Gaussian 09 GINC-KIMIK2075 CBGUSER 000293286 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.10669999999988 0 1 AuxInfo=1/0/N:16,13,12,11,15,10,8,9,14,6,7,4,1,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s6;s7s8;s9;s8;s10;s11s12;s1s5s10;s4s6;s15;s11;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5728.inp" -scrdir="/scratch/" chk=000293286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 15 16 16 16 14 24 7 7 15 14 8 15 20 9 9 11 10 12 14 13 17 13 18 19 16 21 22 23 1.3718 0.9988 1.2187 1.2317 1.2095 1.2047 1.405 1.4344 1.049 1.4615 1.4252 1.4249 1.4228 1.3799 1.5044 1.3774 1.1017 1.4146 1.0916 1.0941 1.4964 1.1011 1.1047 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 15 2 2 3 6 6 9 7 7 8 9 9 12 8 8 13 10 10 13 11 11 12 1 1 5 4 4 6 15 15 15 21 21 22 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 24 15 20 20 3 9 9 9 11 11 8 10 10 12 14 14 13 17 17 13 18 18 12 19 19 5 10 10 6 16 16 21 22 23 22 23 23 112.3286 126.8757 116.2709 116.8534 123.0052 118.3651 118.6284 120.6833 120.8524 118.4643 123.2116 117.9167 118.8712 121.6138 121.1477 117.2351 121.1246 119.1334 119.742 119.2588 121.0857 119.6552 120.6588 120.2228 119.1183 121.6572 109.417 128.6989 122.1948 125.0387 112.7665 112.7857 110.082 112.7938 106.7287 107.3437 106.7447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 15 15 20 20 8 8 20 20 2 2 3 3 6 6 11 11 6 6 9 9 7 7 8 8 9 9 14 14 9 9 12 12 8 8 17 17 10 10 18 18 4 4 4 6 6 6 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 5 10 9 11 9 11 4 16 4 16 8 10 8 10 7 10 7 10 13 17 13 17 12 14 12 14 13 18 13 18 1 5 1 5 12 19 12 19 11 19 11 19 21 22 23 21 22 23 -8.1534 176.8724 -177.9837 1.9599 2.1065 -177.9499 -0.0444 179.9447 179.865 -0.146 173.9754 -5.7687 -5.6334 174.6225 1.283 -178.9752 -178.6619 1.0799 179.4616 -0.5221 -0.5936 179.4227 178.8723 -0.4388 -0.8832 179.8056 0.1568 -179.6518 179.4938 -0.3148 -79.1669 106.3159 101.4929 -73.0244 -0.1353 179.9802 179.8483 -0.0362 0.3617 -179.7525 -179.8269 0.0588 119.0348 -0.0424 -119.1451 -60.9539 179.9689 60.8662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5731 LenP2D= 19447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.26D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00812 0.01116 0.01238 0.01419 0.01551 0.01616 0.01658 0.01730 0.01880 0.02022 0.02072 0.02111 0.02132 0.02222 0.03638 0.03743 0.06528 0.07320 0.07516 0.09770 0.14648 0.14967 0.15975 0.15998 0.16016 0.16039 0.16128 0.16357 0.20423 0.21170 0.22296 0.23323 0.23917 0.24959 0.24974 0.25011 0.25210 0.26302 0.28646 0.30748 0.31999 0.32640 0.33162 0.33503 0.33582 0.33598 0.34349 0.34623 0.36627 0.38341 0.40056 0.41003 0.42067 0.43106 0.45412 0.47231 0.47876 0.49094 0.50568 0.58291 0.68761 0.91301 0.97946 1.01437 1.02725 RFO step: Lambda=-5.36051159D-07. 