Gaussian 09 GINC-KIMIK2030 CBGUSER 000018374 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26381.inp" -scrdir="/scratch/" chk=000018374.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 3 19 20 4 21 22 5 6 9 7 8 10 7 11 12 8 13 14 15 16 17 18 1.4625 1.0192 1.0191 1.4624 1.0195 1.0194 1.5333 1.5328 1.0975 1.5327 1.5331 1.0971 1.5292 1.097 1.098 1.5293 1.098 1.097 1.097 1.0981 1.0981 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 19 4 4 21 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 11 3 3 3 8 8 13 4 4 4 5 5 15 4 4 4 6 6 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 20 20 21 22 22 5 6 9 6 9 9 7 8 10 8 10 10 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 109.6532 109.6936 106.4465 109.8268 109.6761 106.0369 110.5522 109.7451 108.0107 111.1464 108.6215 108.6831 109.757 110.5617 107.8291 111.125 108.8688 108.6156 111.3753 110.1467 110.1287 109.1718 109.0931 106.808 111.3786 110.1688 110.21 109.0516 109.0918 106.8212 111.3534 110.2306 110.2685 109.06 108.989 106.8195 111.3587 110.2141 110.0939 109.0157 109.2325 106.8092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 19 19 20 20 20 21 21 21 22 22 22 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 6 9 5 6 9 7 8 10 7 8 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 4 15 16 4 15 16 4 15 16 4 17 18 4 17 18 4 17 18 -60.0518 176.9976 58.6656 -176.6119 60.4375 -57.8946 61.336 -61.6021 179.7921 -54.8189 -177.757 63.6372 -177.29 61.4288 -56.1206 -55.1582 -176.4394 66.0112 64.3645 -56.9166 -174.466 177.7438 56.5974 -61.0308 55.1447 -66.0017 176.37 -64.3413 174.5123 56.8841 -177.8648 60.9529 -56.7465 -55.2598 -176.4422 65.8585 64.3241 -56.8583 -174.5576 177.3864 56.2678 -61.3027 55.2474 -65.8712 176.5583 -64.4873 174.3941 56.8236 55.3433 177.2069 -66.52 177.1914 -60.945 55.3281 -66.429 55.4347 171.7077 -55.3207 66.4957 -177.1327 66.476 -171.7075 -55.336 -177.1964 -55.38 60.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2872 LenP2D= 10613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.73D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00528 0.00552 0.00661 0.00847 0.00865 0.01675 0.01876 0.02101 0.03320 0.03705 0.03913 0.03974 0.04342 0.04795 0.04867 0.04967 0.05135 0.05512 0.05519 0.05833 0.06134 0.07130 0.08110 0.08184 0.08197 0.08388 0.08784 0.08958 0.12113 0.13320 0.15317 0.15826 0.15995 0.15999 0.16003 0.16754 0.17995 0.20431 0.27508 0.27735 0.28152 0.28340 0.29166 0.30539 0.33560 0.33861 0.33900 0.33902 0.33939 0.33995 0.34012 0.34017 0.34026 0.34089 0.36415 0.37635 0.44354 0.44432 0.44475 0.44595 RFO step: Lambda=-1.59021516D-06. 1 2 3 0.00152696 0.00000378 0.00000000 0.00000700 0.00000614 0.00000614 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79532 1.93957 1.93958 2.80247 1.94300 1.94124 2.92162 2.92231 2.12025 2.94163 2.92231 2.09775 2.92283 2.09662 2.09456 2.92053 2.09410 2.09641 2.09473 2.10037 2.10221 2.08820 1.98364 1.98372 1.94737 1.96278 1.97876 1.93434 1.91359 1.91355 1.96944 1.91761 1.87432 1.87441 1.99562 1.90756 1.86698 1.92233 1.88462 1.88270 1.94040 1.92180 1.88071 1.92461 1.92744 1.86701 1.95094 1.88076 1.91907 1.92574 1.91895 1.86615 1.95242 1.91325 1.88991 1.92433 1.91671 1.86485 1.95219 1.89534 1.90018 1.91245 1.93524 1.86602 -0.96628 -3.07289 1.12197 3.06428 0.95768 -1.13065 1.14662 -1.01711 -3.05106 -1.06498 3.05447 1.02052 -3.09059 1.05427 -0.97621 -0.98644 -3.12477 1.12793 1.04700 -1.09133 -3.12181 3.08783 0.96906 -1.05896 0.98366 -1.13511 3.12006 -1.04973 3.11469 1.08667 -3.10958 1.03343 -0.99503 -0.95378 -3.09395 1.16078 1.09803 -1.04214 -3.07060 -3.13218 1.03828 -0.98747 0.94476 -1.16796 3.08947 -1.10824 3.06222 1.03647 0.98837 3.12222 -1.11060 3.12507 -1.02426 1.02610 -1.09838 1.03547 3.08583 -0.97843 1.12435 -3.10310 1.11412 -3.06628 -1.01054 -3.11490 -1.01212 1.04362 -0.00008 0.00001 -0.00001 -0.00012 -0.00001 0.00003 -0.00017 -0.00009 0.00001 0.00010 -0.00015 -0.00005 0.00019 0.00003 -0.00001 0.00022 -0.00004 0.00003 0.00002 -0.00005 -0.00009 0.00006 0.00022 0.00017 -0.00018 0.00015 0.00014 -0.00015 0.00005 0.00004 0.00001 -0.00001 -0.00004 -0.00005 0.00003 0.00011 0.00000 -0.00012 -0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00004 -0.00003 -0.00003 0.00007 0.00004 -0.00004 -0.00004 -0.00002 0.00000 0.00010 -0.00003 -0.00003 -0.00006 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00007 0.00003 0.00005 -0.00004 -0.00008 -0.00005 0.00000 0.00005 0.00000 -0.00005 0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00008 0.00005 0.00007 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00006 -0.00006 0.00004 0.00002 0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00005 0.00005 -0.00006 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 -0.00007 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00002 0.00000 -0.00004 0.00004 0.00006 0.00002 0.00000 0.00002 -0.00002 -0.00142 -0.00041 -0.00038 -0.00099 -0.00042 -0.00034 0.00017 0.00031 0.00014 0.00093 0.00005 -0.00019 0.00004 -0.00004 0.00011 -0.00022 0.00006 -0.00014 -0.00014 -0.00019 -0.00014 0.00000 0.00299 0.00293 0.00103 0.00215 0.00209 0.00063 0.00068 0.00043 0.00058 0.00000 -0.00073 -0.00104 0.00062 0.00061 0.00036 -0.00048 -0.00068 -0.00050 -0.00002 -0.00073 0.00112 0.00059 -0.00020 -0.00079 0.00052 0.00097 -0.00041 0.00025 -0.00082 -0.00053 0.00127 -0.00028 0.00032 -0.00067 -0.00040 -0.00030 0.00045 0.00057 -0.00034 0.00035 -0.00075 -0.00030 0.00304 0.00234 0.00297 -0.00404 -0.00474 -0.00411 0.00155 0.00125 0.00133 -0.00302 -0.00331 -0.00324 0.00017 -0.00006 0.00064 0.00113 0.00090 0.00160 -0.00050 -0.00073 -0.00003 0.00092 -0.00037 -0.00006 -0.00020 -0.00148 -0.00117 0.00124 -0.00005 0.00026 0.00042 0.00061 0.00094 0.00131 0.00150 0.00183 0.00004 0.00023 0.00057 -0.00027 -0.00137 -0.00115 -0.00116 -0.00226 -0.00204 0.00021 -0.00089 -0.00067 -0.00109 -0.00105 -0.00206 -0.00162 -0.00158 -0.00259 -0.00235 -0.00231 -0.00332 -0.00005 0.00120 0.00059 0.00169 0.00293 0.00233 0.00070 0.00194 0.00134 -0.00016 0.00001 -0.00004 -0.00046 0.00012 0.00011 -0.00064 -0.00060 0.00004 -0.00032 -0.00045 0.00006 0.00041 0.00017 -0.00010 0.00082 -0.00016 0.00030 0.00023 0.00002 -0.00019 0.00024 0.00058 0.00030 0.00022 0.00011 0.00011 -0.00007 0.00044 0.00036 -0.00015 0.00043 -0.00069 -0.00042 -0.00061 0.00046 0.00027 0.00016 -0.00019 -0.00007 0.00016 0.00006 0.00002 -0.00076 0.00033 0.00021 0.00032 -0.00017 -0.00018 -0.00044 0.00026 0.00019 -0.00017 -0.00052 -0.00011 -0.00003 0.00063 0.00022 0.00007 -0.00008 0.00033 0.00008 -0.00027 -0.00014 0.00096 -0.00007 0.00030 -0.00016 -0.00120 -0.00082 -0.00027 -0.00039 -0.00069 -0.00036 -0.00048 -0.00078 -0.00048 0.00034 0.00004 0.00051 0.00133 0.00103 -0.00014 0.00068 0.00039 -0.00008 0.00037 0.00034 -0.00113 -0.00067 -0.00071 -0.00031 0.00015 0.00011 -0.00058 -0.00006 0.00002 -0.00030 0.00022 0.00030 -0.00041 0.00011 0.00019 -0.00060 -0.00069 -0.00066 -0.00026 -0.00035 -0.00033 -0.00008 -0.00017 -0.00014 0.00005 -0.00076 -0.00013 -0.00030 -0.00110 -0.00047 -0.00030 -0.00110 -0.00048 0.00108 0.00108 0.00080 0.00078 0.00078 0.00050 0.00091 0.00091 0.00063 -0.00158 -0.00039 -0.00043 -0.00145 -0.00031 -0.00023 -0.00046 -0.00029 0.00018 0.00061 -0.00040 -0.00013 0.00045 0.00013 0.00001 0.00060 -0.00010 0.00016 0.00009 -0.00016 -0.00033 0.00024 0.00359 0.00325 0.00128 0.00229 0.00222 0.00059 0.00112 0.00079 0.00044 0.00044 -0.00141 -0.00145 0.00002 0.00107 0.00063 -0.00033 -0.00087 -0.00057 0.00014 -0.00067 0.00114 -0.00017 0.00013 -0.00058 0.00085 0.00079 -0.00060 -0.00018 -0.00056 -0.00034 0.00110 -0.00080 0.00021 -0.00070 0.00023 -0.00008 