Gaussian 09 GINC-KIMIK2065 CBGUSER 000070908 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.077 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s1;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31100.inp" -scrdir="/scratch/" chk=000070908.chk nprocshared=4 mem=3GB #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 000070908 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 9 4 5 6 4 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.444 1.4223 1.4878 1.4645 1.4626 1.4932 1.4662 1.469 1.0981 1.0957 1.096 1.0952 1.0993 1.0939 1.0921 1.1002 1.0895 1.0937 1.0957 1.0958 1.0958 1.0936 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 4 4 7 1 1 1 2 2 3 2 2 2 11 11 12 2 2 2 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 1 23 23 24 1 2 2 2 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 9 9 9 9 9 9 9 5 6 6 7 8 8 2 3 10 3 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 113.3387 112.8345 111.7583 110.2549 111.6192 111.5975 108.9639 111.0738 111.6502 107.3947 110.9211 107.6604 107.9405 110.3922 109.952 113.5673 106.4934 108.3532 107.8044 105.9087 115.2899 115.9001 103.303 103.0296 111.566 109.3202 112.1261 114.9886 101.2461 104.4082 113.4291 110.3227 110.6368 112.4056 106.3883 108.35 108.5226 107.931 111.5647 110.7358 107.8529 108.3089 110.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 2 3 10 23 24 25 1 3 10 1 3 10 11 12 13 11 12 13 14 15 16 14 15 16 1 2 10 1 2 10 17 18 19 17 18 19 20 21 22 20 21 22 -58.2948 177.325 59.1839 -172.0902 69.5917 -53.695 179.1671 -56.0407 61.8503 -55.9073 68.8848 -173.2242 -55.7006 -172.9058 66.2139 178.5594 61.3543 -59.5261 149.2781 35.744 -97.2056 -84.3754 162.0905 29.1408 61.1678 -63.2978 178.9817 -61.0304 174.5039 56.7835 -158.3368 90.2163 -41.3165 -34.6369 -146.0837 82.3834 -55.889 -173.3397 65.1637 -179.6018 62.9475 -58.5491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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= 3741 NPrTT= 18382 LenC2= 3685 LenP2D= 13115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.42D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00385 0.00656 0.00734 0.00784 0.00875 0.01269 0.01379 0.01481 0.01720 0.06186 0.06848 0.07033 0.07060 0.07147 0.07450 0.07522 0.07552 0.07601 0.07908 0.09217 0.10117 0.10622 0.15254 0.15382 0.15898 0.15997 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16057 0.16242 0.16458 0.16544 0.16634 0.19689 0.19713 0.20466 0.21734 0.22451 0.25830 0.27208 0.33121 0.33404 0.33747 0.33955 0.34048 0.34122 0.34142 0.34165 0.34197 0.34279 0.34332 0.34379 0.34407 0.34422 0.34481 0.34530 0.35012 0.35482 0.36179 0.36876 0.38417 0.38523 0.40526 0.44041 RFO step: Lambda=-3.41233094D-07. 1 2 3 0.00205224 0.00000261 0.00000000 0.00000223 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.82055 2.76939 2.76062 2.77023 2.77567 2.75986 2.79081 2.79365 2.10889 2.08996 2.09221 2.10657 2.09545 2.08333 2.10793 2.08939 2.07991 2.10320 2.08947 2.08960 2.10282 2.08305 2.09179 2.09992 1.97251 2.01760 2.10897 2.02039 2.04862 1.98288 1.97110 1.90842 1.89593 1.88887 2.04859 1.86571 1.85003 1.91716 1.91457 1.97997 1.88653 1.87516 1.88782 1.91665 1.90247 1.98732 1.89423 1.87044 1.89054 1.89760 1.92339 1.97555 1.87907 1.89021 1.89538 1.91192 1.90895 1.97489 1.88441 1.88554 1.89595 1.85210 1.94705 1.93797 1.92251 1.90877 1.89515 -1.18393 2.84352 0.84236 -3.10086 1.08823 -1.02835 2.92772 -1.18662 0.88674 -0.77388 1.39497 -2.81486 -0.70494 -2.77620 1.39383 2.96770 0.89643 -1.21672 2.51494 0.44189 -1.67095 -1.18750 3.02263 0.90980 1.12527 -1.04984 -3.13155 -1.22838 2.87970 0.79799 2.99124 0.93556 -1.19070 -0.93323 -2.98890 1.16802 -0.80858 -2.87076 1.29634 3.08563 1.02344 -1.09264 -0.00015 0.00014 -0.00004 -0.00006 0.00003 -0.00003 0.00007 -0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00006 -0.00010 -0.00001 0.00008 -0.00007 -0.00001 -0.00002 0.00002 0.00006 -0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00005 0.00002 0.00007 -0.00002 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00055 0.00017 -0.00017 -0.00015 0.00020 -0.00002 0.00032 0.00011 0.00004 -0.00010 -0.00010 -0.00001 -0.00022 0.00010 0.00003 -0.00025 -0.00007 0.00006 -0.00005 -0.00011 0.00009 -0.00009 -0.00004 0.00005 0.00026 -0.00034 -0.00004 -0.00064 -0.00022 -0.00002 -0.00040 0.00021 -0.00006 0.00020 0.00027 -0.00017 -0.00046 -0.00010 0.00003 -0.00017 0.00013 0.00001 0.00012 -0.00001 0.00008 -0.00041 0.00010 0.00009 0.00017 -0.00031 0.00040 -0.00006 0.00008 0.00028 -0.00039 -0.00006 -0.00023 0.00009 0.00008 0.00032 -0.00020 0.00025 0.00000 -0.00014 0.00014 -0.00006 -0.00018 0.00018 -0.00027 0.00020 -0.00027 -0.00060 -0.00027 0.00052 0.00082 0.00027 -0.00158 -0.00128 -0.00183 0.00072 0.00060 0.00055 0.00252 0.00240 0.00235 -0.00020 -0.00037 -0.00036 -0.00222 -0.00239 -0.00238 -0.00117 -0.00161 -0.00121 -0.00025 -0.00069 -0.00029 0.00081 0.00066 0.00092 0.00005 -0.00009 0.00016 -0.00101 -0.00094 -0.00058 -0.00020 -0.00013 0.00023 -0.00029 0.00018 0.00010 0.00010 0.00010 0.00024 0.00012 -0.00012 0.00010 0.00003 0.00007 0.00007 0.00005 -0.00009 0.00004 0.00007 0.00004 -0.00002 -0.00002 0.00008 0.00011 -0.00003 -0.00001 0.00004 -0.00012 0.00011 -0.00010 -0.00051 -0.00002 0.00012 -0.00047 -0.00009 0.00003 0.00013 0.00022 -0.00020 -0.00009 0.00013 0.00022 -0.00007 0.00002 -0.00021 -0.00008 0.00003 -0.00007 -0.00020 0.00011 0.00010 0.00005 0.00006 -0.00015 -0.00040 0.00021 0.00037 -0.00004 0.00012 0.00020 0.00006 -0.00004 -0.00005 -0.00029 -0.00032 -0.00024 -0.00004 0.00022 0.00014 0.00024 0.00070 0.00047 0.00049 -0.00109 -0.00102 -0.00113 0.00080 0.00093 0.00080 -0.00028 -0.00015 -0.00028 0.00113 0.00090 0.00090 0.00203 0.00180 0.00180 0.00152 0.00142 0.00153 0.00062 0.00052 0.00064 -0.00105 -0.00112 -0.00092 -0.00042 -0.00049 -0.00030 -0.00164 -0.00184 -0.00140 -0.00202 -0.00221 -0.00177 -0.00048 -0.00061 -0.00043 -0.00007 -0.00021 -0.00002 -0.00084 0.00036 -0.00007 -0.00006 0.00031 0.00022 0.00044 -0.00001 0.00014 -0.00008 -0.00004 0.00006 -0.00017 0.00001 0.00006 -0.00018 -0.00003 0.00004 -0.00007 -0.00003 0.00020 -0.00012 -0.00004 0.00008 0.00013 -0.00023 -0.00013 -0.00115 -0.00024 0.00009 -0.00087 0.00012 -0.00003 0.00033 0.00049 -0.00037 -0.00055 0.00003 0.00025 -0.00025 0.00015 -0.00020 0.00003 0.00002 0.00001 -0.00060 0.00020 0.00019 0.00022 -0.00025 0.00024 -0.00046 0.00029 0.00065 -0.00043 0.00005 -0.00002 0.00015 0.00004 0.00027 -0.00049 -0.00007 -0.00024 -0.00017 0.00036 0.00008 0.00006 0.00089 0.00020 0.00069 -0.00136 -0.00161 -0.00140 0.00132 0.00176 0.00107 -0.00187 -0.00143 -0.00212 0.00185 0.00150 0.00144 0.00455 0.00420 0.00415 0.00132 0.00105 0.00117 -0.00160 -0.00186 -0.00175 -0.00222 -0.00273 -0.00213 -0.00067 -0.00118 -0.00058 -0.00084 -0.00117 -0.00048 -0.00196 -0.00230 -0.00161 -0.00149 -0.00155 -0.00101 -0.00027 -0.00034 0.00021 2.81971 2.76975 2.76055 2.77017 2.77598 2.76008 2.79125 2.79365 2.10903 2.08988 2.09217 2.10663 2.09528 2.08334 2.10800 2.08921 2.07989 2.10324 2.08940 2.08956 2.10302 2.08293 2.09175 2.10000 1.97265 2.01737 2.10884 2.01924 2.04838 1.98298 1.97023 1.90854 1.89590 1.88920 2.04908 1.86534 1.84948 1.91720 1.91482 1.97972 1.88667 1.87495 1.88786 1.91667 1.90247 1.98672 1.89444 1.87063 1.89076 1.89735 1.92364 1.97510 1.87935 1.89087 1.89496 1.91198 1.90892 1.97503 1.88445 1.88581 1.89546 1.85204 1.94680 1.93780 1.92286 1.90885 1.89521 -1.18304 2.84373 0.84305 -3.10222 1.08662 -1.02975 2.92904 -1.18486 0.88782 -0.77575 1.39353 -2.81697 -0.70309 -2.77471 1.39527 2.97225 0.90063 -1.21257 2.51626 0.44294 -1.66978 -1.18910 3.02077 0.90805 1.12305 -1.05257 -3.13368 -1.22905 2.87852 0.79741 2.99040 0.93439 -1.19118 -0.93520 -2.99121 1.16641 -0.81006 -2.87231 1.29533 3.08535 1.02311 -1.09244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000036 0.007556 