1 2 3 0.00175598 0.00000117 0.00000000 0.00000077 0.00000022 0.00000022 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 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 2.64008 1.88053 2.43045 2.47724 2.38526 2.35919 2.65016 2.66429 1.95702 2.77437 2.72096 2.69952 2.69189 2.65536 2.84126 2.64927 2.06186 2.67687 2.06636 2.06846 2.87911 2.08890 2.07681 2.08915 1.91325 2.24418 1.97863 2.06033 2.13176 2.07160 2.07932 2.10160 2.12833 2.05305 2.10914 2.05505 2.11400 2.08609 2.16202 2.03343 2.10468 2.05766 2.12072 2.09032 2.07812 2.11461 2.11528 2.08001 2.08769 2.15036 1.94395 2.18185 2.16259 2.15002 1.97057 1.93796 1.90026 1.93861 1.90370 1.87998 1.90275 -0.15036 3.11269 -3.01127 0.10798 0.14123 -3.02271 -0.00242 -3.14136 3.12783 -0.01111 2.64687 -0.38867 -0.46135 2.78630 0.16280 -3.08845 -2.95739 0.07455 -3.13893 -0.01415 -0.01909 3.10569 2.95443 -0.25108 -0.08080 2.99688 0.03013 -3.12899 -3.05217 0.07190 -0.87893 2.38674 2.20052 -0.81699 -0.03023 3.13326 3.12879 0.00910 0.02503 -3.13855 -3.09866 0.02093 2.09549 -0.00067 -2.09608 -1.04873 3.13829 1.04289 -0.00001 -0.00001 0.00013 -0.00026 0.00020 0.00008 0.00012 -0.00004 -0.00001 0.00003 0.00015 -0.00001 0.00010 0.00009 -0.00010 0.00005 -0.00003 -0.00005 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00009 0.00004 -0.00001 0.00000 0.00001 -0.00008 0.00008 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00006 0.00001 -0.00006 0.00009 -0.00012 0.00003 0.00004 -0.00006 0.00004 0.00001 -0.00003 0.00000 0.00005 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00004 0.00008 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00011 0.00012 0.00008 -0.00001 0.00004 -0.00007 0.00011 -0.00028 0.00018 -0.00002 0.00013 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 -0.00020 0.00015 -0.00013 0.00001 0.00012 -0.00007 0.00006 0.00001 0.00011 -0.00001 -0.00008 0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00000 0.00001 0.00006 -0.00008 0.00009 -0.00017 0.00008 0.00003 -0.00010 0.00003 0.00003 -0.00003 0.00003 -0.00010 -0.00006 -0.00032 -0.00040 -0.00016 -0.00024 0.00013 -0.00005 -0.00003 -0.00021 0.00084 0.00061 0.00086 0.00063 -0.00033 -0.00009 -0.00026 -0.00001 0.00005 0.00007 -0.00003 -0.00001 0.00026 0.00041 0.00001 0.00017 0.00004 0.00004 -0.00011 -0.00011 -0.00145 -0.00141 -0.00130 -0.00126 0.00007 0.00008 0.00005 0.00006 -0.00007 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00008 0.00009 0.00009 0.00009 0.00001 0.00001 0.00012 -0.00038 0.00020 0.00012 0.00018 -0.00025 -0.00008 0.00041 0.00016 -0.00004 0.00007 0.00030 -0.00039 0.00008 -0.00004 -0.00021 -0.00001 0.00003 0.00015 -0.00002 -0.00002 0.00001 -0.00029 -0.00003 -0.00022 0.00026 -0.00012 0.00005 0.00005 -0.00015 0.00016 -0.00001 -0.00014 0.00014 0.00010 -0.00017 0.00035 -0.00016 -0.00004 0.00014 -0.00010 0.00005 -0.00010 0.00005 0.00011 -0.00018 0.00007 0.00011 0.00023 -0.00019 0.00018 -0.00037 0.00019 0.00009 -0.00034 0.00013 0.00011 -0.00003 0.00004 0.00060 -0.00072 0.00047 0.00039 -0.00072 -0.00080 -0.00086 -0.00060 0.00038 0.00063 -0.00139 -0.00248 -0.00090 -0.00198 -0.00176 -0.00065 -0.00170 -0.00058 0.00022 -0.00011 0.00014 -0.00018 0.00165 0.00196 0.00058 0.00089 -0.00012 -0.00006 -0.00043 -0.00037 0.00210 0.00072 0.00240 0.00103 0.00030 0.00016 0.00064 0.00050 -0.00032 -0.00018 -0.00038 -0.00024 0.00034 0.00036 0.00045 0.00009 0.00011 0.00020 -0.00004 0.00003 0.00023 -0.00026 0.00028 0.00011 0.00022 -0.00032 0.00003 0.00013 0.00034 -0.00006 0.00021 0.00030 -0.00041 