0.00052 0.00049 0.00000 0.00042 -0.00102 -0.00043 0.00399 0.00225 0.00326 -0.00420 -0.00593 -0.00492 0.00127 0.00085 0.00063 -0.00337 -0.00378 -0.00401 -0.00031 0.00027 0.00068 0.00164 0.00223 0.00263 -0.00064 -0.00005 0.00035 0.00083 0.00000 0.00028 -0.00132 -0.00215 -0.00188 0.00093 0.00010 0.00038 -0.00016 0.00055 0.00096 0.00101 0.00172 0.00213 -0.00036 0.00034 0.00076 -0.00087 -0.00206 -0.00181 -0.00142 -0.00261 -0.00237 0.00013 -0.00106 -0.00081 -0.00105 -0.00181 -0.00219 -0.00192 -0.00268 -0.00306 -0.00266 -0.00342 -0.00379 0.00103 0.00228 0.00139 0.00247 0.00372 0.00283 0.00160 0.00285 0.00196 2.79374 1.93918 1.93915 2.80102 1.94269 1.94101 2.92116 2.92201 2.12043 2.94225 2.92191 2.09762 2.92328 2.09675 2.09457 2.92114 2.09400 2.09656 2.09482 2.10021 2.10188 2.08844 1.98723 1.98697 1.94865 1.96507 1.98098 1.93493 1.91472 1.91434 1.96988 1.91804 1.87291 1.87296 1.99564 1.90863 1.86761 1.92200 1.88375 1.88213 1.94054 1.92113 1.88185 1.92444 1.92757 1.86644 1.95179 1.88155 1.91847 1.92555 1.91839 1.86581 1.95352 1.91245 1.89011 1.92362 1.91695 1.86477 1.95271 1.89584 1.90017 1.91287 1.93422 1.86558 -0.96229 -3.07063 1.12523 3.06009 0.95174 -1.13558 1.14788 -1.01626 -3.05044 -1.06835 3.05069 1.01651 -3.09090 1.05454 -0.97553 -0.98480 -3.12254 1.13057 1.04636 -1.09138 -3.12146 3.08866 0.96906 -1.05867 0.98233 -1.13727 3.11818 -1.04880 3.11479 1.08705 -3.10975 1.03397 -0.99407 -0.95277 -3.09224 1.16291 1.09767 -1.04180 -3.06984 -3.13305 1.03622 -0.98929 0.94334 -1.17058 3.08710 -1.10810 3.06116 1.03566 0.98732 3.12041 -1.11279 3.12315 -1.02694 1.02304 -1.10104 1.03206 3.08204 -0.97740 1.12663 -3.10171 1.11659 -3.06256 -1.00771 -3.11330 -1.00927 1.04558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000065 0.006769 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.181975e-06 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 3 19 20 4 21 22 5 6 9 7 8 10 7 11 12 8 13 14 15 16 17 18 1.4792 1.0264 1.0264 1.483 1.0282 1.0273 1.5461 1.5464 1.122 1.5566 1.5464 1.1101 1.5467 1.1095 1.1084 1.5455 1.1081 1.1094 1.1085 1.1115 1.1124 1.105 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A41 A42 3 3 19 4 4 21 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 11 3 3 3 8 8 13 4 4 4 5 5 15 4 4 4 6 6 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 20 20 21 22 22 5 6 9 6 9 9 7 8 10 8 10 10 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 113.6544 113.6589 111.5761 112.4591 113.3743 110.8297 109.6409 109.6383 112.8407 109.8708 107.3905 107.3956 114.3405 109.2951 106.9699 110.1413 107.9808 107.871 111.1765 110.1111 107.7569 110.2721 110.434 106.972 111.7805 107.7596 109.9545 110.3365 109.9476 106.9226 111.8655 109.6213 108.2836 110.2557 109.8195 106.848 111.8523 108.5951 108.8721 109.5752 110.881 106.9148 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 19 19 20 20 20 21 21 21 22 22 22 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 6 9 5 6 9 7 8 10 7 8 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 4 15 16 4 15 16 4 15 16 4 17 18 4 17 18 4 17 -55.3639 -176.0635 64.284 175.5706 54.8709 -64.7816 65.6964 -58.2761 -174.813 -61.0191 175.0084 58.4715 -177.0776 60.4053 -55.9329 -56.519 -179.0361 64.6257 59.9886 -62.5285 -178.8667 176.9195 55.523 -60.6737 56.3593 -65.0372 178.7661 -60.1451 178.4584 62.2617 -178.166 59.211 -57.011 -54.6475 -177.2705 66.5075 62.9127 -59.7103 -175.9323 -179.461 59.4889 -56.5781 54.1307 -66.9194 177.0136 -63.4974 175.4525 59.3855 56.6292 178.8901 -63.6328 179.0533 -58.6858 58.7913 -62.9327 59.3282 176.8053 -56.06 64.4205 -177.7943 63.8346 -175.6849 -57.8997 -178.4708 -57.9904 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.694860 0.000000 1.462536 4.296548 0.000000 4.295793 1.462387 2.959783 0.000000 2.462624 3.810044 1.533296 2.528723 0.000000 