.7493 0.9661 1.1288 1.5904 0.8955 3.7587 0.9601 1.5165 2.1309 1.6502 1.6001 1.4455 1.2989 1.3160 1.3703 1.3645 1.3694 1.4322 13.1243 5.3142 5.4734 5.4331 5.8654 5.8593 5.6689 6.0466 6.0746 6.1900 6.2216 1.7298 0.7860 0.0907 6.4125 8.1270 0.0034 5.7759 1.5272 4.6709 1.3131 3.8845 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