0.00008 -0.00006 -0.00025 -0.00002 0.00003 0.00017 -0.00002 -0.00004 0.00000 -0.00034 0.00002 -0.00042 0.00041 -0.00025 0.00006 0.00018 -0.00022 0.00021 0.00000 -0.00002 0.00012 0.00003 -0.00016 0.00040 -0.00022 -0.00004 0.00014 -0.00011 0.00007 -0.00009 0.00002 0.00015 -0.00022 0.00007 0.00012 0.00029 -0.00026 0.00027 -0.00054 0.00027 0.00013 -0.00044 0.00017 0.00014 -0.00006 0.00007 0.00049 -0.00078 0.00015 -0.00001 -0.00089 -0.00104 -0.00073 -0.00065 0.00035 0.00042 -0.00055 -0.00187 -0.00003 -0.00135 -0.00210 -0.00073 -0.00195 -0.00059 0.00027 -0.00004 0.00011 -0.00019 0.00190 0.00237 0.00059 0.00106 -0.00009 -0.00002 -0.00055 -0.00048 0.00065 -0.00069 0.00110 -0.00023 0.00037 0.00024 0.00068 0.00055 -0.00039 -0.00026 -0.00045 -0.00033 0.00025 0.00028 0.00037 0.00018 0.00021 0.00029 2.64004 1.88055 2.43068 2.47698 2.38555 2.35929 2.65037 2.66397 1.95704 2.77450 2.72130 2.69946 2.69210 2.65566 2.84085 2.64935 2.06180 2.67663 2.06635 2.06849 2.87928 2.08888 2.07677 2.08915 1.91291 2.24420 1.97821 2.06073 2.13151 2.07166 2.07950 2.10138 2.12855 2.05305 2.10912 2.05517 2.11403 2.08593 2.16241 2.03322 2.10464 2.05780 2.12061 2.09039 2.07803 2.11463 2.11543 2.07979 2.08776 2.15048 1.94424 2.18158 2.16285 2.14948 1.97084 1.93809 1.89982 1.93878 1.90384 1.87992 1.90283 -0.14986 3.11190 -3.01112 0.10797 0.14034 -3.02375 -0.00314 3.14117 3.12818 -0.01069 2.64632 -0.39053 -0.46138 2.78495 0.16070 -3.08918 -2.95934 0.07396 -3.13866 -0.01419 -0.01898 3.10550 2.95633 -0.24870 -0.08021 2.99794 0.03004 -3.12901 -3.05272 0.07142 -0.87828 2.38605 2.20162 -0.81723 -0.02986 3.13350 3.12947 0.00965 0.02465 -3.13882 -3.09912 0.02061 2.09574 -0.00039 -2.09571 -1.04855 3.13850 1.04318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000053 0.009860 0.001756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.958600e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 15 16 16 16 14 24 7 7 15 14 8 15 20 9 9 11 10 12 14 13 17 13 18 19 16 21 22 23 1.3971 0.9951 1.2861 1.3109 1.2622 1.2484 1.4024 1.4099 1.0356 1.4681 1.4399 1.4285 1.4245 1.4052 1.5035 1.4019 1.0911 1.4165 1.0935 1.0946 1.5236 1.1054 1.099 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 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 14 8 8 15 2 2 3 6 6 9 7 7 8 9 9 12 8 8 13 10 10 13 11 11 12 1 1 5 4 4 6 15 15 15 21 21 22 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 24 15 20 20 3 9 9 9 11 11 8 10 10 12 14 14 13 17 17 13 18 18 12 19 19 5 10 10 6 16 16 21 22 23 22 23 23 109.6211 128.5818 113.3674 118.048 122.1406 118.6942 119.1363 120.4128 121.9444 117.631 120.8448 117.7455 121.1235 119.524 123.8743 116.5072 120.5893 117.8952 121.5083 119.7668 119.0674 121.158 121.1968 119.1758 119.6156 123.2066 111.3804 125.0106 123.9071 123.1872 112.9056 111.0371 108.877 111.0744 109.0738 107.7152 109.0198 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 24 24 15 15 20 20 8 8 20 20 2 2 3 3 6 6 11 11 6 6 9 9 7 7 8 8 9 9 14 14 9 9 12 12 8 8 17 17 10 10 18 18 4 4 4 6 6 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 14 14 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 5 10 9 11 9 11 4 16 4 16 8 10 8 10 7 