2.450100 3.818249 1.532750 2.529261 2.529024 0.000000 3.818416 2.450116 2.529547 1.532699 1.529193 2.955324 0.000000 3.810413 2.462508 2.529245 1.533132 2.955113 1.529315 2.528524 0.000000 2.082354 4.465715 1.097527 3.351053 2.151806 2.152125 2.790517 2.790905 0.000000 4.465666 2.079571 3.352127 1.097085 2.792762 2.790897 2.154150 2.151260 4.014244 0.000000 2.732314 4.598059 2.170954 3.472227 1.096992 3.480610 2.154907 3.943694 2.467338 3.790863 0.000000 2.691256 4.149373 2.171488 2.813329 1.098011 2.824863 2.154651 3.378513 3.064963 2.630974 1.762279 0.000000 2.679774 4.157013 2.171535 2.813609 2.825259 1.098034 3.378886 2.154241 3.065533 2.628616 3.829589 2.679024 0.000000 2.714762 4.608519 2.171286 3.472113 3.481211 1.097003 3.943721 2.153994 2.468555 3.787886 4.315235 3.829798 1.762456 0.000000 4.608175 2.714554 3.472133 2.171534 2.153511 3.943993 1.097046 3.481030 3.787589 2.471335 2.481405 2.445041 4.188339 4.978052 0.000000 4.157062 2.682587 2.813395 2.172809 2.153383 3.378385 1.098106 2.825018 2.627473 3.067795 2.444504 3.054519 4.062996 4.187362 1.762529 0.000000 4.149716 2.693683 2.813390 2.172497 3.378115 2.153830 2.824422 1.098102 2.628215 3.065193 4.187358 4.062607 3.054490 2.444123 3.829682 2.678722 0.000000 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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 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 -13.96402 -13.96110 -9.91429 -9.91293 -9.88139 -9.88015 -9.87959 -9.87914 -0.81669 -0.80717 -0.72130 -0.67112 -0.62698 -0.54972 -0.53008 -0.49703 -0.43513 -0.42622 -0.42149 -0.40934 -0.38581 -0.37513 -0.34592 -0.33076 -0.32356 -0.30290 -0.29503 -0.28749 -0.27085 -0.25799 -0.17383 -0.16990 0.06171 0.08105 0.09824 0.10389 0.11337 0.13432 0.13854 0.14604 0.15840 0.16734 0.17277 0.18791 0.19278 0.20093 0.20524 0.21017 0.21750 0.22733 0.22852 0.24480 0.26274 0.29328 0.31235 0.31372 0.32029 0.32599 0.35776 0.36840 0.37812 0.39694 0.41771 0.44092 0.45770 0.47291 0.49477 0.50214 0.50681 0.52036 0.53160 0.54713 0.62499 0.65401 0.67905 0.73032 0.76316 0.77413 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0.05314 0.06176 0.01387 0.04990 0.54431 -0.74923 -0.14319 0.00418 -0.43371 -1.10214 -0.10380 0.69918 -0.29489 0.38528 -0.11793 0.12218 -0.59955 -0.35956 0.15875 -0.27721 -0.36565 0.53258 0.36168 -0.35528 0.47736 -0.14063 -0.04749 0.03914 -0.12933 -0.23275 0.16812 0.05802 0.07936 -0.37723 0.01206 0.31753 0.10773 -0.21271 0.11220 -0.19219 0.14915 -0.25060 0.05290 -0.50093 0.58100 -1.05788 0.19291 -0.95074 1.12509 0.13935 -0.91911 0.09841 -0.44796 -0.88082 1.06181 0.01199 0.16701 1.20730 0.01085 0.14210 0.27784 -0.32465 0.36361 0.14157 -0.05211 0.32799 0.13263 -0.10615 0.33242 0.36079 0.17139 -0.39338 -0.04589 0.00257 -0.04275 0.02115 -0.00759 -0.05000 -0.05504 -0.02544 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15942 0.83091 0.84321 0.82741 0.91198 0.94622 1.20069 0.17044 0.13097 0.53289 1.15940 0.83094 0.84459 0.79552 0.97807 1.11047 0.97553 0.26155 0.38793 0.17322 1.17434 0.81418 0.73270 0.53356 0.80062 0.89208 0.90759 -0.02662 0.08458 0.16288 1.17434 0.81417 0.73282 0.52581 0.79792 0.88211 0.92146 0.00565 0.03981 0.22319 1.17426 0.81418 0.72504 0.60594 0.87241 0.88792 0.91947 0.10160 0.12907 0.20574 1.17426 0.81418 0.72484 0.60752 0.87166 0.88757 0.92014 0.10449 0.12262 0.20728 1.17429 0.81415 0.72584 0.60342 0.87463 0.89378 0.90536 0.13602 0.13940 0.18399 1.17426 0.81420 0.72490 0.60590 0.87492 0.89548 0.90846 0.09455 0.15783 0.18746 0.52597 0.28217 0.52301 0.24984 0.51991 0.29500 0.51477 0.26207 0.51470 0.26123 0.52004 0.29208 0.51959 0.28508 0.51796 0.28746 0.51828 0.29549 0.51682 0.25679 0.51195 0.24074 0.51181 0.23980 0.51072 0.25060 0.51203 0.24053 0.7796 1.2825 -2.1485 2.6208 -54.3096 -49.3348 -50.2560 -5.1823 -3.5654 0.5614 -3.0095 1.9653 1.0441 -5.1823 -3.5654 0.5614 25.0187 -1.9003 1.6285 4.4147 17.7888 -24.3568 -7.7005 -0.5956 1.1639 -1.6773 -999.5992 -364.5268 -109.4806 -59.2768 -33.6272 2.3847 0.0984 1.7572 -0.0165 -211.0599 -186.4411 -80.9057 5.4973 -6.4022 1.2645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.786917 0.000000 1.479219 4.383461 0.000000 4.356678 1.483004 3.013817 0.000000 2.473010 3.910532 1.546056 2.570754 0.000000 2.473269 3.853977 1.546418 2.561071 2.531204 0.000000 3.847680 2.554484 2.551512 1.556646 1.546695 2.966485 0.000000 3.852584 2.471095 2.559983 1.546420 2.976541 1.545480 2.544082 0.000000 2.176102 4.494160 1.121990 3.347095 2.164732 2.165115 2.763326 2.775737 0.000000 4.505584 2.095846 3.393542 1.110084 2.814684 2.807905 2.173084 2.162706 4.015422 0.000000 2.733507 4.736632 2.191081 3.532881 1.109481 3.499789 2.193707 3.990522 2.514616 3.823202 0.000000 2.660482 4.238677 2.159648 2.849122 1.108395 2.778560 2.194963 3.368407 3.073529 2.641182 1.782533 0.000000 2.657437 4.192458 2.159817 2.847018 2.782170 1.108147 3.368815 2.192461 3.073584 2.641457 3.789628 2.568812 0.000000 2.733508 4.654681 2.189305 3.519627 3.498319 1.109370 3.976677 2.188391 2.510794 3.815162 4.350720 3.787188 1.781675 0.000000 4.657981 2.814909 3.514633 2.193340 2.192749 3.973289 1.108483 3.504958 3.778621 2.500582 2.529478 2.535503 4.195954 5.025962 0.000000 4.191687 2.778446 2.827242 2.178091 2.189378 3.377987 1.111467 2.818345 2.574232 3.083055 2.524961 3.111165 4.052439 4.210126 1.782770 0.000000 4.201357 2.700018 2.840965 2.173955 3.397320 2.185884 2.824739 1.112443 2.594108 3.078078 4.236989 4.061091 3.107342 2.510383 3.831654 2.643259 0.000000 4.662659 2.677856 3.522367 2.172090 3.975569 2.197046 3.497742 1.105028 3.793551 2.474307 5.031945 4.185020 2.531518 2.538181 4.337347 3.821001 1.781554 0.000000 1.026377 6.369180 2.111831 4.964925 2.694329 3.398376 4.158005 4.652353 2.553867 5.148608 2.520297 2.942255 3.603544 3.704161 4.835392 4.416712 4.906878 5.548966 0.000000 1.026380 6.344250 2.111885 4.959378 3.397860 2.690979 4.644857 4.158443 2.556912 5.142545 3.706408 3.603486 2.931301 2.517027 5.542983 4.893715 4.420905 4.838278 1.697554 0.000000 6.038021 1.028189 4.571403 2.102737 4.253823 4.145359 2.853471 2.696559 4.425447 2.979730 4.974600 4.800111 4.708731 4.811924 3.224059 2.659208 2.484091 2.980810 6.579935 6.532654 0.000000 6.386200 1.027260 5.025812 2.112667 4.263667 4.654209 2.831333 3.395444 5.192292 2.423561 4.976269 4.487117 4.871616 5.544167 2.674315 3.139250 3.675180 3.618698 6.879396 7.044991 1.692218 0.000000 4.1381803 1.3027766 1.0613446 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2871 LenP2D= 10553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.88D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -345.809595825085 -345.868968843315 -0.059373018230 -346.049840055304 -0.180871211990 -346.049837524287 0.000002531017 -346.051212230924 -0.001374706637 -346.051269226299 -0.000056995375 -346.051272153425 -0.000002927126 -346.051106477447 0.000165675978 -346.051106815705 -0.000000338258 -346.051106807277 0.000000008428 -346.051106824797 -0.000000017520 -346.051106824990 -0.000000000192 -346.051106825000 -0.000000000010 -346.051106825002 -0.000000000003 -346.051106825 14 3.447124628567e+02 -1.625851661930e+03 5.245522401705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18353949. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06698763e-01 5.04558555e-01 -8.45275682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010660536 0.001507152 0.006439565 -0.014274979 -0.006434166 0.001510417 -0.002775795 -0.001110334 0.007018352 0.001452983 0.001154218 -0.006827634 0.001318907 0.001722164 -0.001147308 -0.002052619 0.001220292 -0.001283789 0.011958403 0.001605312 0.003777655 -0.000277132 -0.002104094 0.003393447 -0.010968638 -0.000029713 -0.014386721 0.001092500 -0.000539462 0.007386890 0.005663408 0.006279978 -0.002266755 0.003827712 -0.002395051 0.006134829 0.003871042 0.002440821 0.005894397 0.004916122 -0.005960926 -0.002472980 -0.005048311 0.005322343 0.002723140 -0.003398572 -0.002003152 -0.007995250 -0.003156747 0.001342110 -0.008249974 -0.005246734 -0.003179146 0.001763989 0.006379447 0.011589715 0.001445092 0.005933209 -0.011645405 0.001286204 -0.001518536 -0.005291890 -0.011431847 -0.008356206 0.006509234 0.007288279 0.014386721 0.005876300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -346.059293521690 -346.059352063025 -0.000058541335 -346.059350522476 0.000001540549 -346.059360045650 -0.000009523174 -346.059360075374 -0.000000029724 -346.059360090922 -0.000000015547 -346.059360091018 -0.000000000097 -346.059360091039 -0.000000000021 -346.059360091041 -0.000000000002 -346.059360091 9 3.442000864386e+02 -1.615835635700e+03 5.199557977091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18353079. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 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 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 -13.964044 -13.963131 -9.918073 -9.916753 -9.883499 -9.882966 -9.881990 -9.881806 -0.800917 -0.791000 -0.712724 -0.661292 -0.624382 -0.544461 -0.523409 -0.491107 -0.431775 -0.423130 -0.419753 -0.404288 -0.378273 -0.372283 -0.344194 -0.324695 -0.319348 -0.296100 -0.291375 -0.287042 -0.266657 -0.254079 -0.168947 -0.167465 0.061579 0.082761 0.098793 0.106652 0.114255 0.134171 0.136442 0.141347 0.152953 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0.05292 -0.59279 -0.69774 -0.16741 -0.18907 -0.53259 -0.89420 0.14045 0.87399 0.05584 -0.31337 -0.54927 0.04473 -0.70450 0.43589 -0.15766 -0.25180 0.33147 -0.13111 0.50807 -0.22171 0.49160 -0.09510 -0.01770 0.00888 -0.07950 0.19615 -0.04679 0.05337 0.06154 -0.36042 0.05106 0.30880 -0.01590 -0.18156 0.18448 -0.17689 0.06872 -0.29521 0.09785 -0.51537 0.50482 -0.93838 0.33144 -1.29151 0.31705 0.31298 1.07406 0.29882 -0.65930 -0.75225 -1.47912 -0.04097 0.61083 0.03031 0.11803 0.04092 -0.03340 -0.22797 -0.22614 -0.01086 0.06621 0.30577 0.27623 0.00374 0.32314 0.11584 -0.35936 -0.42749 -0.04116 -0.00678 0.04749 -0.01507 0.01403 -0.04558 -0.04746 0.01843 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15933 0.83111 0.82984 0.81383 0.90678 0.94327 1.22046 0.18919 0.14511 0.57072 1.15935 0.83107 0.83524 0.78863 0.94271 1.13689 0.98527 0.23907 0.44309 0.20480 1.17440 0.81421 0.73157 0.53674 0.78627 0.88493 0.89850 -0.03261 0.07269 0.16059 1.17440 0.81419 0.73119 0.53803 0.78283 0.87386 0.91353 0.00275 0.04750 0.21155 1.17430 0.81420 0.72469 0.61874 0.86333 0.88226 0.91157 0.10555 0.12431 0.19849 1.17430 0.81420 0.72404 0.62107 0.86348 0.88180 0.91233 0.10498 0.12084 0.20225 1.17433 0.81419 0.72455 0.61886 0.86335 0.88681 0.89840 0.11566 0.14445 0.17677 1.17430 0.81421 0.72401 0.61991 0.86817 0.88879 0.90018 0.09748 0.15875 0.17946 0.51594 0.30874 0.51775 0.27436 0.51463 0.30342 0.51033 0.27589 0.51049 0.27419 0.51496 0.30224 0.51459 0.29646 0.51220 0.30429 0.51267 0.31060 0.51299 0.26187 0.50352 0.23910 0.50345 0.23816 0.50306 0.24855 0.50391 0.23939 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 N N C C C C C C H H H H H H H H H H H H H H -0.609627 -0.566120 -0.027292 -0.089825 -0.417454 -0.419296 -0.417369 -0.425251 0.175321 0.207890 0.181952 0.213780 0.215321 0.182798 0.188943 0.183511 0.176734 0.225137 0.257381 0.258390 0.248386 0.256691 0.00000 2.41273977e-01 4.42978867e-01 -6.94651106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6133 1.1259 -1.7656 2.1820 -50.5088 -49.9147 -50.8202 -4.6919 -2.1443 0.9264 -0.0942 0.4999 -0.4056 -4.6919 -2.1443 0.9264 19.4833 -2.9180 3.6361 6.2161 16.3566 -19.2379 -8.9416 -1.0286 1.7836 -2.8526 -953.8035 -368.2304 -112.1587 -60.3752 -17.7228 -0.2071 -0.1742 4.5856 -0.2424 -215.6773 -194.2473 -82.8544 9.2472 -5.5415 0.7184 0 -346.0593601 5.657E-9 1.398E-4 -0.0700535,0.3716378,-0.3015843,-3.488302,-1.5942393,0.6887865 C01 [X(C6H14N2)] 0.241274 0.4429789 -0.6946511 @ -0.000291573 0.000002233 -0.000343555 0.000353554 0.000114465 0.000023576 0.000182956 0.000032247 0.000438227 -0.000430190 -0.000332555 -0.000067499 0.000146728 -0.000173130 -0.000066084 0.000161394 0.000212350 -0.000013316 0.000007841 -0.000089705 -0.000121187 -0.000165437 0.000280639 -0.000086045 -0.000081608 -0.000001896 0.000003171 0.000066233 0.000017312 -0.000062873 0.000056311 0.000002827 -0.000015383 -0.000009347 0.000110732 -0.000009413 -0.000032365 -0.000080900 -0.000032323 0.000008587 -0.000016718 -0.000031414 0.000005512 -0.000000583 0.000056835 0.000003125 0.000038744 0.000050217 -0.000027140 -0.000062874 0.000097775 0.000017305 -0.000061651 0.000033169 0.000146701 -0.000064593 0.000096045 0.000111178 0.000043689 0.000100484 -0.000118763 0.000035827 0.000011088 -0.000111000 -0.000006462 -0.000061496 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000018374 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28875.inp" -scrdir="/scratch/" chk=000018374-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 000018374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000442 0.000143 0.011309 0.002720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.260930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.6203894021 108 248 108 32 32 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 22 22 22 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 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.786917 0.000000 1.479220 4.383461 0.000000 4.356678 1.483003 3.013817 0.000000 2.473010 3.910532 1.546056 2.570755 0.000000 2.473270 3.853977 1.546418 2.561070 2.531204 0.000000 3.847680 2.554484 2.551512 1.556646 1.546695 2.966486 0.000000 3.852584 2.471095 2.559983 1.546421 2.976541 1.545480 2.544083 0.000000 2.176102 4.494161 1.121990 3.347095 2.164732 2.165116 2.763326 2.775737 0.000000 4.505584 2.095846 3.393542 1.110084 2.814684 2.807905 2.173084 2.162707 4.015422 0.000000 2.733507 4.736631 2.191081 3.532882 1.109481 3.499789 2.193707 3.990522 2.514616 3.823202 0.000000 2.660483 4.238677 2.159648 2.849122 1.108396 2.778561 2.194963 3.368407 3.073530 2.641182 1.782533 0.000000 2.657437 4.192458 2.159817 2.847018 2.782170 1.108147 3.368815 2.192461 3.073584 2.641457 3.789628 2.568813 0.000000 2.733508 4.654681 2.189305 3.519627 3.498318 1.109370 3.976677 2.188391 2.510793 3.815162 4.350720 3.787188 1.781676 0.000000 4.657981 2.814909 3.514632 2.193340 2.192749 3.973289 1.108483 3.504958 3.778621 2.500582 2.529477 2.535503 4.195954 5.025962 0.000000 4.191687 2.778445 2.827242 2.178092 2.189379 3.377987 1.111468 2.818345 2.574233 3.083055 2.524961 3.111165 4.052439 4.210126 1.782770 0.000000 4.201356 2.700018 2.840964 2.173955 3.397320 2.185884 2.824739 1.112443 2.594108 3.078078 4.236988 4.061091 3.107342 2.510383 3.831654 2.643259 0.000000 4.662659 2.677857 3.522367 2.172090 3.975569 2.197046 3.497742 1.105028 3.793551 2.474308 5.031945 4.185021 2.531518 2.538182 4.337347 3.821001 1.781555 0.000000 1.026377 6.369180 2.111832 4.964926 2.694329 3.398377 4.158006 4.652354 2.553866 5.148609 2.520298 2.942256 3.603544 3.704161 4.835393 4.416713 4.906878 5.548966 0.000000 1.026380 6.344250 2.111885 4.959378 3.397860 2.690980 4.644857 4.158443 2.556911 5.142545 3.706408 3.603486 2.931301 2.517027 5.542983 4.893715 4.420905 4.838278 1.697553 0.000000 6.038021 1.028189 4.571402 2.102736 4.253823 4.145358 2.853470 2.696559 