0.002052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.916089e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 9 4 5 6 4 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4926 1.4655 1.4609 1.4659 1.4688 1.4605 1.4768 1.4783 1.116 1.106 1.1071 1.1147 1.1089 1.1025 1.1155 1.1057 1.1006 1.113 1.1057 1.1058 1.1128 1.1023 1.1069 1.1112 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 4 4 7 1 1 1 2 2 3 2 2 2 11 11 12 2 2 2 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 1 23 23 24 1 2 2 2 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 9 9 9 9 9 9 9 5 6 6 7 8 8 2 3 10 3 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 113.0167 115.6 120.8349 115.7599 117.3774 113.6109 112.9356 109.3446 108.6287 108.2241 117.3754 106.8975 105.9988 109.8453 109.6969 113.4441 108.09 107.4386 108.1643 109.8161 109.0033 113.8652 108.5315 107.1682 108.32 108.7248 110.2024 113.1909 107.6625 108.3013 108.5974 109.545 109.3747 113.1527 107.9686 108.0334 108.6297 106.1177 111.5575 111.0377 110.1515 109.3645 108.584 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 9 9 9 4 4 4 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 2 3 10 23 24 25 1 3 10 1 3 10 11 12 13 11 12 13 14 15 16 14 15 16 1 2 10 1 2 10 17 18 19 17 18 19 20 21 22 20 21 -67.8344 162.9219 48.2637 -177.6664 62.3512 -58.9199 167.7463 -67.9883 50.8067 -44.3398 79.9256 -161.2793 -40.3901 -159.0648 79.8606 170.0366 51.3619 -69.7128 144.0955 25.3184 -95.7382 -68.0388 173.1841 52.1275 64.4731 -60.1515 -179.4245 -70.3809 164.9945 45.7214 171.3852 53.6039 -68.2221 -53.4703 -171.2516 66.9224 -46.328 -164.4824 74.2748 176.7933 58.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s1;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417428 0.000000 2.430247 2.455628 0.000000 1.444033 1.487838 1.493245 0.000000 3.729189 1.464467 2.892881 2.459564 0.000000 2.847401 1.462649 2.999316 2.442620 2.401482 0.000000 2.912092 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-0.28720 -1.11232 0.85790 -0.15433 -0.65065 0.33544 -0.80208 -0.36553 -0.41832 0.26522 0.17394 -0.21379 -0.05609 0.02655 -0.09098 0.07402 0.28604 -0.06381 -0.15279 0.02984 -0.06135 -0.05640 0.00216 -0.00968 0.00667 0.04009 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85947 0.93712 0.89109 1.15362 1.04114 1.25579 0.34662 0.22250 0.42207 1.15940 0.83083 0.83641 0.72344 1.09314 0.99571 0.93116 0.29671 0.14840 0.05336 1.15947 0.83075 0.84177 0.73633 0.89691 1.11222 0.99392 0.05109 0.32234 0.13011 1.17456 0.81399 0.75269 0.53783 0.81096 0.76317 0.91131 0.04405 0.02808 0.23684 1.17424 0.81432 0.73632 0.68115 0.95461 0.83364 0.91099 0.20236 0.13453 0.19231 1.17421 0.81425 0.73172 0.69173 0.94516 0.94805 0.81441 0.26632 0.21938 0.09698 1.17421 0.81425 0.73319 0.69382 0.95416 0.94352 0.81204 0.20503 0.22067 0.10627 1.17425 0.81430 0.73643 0.67986 0.83740 0.91788 0.94306 0.12482 0.19396 0.22474 1.17429 0.81432 0.75011 0.65092 0.82572 0.88382 0.95627 0.11683 0.14736 0.19359 0.52501 0.24228 0.51688 0.25605 0.51707 0.26290 0.51561 0.26134 0.51968 0.23488 0.51371 0.23475 0.52134 0.27180 0.51743 0.25796 0.52185 0.25677 0.51574 0.24325 0.51825 0.26117 0.51733 0.25881 0.51610 0.25312 0.51850 0.25876 0.51807 0.24290 0.51954 0.27870 0.1487 -0.0302 -0.1298 0.1997 -56.8822 -55.9559 -55.7728 0.7695 -0.2848 2.1613 -0.6786 0.2477 0.4309 0.7695 -0.2848 2.1613 -10.2476 11.2897 7.4496 10.8737 1.4902 -2.2256 0.0370 2.3732 0.7627 -3.6453 -748.8992 -617.3267 -309.7281 3.4953 -4.2279 14.0327 -7.4859 2.1781 -6.8771 -229.4914 -181.2971 -159.3380 -1.4898 5.3176 -0.8501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s1;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409650 0.000000 2.398612 2.495816 0.000000 1.492573 1.460856 1.460457 0.000000 3.751161 1.465941 3.129576 2.476638 0.000000 2.892635 1.468823 3.320413 2.547786 2.485559 0.000000 2.994490 3.100434 1.476833 2.509506 3.838281 3.283715 0.000000 2.991045 3.786053 1.478338 2.459251 4.351041 4.711065 2.463359 0.000000 1.465500 2.969223 3.703373 2.466978 4.224308 3.444229 4.430130 4.176303 0.000000 2.124856 2.080198 2.068033 1.115977 2.636971 3.423985 3.416539 2.554797 2.620990 0.000000 3.963151 2.114925 3.274395 2.616093 1.105958 3.419362 4.316705 4.195076 4.305236 2.295828 0.000000 4.472217 2.113958 4.186118 3.389671 1.107147 2.693005 4.767275 5.435191 4.698658 3.532849 1.791461 0.000000 4.318040 2.166093 3.094607 2.960102 1.114748 2.889467 3.555120 4.349770 5.056869 3.259232 1.790180 1.799428 0.000000 3.648276 2.119269 4.345971 3.392324 2.821468 1.108862 4.390987 5.709182 3.806801 4.085769 3.745193 2.580267 3.385382 0.000000 2.391994 2.104140 3.377691 2.633429 3.411498 1.102451 3.177090 4.619580 2.986704 3.613400 4.213640 3.727040 3.824517 1.795004 0.000000 3.675214 2.174278 3.494430 3.161169 2.769384 1.115469 3.088705 4.956020 4.458975 4.099521 3.819394 2.982801 2.736421 1.789989 1.797985 0.000000 4.003595 4.044117 2.109949 3.424996 4.531070 4.278392 1.105656 2.655327 5.451916 4.174099 4.927709 5.493048 4.029718 5.371409 4.245210 3.914782 0.000000 3.352147 2.774958 2.124881 2.748183 3.406665 2.620633 1.100643 3.408818 4.659535 3.743155 4.126730 4.179890 3.023481 3.681839 2.722091 2.142119 1.781109 0.000000 2.804099 3.602501 2.171238 2.904319 4.621108 3.543395 1.112968 2.830981 4.234557 3.867394 5.120405 5.482892 4.498396 4.622583 3.077410 3.474329 1.798332 1.797622 0.000000 3.270290 3.941591 2.121733 2.621300 4.330364 5.107444 3.411761 1.105698 4.149255 2.222339 3.902139 5.388608 4.479024 5.993551 5.119582 5.492553 3.658941 4.228404 3.835920 0.000000 4.024670 4.565244 2.119624 3.387402 4.928168 5.425768 2.705728 1.105767 5.267233 3.504477 4.779840 6.032932 4.692001 6.463362 5.400288 5.475446 2.422042 3.666518 3.192241 1.788756 0.000000 2.839419 4.298182 2.171940 2.889542 5.127064 5.042969 2.796955 1.112762 3.990926 3.086419 5.039796 6.163833 5.229008 6.039452 4.705189 5.369222 3.068636 3.828527 2.712652 1.795157 1.801971 0.000000 2.063901 3.936794 4.441519 3.385599 5.267032 4.150065 4.971742 4.766786 1.102304 3.623167 5.399577 5.714309 6.055715 4.481429 3.451658 5.124974 5.978483 5.262292 4.537330 4.832144 5.840000 4.335527 0.000000 2.136608 2.685579 4.154345 2.768667 3.870621 2.962138 4.795912 4.905206 1.106930 2.983948 4.084401 4.098861 4.803204 3.026917 2.669655 4.064013 5.868834 4.773555 4.704688 4.880499 5.961980 4.879051 1.811374 0.000000 2.133478 3.399567 3.950010 2.735793 4.397814 4.214521 4.961549 4.159710 1.111228 2.411271 4.193572 4.908540 5.284230 4.549914 3.944875 5.220831 5.894492 5.296080 4.897510 3.844071 5.259726 4.044732 1.806158 1.801151 0.000000 1.6962454 1.3707555 1.0381158 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= 122 122 122 122 122 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 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= 3741 NPrTT= 18382 LenC2= 3676 LenP2D= 12990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -422.129287751541 -422.191534207217 -0.062246455677 -422.318626642441 -0.127092435224 -422.319866946808 -0.001240304367 -422.322807146259 -0.002940199451 -422.322857650597 -0.000050504338 -422.322866076766 -0.000008426169 -422.322995164360 -0.000129087594 -422.322995336002 -0.000000171642 -422.322995353306 -0.000000017305 -422.322995380858 -0.000000027551 -422.322995381994 -0.000000001137 -422.322995382047 -0.000000000052 -422.322995382045 0.000000000001 -422.322995382052 -0.000000000007 -422.322995382 15 4.207838366986e+02 -2.057144963657e+03 6.778520543045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29230886. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.84855370e-02 -1.18696388e-02 -5.10863870e-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 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019986607 -0.007438193 -0.016822688 -0.019354994 0.009848064 -0.004564403 0.008452513 0.019867013 -0.000251345 -0.002783192 -0.027426103 0.008897247 0.008157901 0.001811706 0.010270845 0.046279800 0.000670069 -0.010797178 -0.026517538 -0.016489035 -0.011026621 -0.006020620 0.002066572 0.011062190 0.011480990 0.013896414 -0.001343912 -0.001177059 -0.001698027 0.010439365 -0.002704194 0.001896234 0.005679802 0.007135735 -0.001190186 -0.002376992 -0.009154056 -0.005547709 -0.002607442 0.010703181 -0.001007798 -0.002094700 -0.008504848 0.002998516 0.002801627 -0.009455010 -0.005910187 -0.002756744 -0.008377641 0.002038965 0.003470263 0.009821096 -0.001682430 -0.002549461 0.007153454 0.004142111 -0.003993840 0.001823155 0.002960942 0.006350663 -0.003161688 -0.005131642 -0.001810795 -0.002431793 0.008889894 -0.004650269 -0.004162766 0.005473388 -0.003449108 0.008389941 -0.004043599 0.001595879 0.004394239 0.001005021 0.010527618 0.046279800 0.010319875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.347753656263 -422.347783894506 -0.000030238243 -422.347783414391 0.000000480115 -422.347784103686 -0.000000689295 -422.347784115587 -0.000000011901 -422.347784117367 -0.000000001780 -422.347784117422 -0.000000000055 -422.347784117416 0.000000000007 -422.347784117 8 4.202209907804e+02 -2.032808741234e+03 6.661248313899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29228691. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 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 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 -18.747541 -13.983032 -13.982450 -9.987955 -9.923108 -9.906134 -9.904241 -9.902869 -9.900938 -0.925441 -0.834453 -0.805128 -0.648344 -0.634985 -0.626828 -0.590499 -0.558050 -0.498754 -0.440780 -0.436383 -0.433481 -0.388620 -0.385946 -0.374774 -0.367080 -0.360635 -0.352914 -0.338958 -0.334212 -0.323356 -0.321421 -0.317041 -0.310740 -0.256819 -0.202303 -0.165189 -0.154111 0.060008 0.086333 0.099525 0.108535 0.110275 0.112212 0.119931 0.127570 0.132908 0.142646 0.149841 0.163262 0.166439 0.175594 0.179830 0.190812 0.199355 0.202081 0.213705 0.220872 0.225156 0.231743 0.242903 0.246640 0.260121 0.272416 0.278068 0.290456 0.303726 0.311216 0.318254 0.336198 0.340172 0.362674 0.374304 0.389668 0.404998 0.414297 0.465714 0.474408 0.486113 0.510199 0.616832 0.634195 0.669211 0.684326 0.727269 0.759069 0.855932 0.864950 0.879448 0.900498 0.918033 0.932101 0.958839 0.972420 1.019708 1.034074 1.035698 1.060227 1.085359 1.087577 1.107740 1.119909 1.132031 1.144271 1.153529 1.171948 1.191365 1.232136 1.250771 1.292873 1.326078 1.491824 1.520640 1.756517 22.467507 22.539409 22.554671 22.597930 22.613616 22.615572 31.529762 31.552235 41.558565 29.118004 22.048709 22.048801 15.962375 15.958798 15.958339 15.958180 15.957900 15.957562 2.307001 1.989067 1.846246 1.543128 1.442172 1.452002 1.624459 1.530259 1.496110 1.295062 1.345001 1.267410 1.205921 1.074286 1.164745 1.276882 1.214300 1.185625 1.042725 1.054862 1.242758 1.244789 1.194288 1.266164 2.108390 2.213385 1.748828 1.765962 1.610000 1.382847 1.348267 1.399999 1.176977 1.375982 1.124789 1.502697 1.196043 1.237334 1.187233 1.810459 1.039931 1.030437 1.226742 1.085628 1.271611 1.403546 1.296273 1.578394 1.189757 1.308631 1.441457 1.431512 1.754390 1.679954 1.730264 1.558685 1.471703 1.166814 1.225232 1.782671 1.389510 1.694163 2.265436 2.667731 2.923111 2.858773 1.533493 1.889832 1.881559 1.743580 2.153747 2.280951 2.427386 2.599796 2.337095 2.585970 2.914988 2.837492 2.943672 2.935726 2.709456 2.879422 2.980091 2.724335 2.838003 2.642523 2.655387 2.646910 2.547108 2.554262 2.604197 2.593480 2.674516 2.623103 2.676988 2.626262 2.854456 2.772892 2.652098 2.831999 2.722701 3.984094 4.143028 5.190732 57.382885 57.389840 57.389272 57.397024 57.399334 57.398209 80.074664 80.070525 105.845508 4.202209907804D+02 PT900.300S Thu Jun 8 23:54:12 2017 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 O N N C C C C C C H H H H H H H H H H H H