4.425447 2.979730 4.974599 4.800110 4.708731 4.811923 3.224058 2.659207 2.484091 2.980810 6.579935 6.532654 0.000000 6.386200 1.027260 5.025811 2.112667 4.263666 4.654209 2.831332 3.395444 5.192292 2.423561 4.976269 4.487116 4.871616 5.544167 2.674315 3.139249 3.675180 3.618698 6.879396 7.044991 1.692217 0.000000 C6H14N2 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 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.1381797 1.3027766 1.0613446 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= 2926 NPrTT= 14406 LenC2= 2871 LenP2D= 10553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.88D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -345.831776291853 -345.887260016332 -0.055483724480 -346.058302170450 -0.171042154118 -346.058127947872 0.000174222578 -346.059497072090 -0.001369124218 -346.059540698616 -0.000043626527 -346.059542946663 -0.000002248046 -346.059356713224 0.000186233439 -346.059356937977 -0.000000224753 -346.059356930775 0.000000007201 -346.059356945222 -0.000000014447 -346.059356945348 -0.000000000126 -346.059356945356 -0.000000000009 -346.059356945356 0.000000000001 -346.059356945 14 3.442000971738e+02 -1.615835649875e+03 5.199558063539e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18353263. IVT= 55066 IEndB= 55066 NGot= 402653184 MDV= 385272678 LenX= 385272678 LenY= 385260573 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18355206. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 6.90D+01 3.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 2.55D+00 3.38D-01. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 4.18D-03 8.19D-03. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 3.33D-07 8.31D-05. 25 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 2.14D-11 4.62D-07. 3 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 1.01D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 292 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.685 0.707 75.499 1.429 -1.020 64.151 124.232 0.507 115.564 3.288 -2.540 112.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT483.400S 2017-04-25T11:59:59.000+02:00 -13.96404 -13.96313 -9.91807 -9.91675 -9.88350 -9.88297 -9.88199 -9.88181 -0.80092 -0.79100 -0.71272 -0.66129 -0.62438 -0.54446 -0.52341 -0.49111 -0.43177 -0.42313 -0.41975 -0.40429 -0.37827 -0.37228 -0.34419 -0.32470 -0.31935 -0.29610 -0.29137 -0.28704 -0.26666 -0.25408 -0.16895 -0.16746 0.06158 0.08276 0.09879 0.10665 0.11425 0.13417 0.13644 0.14135 0.15295 0.16060 0.16369 0.18257 0.18908 0.20064 0.20199 0.20527 0.21340 0.21675 0.22506 0.24309 0.25522 0.28122 0.31107 0.31292 0.32286 0.32858 0.35468 0.36687 0.37727 0.40096 0.40772 0.43224 0.45243 0.46947 0.48728 0.49223 0.50115 0.51334 0.52644 0.53462 0.61596 0.64292 0.68560 0.74056 0.77910 0.78667 0.81852 0.85587 0.93421 0.95943 0.97195 0.98089 0.99265 1.00859 1.03939 1.04800 1.05525 1.12606 1.14843 1.16318 1.16955 1.19359 1.22277 1.25941 1.36534 1.44722 1.46194 1.58260 22.46870 22.59033 22.61358 22.67055 22.67845 22.69566 31.48813 31.53214 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 N N C C C C C C H H H H H H H H H H H H H H -0.609629 -0.566123 -0.027292 -0.089832 -0.417382 -0.419366 -0.417437 -0.425170 0.175322 0.207893 0.181940 0.213766 0.215335 0.182807 0.188955 0.183524 0.176717 0.225124 0.257380 0.258392 0.248385 0.256691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.093856 -0.061047 0.148030 0.118060 -0.021676 -0.021224 -0.044958 -0.023329 0.00000 -2.38434045e-01 4.38562331e-01 6.98432671e-01 8.96847731e+01 7.07441911e-01 7.54991190e+01 1.42895536e+00 -1.02020623e+00 6.41512422e+01 -22.1748 -0.0007 -0.0002 0.0002 9.8510 15.3109 106.5823 209.4198 235.0453 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 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