H H H H -0.261715 -0.068557 -0.074921 -0.073494 -0.634470 -0.702212 -0.657171 -0.646704 -0.513228 0.232715 0.227065 0.220032 0.223058 0.245439 0.251541 0.206865 0.224615 0.221380 0.241011 0.220583 0.223865 0.230783 0.222740 0.239028 0.201752 0.00000 -9.90613 -9.90424 -9.90287 -9.90094 -0.92544 -0.83445 -0.80513 -0.64834 -0.63498 -0.62683 -0.59050 -0.55805 -0.49875 -0.44078 -0.43638 -0.43348 -0.38862 -0.38595 -0.37477 -0.36708 -0.36064 -0.35291 -0.33896 -0.33421 -0.32336 -0.32142 -0.31704 -0.31074 -0.25682 -0.20230 -0.16519 -0.15411 0.06001 0.08633 0.09953 0.10853 0.11027 0.11221 0.11993 0.12757 0.13291 0.14265 0.14984 0.16326 0.16644 0.17559 0.17983 0.19081 0.19935 0.20208 0.21370 0.22087 0.22516 0.23174 0.24290 0.24664 0.26012 0.27242 0.27807 0.29046 0.30373 0.31122 0.31825 0.33620 0.34017 0.36267 0.37430 0.38967 0.40500 0.41430 0.46571 0.47441 0.48611 0.51020 0.61683 0.63420 0.66921 0.68433 0.72727 0.75907 0.85593 0.86495 0.87945 0.90050 0.91803 0.93210 0.95884 0.97242 1.01971 1.03407 1.03570 1.06023 1.08536 1.08758 1.10774 1.11991 1.13203 1.14427 1.15353 1.17195 1.19136 1.23214 1.25077 1.29287 1.32608 1.49182 1.52064 1.75652 22.46751 22.53941 22.55467 22.59793 22.61362 22.61557 31.52976 31.55224 41.55857 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 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 -18.74754 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0.03337 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85934 0.94490 0.91214 1.16823 1.02593 1.20745 0.37317 0.24518 0.42577 1.15919 0.83118 0.81464 0.68159 1.07231 1.03786 0.95922 0.25917 0.19835 0.09107 1.15934 0.83097 0.82888 0.70495 0.89996 1.13971 0.99301 0.05277 0.34276 0.14159 1.17459 0.81403 0.75312 0.53143 0.81200 0.75703 0.90603 0.02673 0.03941 0.19336 1.17429 0.81440 0.73490 0.68236 0.94166 0.85374 0.88131 0.20904 0.14672 0.16635 1.17427 0.81439 0.73088 0.69447 0.91545 0.94969 0.81434 0.21655 0.21935 0.11268 1.17427 0.81433 0.73260 0.69739 0.94524 0.92789 0.80865 0.20152 0.21195 0.10960 1.17429 0.81435 0.73502 0.68185 0.84873 0.90803 0.91813 0.13535 0.19028 0.19585 1.17437 0.81432 0.74787 0.66444 0.83853 0.86382 0.92635 0.13597 0.14815 0.19290 0.51786 0.27824 0.51285 0.27023 0.51286 0.27515 0.51027 0.27543 0.51313 0.26812 0.50859 0.23376 0.51319 0.29472 0.51318 0.27513 0.51645 0.25152 0.50933 0.26862 0.51362 0.27530 0.51328 0.27138 0.50949 0.26912 0.51438 0.26120 0.51198 0.25785 0.51303 0.29109 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 O N N C C C C C C H H H H H H H H H H H H H H H H -0.294531 -0.104577 -0.093947 -0.007730 -0.604755 -0.642062 -0.623437 -0.601866 -0.506733 0.203901 0.216924 0.211984 0.214296 0.218748 0.257653 0.192091 0.211689 0.232030 0.222049 0.211074 0.215343 0.221384 0.224427 0.230165 0.195879 0.00000 1.82632807e-01 -5.58532889e-02 1.80430334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4642 -0.1420 0.4586 0.6678 -54.9736 -56.6272 -56.2546 0.6225 -0.2244 2.4288 0.9782 -0.6754 -0.3028 0.6225 -0.2244 2.4288 -3.3736 14.9608 14.8405 9.4067 1.4899 0.9431 0.3778 2.3995 3.6436 -3.1833 -823.5207 -623.8841 -334.9824 16.5766 -2.1948 28.1806 -9.6026 0.2826 -7.4579 -244.4972 -201.5130 -162.9577 -2.0745 3.7357 3.2182 0 -422.3477841 8.191E-9 7.091E-5 0.7273018,-0.5021681,-0.2251337,0.4628503,-0.1668475,1.8057316 C01 [X(C6H16N2O1)] 0.1826328 -0.0558533 0.1804303 @ -0.000127197 -0.000204725 0.000047422 -0.000021683 0.000122349 0.000131297 -0.000013944 0.000103159 0.000239487 0.000057245 0.000019612 -0.000241405 0.000060539 0.000040899 -0.000072662 0.000092176 -0.000047268 -0.000050875 -0.000118945 -0.000060436 -0.000120345 0.000100320 -0.000091787 -0.000025033 0.000169752 0.000132685 0.000008372 -0.000019301 -0.000021999 0.000037014 -0.000030336 -0.000018666 -0.000010069 -0.000018119 -0.000003369 0.000011417 -0.000020231 -0.000014331 -0.000002373 -0.000043407 -0.000022389 0.000020428 -0.000003681 -0.000001831 0.000013691 -0.000033272 -0.000019669 0.000009140 0.000044227 0.000010782 0.000050621 0.000007582 0.000027820 -0.000028215 0.000051334 0.000025475 0.000016408 -0.000012272 -0.000005842 -0.000013711 -0.000017879 0.000042440 -0.000022745 -0.000056204 0.000048390 -0.000036446 -0.000007745 -0.000030198 0.000015779 -0.000022890 -0.000030344 0.000008068 -0.000016070 -0.000000758 0.000014736 116.077 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s1;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000070908 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s1;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10595.inp" -scrdir="/scratch/" chk=000070908-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 000070908 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000101 0.023606 0.006920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.393940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.1151374869 122 280 122 37 37 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 0 116.077 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s1;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409649 0.000000 2.398611 2.495815 0.000000 1.492573 1.460856 1.460456 0.000000 3.751160 1.465941 3.129576 2.476638 0.000000 2.892635 1.468823 3.320412 2.547786 2.485559 0.000000 2.994490 3.100434 1.476833 2.509506 3.838282 3.283716 0.000000 2.991046 3.786053 1.478338 2.459251 4.351041 4.711065 2.463359 0.000000 1.465500 2.969223 3.703372 2.466979 4.224309 3.444228 4.430130 4.176303 0.000000 2.124855 2.080198 2.068033 1.115977 2.636971 3.423985 3.416540 2.554798 2.620990 0.000000 3.963151 2.114925 3.274395 2.616092 1.105958 3.419362 4.316706 4.195077 4.305236 2.295828 0.000000 4.472217 2.113957 4.186117 3.389670 1.107147 2.693005 4.767276 5.435190 4.698658 3.532849 1.791461 0.000000 4.318039 2.166093 3.094606 2.960102 1.114748 2.889467 3.555120 4.349770 5.056869 3.259232 1.790180 1.799428 0.000000 3.648276 2.119270 4.345971 3.392324 2.821469 1.108862 4.390988 5.709183 3.806802 4.085770 3.745193 2.580267 3.385382 0.000000 2.391994 2.104140 3.377691 2.633430 3.411498 1.102451 3.177090 4.619581 2.986705 3.613400 4.213640 3.727040 3.824517 1.795004 0.000000 3.675213 2.174278 3.494429 3.161168 2.769384 1.115469 3.088705 4.956020 4.458974 4.099521 3.819394 2.982801 2.736421 1.789989 1.797984 0.000000 4.003595 4.044116 2.109949 3.424995 4.531069 4.278392 1.105656 2.655326 5.451916 4.174098 4.927709 5.493047 4.029717 5.371409 4.245210 3.914782 0.000000 3.352146 2.774957 2.124881 2.748182 3.406664 2.620633 1.100644 3.408818 4.659535 3.743155 4.126729 4.179889 3.023480 3.681839 2.722091 2.142118 1.781109 0.000000 2.804099 3.602501 2.171238 2.904319 4.621108 3.543396 1.112968 2.830981 4.234558 3.867394 5.120406 5.482892 4.498396 4.622584 3.077411 3.474328 1.798332 1.797623 0.000000 3.270290 3.941592 2.121734 2.621300 4.330364 5.107444 3.411762 1.105699 4.149255 2.222339 3.902140 5.388608 4.479025 5.993553 5.119583 5.492553 3.658941 4.228405 3.835921 0.000000 4.024670 4.565245 2.119625 3.387402 4.928169 5.425768 2.705728 1.105767 5.267233 3.504477 4.779840 6.032932 4.692001 6.463363 5.400288 5.475446 2.422042 3.666518 3.192241 1.788757 0.000000 2.839419 4.298182 2.171940 2.889543 5.127064 5.042970 2.796955 1.112762 3.990927 3.086420 5.039797 6.163833 5.229008 6.039453 4.705189 5.369221 3.068636 3.828528 2.712652 1.795157 1.801971 0.000000 2.063902 3.936794 4.441519 3.385599 5.267032 4.150065 4.971743 4.766786 1.102304 3.623167 5.399577 5.714309 6.055715 4.481429 3.451658 5.124974 5.978483 5.262291 4.537331 4.832144 5.840000 4.335527 0.000000 2.136608 2.685579 4.154345 2.768667 3.870621 2.962138 4.795912 4.905207 1.106931 2.983949 4.084400 4.098860 4.803204 3.026917 2.669654 4.064012 5.868833 4.773554 4.704689 4.880500 5.961980 4.879052 1.811374 0.000000 2.133477 3.399568 3.950009 2.735793 4.397814 4.214520 4.961549 4.159710 1.111228 2.411271 4.193572 4.908540 5.284230 4.549915 3.944875 5.220831 5.894491 5.296079 4.897510 3.844071 5.259726 4.044732 1.806157 1.801152 0.000000 C6H16N2O 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 0 116.077 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(7,8)/rA:25ONNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s1;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6962455 1.3707554 1.0381158 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= 3741 NPrTT= 18382 LenC2= 3676 LenP2D= 12990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -422.162936986500 -422.219353058205 -0.056416071704 -422.341210474411 -0.121857416206 -422.343418074168 -0.002207599757 -422.347578143264 -0.004160069096 -422.347714562841 -0.000136419577 -422.347719879061 -0.000005316221 -422.347748681939 -0.000028802877 -422.347748821121 -0.000000139182 -422.347748832473 -0.000000011352 -422.347748862188 -0.000000029716 -422.347748863637 -0.000000001449 -422.347748863677 -0.000000000040 -422.347748863686 -0.000000000010 -422.347748863678 0.000000000009 -422.347748864 15 4.202211331694e+02 -2.032808999152e+03 6.661249796320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29228899. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29233065. 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= 7503 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= 4.03D-15 1.28D-09 XBig12= 7.36D+01 1.62D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 7.12D+00 4.84D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 1.54D-02 1.63D-02. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 1.74D-06 1.35D-04. 28 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 5.93D-11 7.20D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 1.31D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 331 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.907 -0.650 85.878 -1.510 -1.060 76.428 131.321 -1.183 128.915 -1.487 -0.350 121.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT714.100S Thu Jun 8 23:57:15 2017 -18.74755 -13.98303 -13.98244 -9.98795 -9.92311 -9.90613 -9.90423 -9.90287 -9.90094 -0.92544 -0.83445 -0.80512 -0.64834 -0.63498 -0.62683 -0.59050 -0.55805 -0.49875 -0.44077 -0.43638 -0.43348 -0.38862 -0.38594 -0.37477 -0.36708 -0.36064 -0.35291 -0.33896 -0.33421 -0.32335 -0.32142 -0.31704 -0.31074 -0.25682 -0.20231 -0.16519 -0.15410 0.06002 0.08633 0.09953 0.10855 0.11028 0.11222 0.11993 0.12757 0.13291 0.14266 0.14986 0.16326 0.16645 0.17561 0.17984 0.19083 0.19936 0.20210 0.21371 0.22089 0.22518 0.23176 0.24292 0.24665 0.26013 0.27241 0.27807 0.29049 0.30374 0.31123 0.31826 0.33621 0.34018 0.36268 0.37431 0.38967 0.40501 0.41430 0.46572 0.47441 0.48615 0.51029 0.61686 0.63416 0.66924 0.68436 0.72728 0.75909 0.85593 0.86495 0.87946 0.90051 0.91804 0.93211 0.95885 0.97242 1.01971 1.03408 1.03571 1.06024 1.08537 1.08759 1.10774 1.11991 1.13204 1.14427 1.15353 1.17195 1.19136 1.23214 1.25077 1.29289 1.32608 1.49184 1.52065 1.75654 22.46752 22.53941 22.55468 22.59794 22.61363 22.61557 31.52977 31.55225 41.55856 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 O N N C C C C C C H H H H H H H H H H H H H H H H -0.294642 -0.104803 -0.094110 -0.007063 -0.604652 -0.642010 -0.623369 -0.601779 -0.506834 0.203729 0.216892 0.211972 0.214271 0.218732 0.257622 0.192069 0.211664 0.232022 0.222016 0.211043 0.215330 0.221360 0.224447 0.230206 0.195889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.294642 -0.104803 -0.094110 0.196665 0.038483 0.026413 0.042334 0.045953 0.143707 0.00000 -1.87033710e-01 -2.55487184e-02 -1.82799525e-01 9.09074415e+01 -6.49724893e-01 8.58779472e+01 -1.51017853e+00 -1.05973693e+00 7.64275733e+01 -23.3823 -9.1690 -0.0009 -0.0008 -0.0005 12.4803 49.1910 84.2100 98.5654 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 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