10 7 10 13 17 13 17 12 14 12 14 13 18 13 18 1 5 1 5 12 19 12 19 11 19 11 19 21 22 23 21 22 -8.6148 178.3437 -172.5329 6.1867 8.092 -173.1884 -0.1385 180.0134 179.2115 -0.6366 151.6547 -22.2689 -26.4334 159.6431 9.3279 -176.955 -169.4458 4.2714 -179.8474 -0.8108 -1.0937 177.9428 169.2762 -14.3856 -4.6296 171.7086 1.7262 -179.2776 -174.8767 4.1194 -50.359 136.7502 126.0805 -46.8103 -1.7323 179.5226 179.2665 0.5214 1.4343 -179.826 -177.5403 1.1994 120.0628 -0.0386 -120.0963 -60.0878 179.8108 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.10669999999988 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164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81542 -18.81477 -18.80876 -18.77300 -18.77031 -14.24143 -14.05686 -10.05030 -10.03444 -10.00141 -9.98927 -9.96009 -9.94017 -9.93645 -9.92913 -9.91911 -1.19143 -1.04203 -1.01940 -1.01051 -0.95494 -0.89056 -0.82779 -0.76479 -0.73615 -0.69962 -0.66180 -0.62650 -0.59144 -0.57561 -0.54084 -0.52091 -0.51042 -0.50468 -0.48498 -0.46718 -0.45424 -0.44208 -0.43605 -0.43468 -0.41714 -0.39353 -0.38997 -0.38312 -0.37076 -0.36526 -0.36081 -0.35038 -0.33587 -0.31082 -0.29782 -0.28212 -0.27848 -0.27294 -0.26327 -0.24485 -0.23360 -0.22849 -0.13898 -0.07658 -0.05878 -0.04164 -0.02809 0.03556 0.05252 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85942 0.95159 0.87502 1.11031 1.21993 1.13345 0.33369 0.45317 0.33743 1.13260 0.85890 0.98274 0.92218 0.96977 1.32490 1.05646 0.15736 0.39670 0.34655 1.13255 0.85900 0.97294 0.92123 1.08933 1.19770 1.07947 0.25465 0.34428 0.38274 1.13242 0.85925 0.97162 0.83691 1.31645 1.10135 1.00218 0.41441 0.20552 0.36512 1.13247 0.85919 0.97607 0.83751 1.17333 1.06185 1.17162 0.29880 0.36136 0.30285 1.15918 0.83106 0.82288 0.77401 0.95659 1.01677 1.13193 0.09718 0.21964 0.47664 1.15947 0.83054 0.89776 0.56328 0.96842 1.02548 0.99553 0.02110 0.19724 0.28655 1.17438 0.81395 0.76809 0.30545 0.86167 0.92606 0.78708 -0.08354 -0.09796 0.18434 1.17423 0.81384 0.75119 0.41439 0.93677 0.77840 0.90043 -0.04025 0.02558 0.23297 1.17428 0.81386 0.76107 0.38354 0.89658 0.94220 0.79143 -0.19129 -0.10414 0.19621 1.17432 0.81403 0.75251 0.55975 0.98688 0.89110 0.76382 0.11240 0.02924 0.22552 1.17433 0.81404 0.75180 0.56029 0.94413 0.92176 0.77312 0.16860 0.05211 0.23121 1.17441 0.81402 0.75904 0.54599 0.92487 0.95966 0.72576 -0.03794 0.14326 0.22580 1.17454 0.81375 0.80560 0.24874 0.90972 0.75483 0.81210 0.16018 0.20175 0.08522 1.17455 0.81410 0.79951 0.21834 0.85897 0.90493 0.72736 0.08163 0.02932 0.14648 1.17414 0.81430 0.72448 0.72567 0.91938 0.90702 0.93503 0.21283 0.18869 0.21101 0.49664 0.18174 0.51365 0.22303 0.51434 0.23975 0.46380 0.16654 0.50450 0.24229 0.50280 0.23172 0.50452 0.24278 0.46809 0.14311 1.9782 -0.8282 1.4266 2.5758 -88.8200 -89.4689 -94.6088 12.5054 -7.7327 0.8474 2.1459 1.4970 -3.6429 12.5054 -7.7327 0.8474 -12.4028 -47.4030 0.0821 -5.8832 54.2059 43.6020 6.5902 10.3948 0.4104 -5.1180 -3186.1467 -1146.5481 -185.4906 97.9796 -187.1457 1.3566 -8.8925 -4.4520 -11.5454 -742.8676 -608.3906 -230.7378 17.3805 -4.4985 -21.1255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:16,13,12,11,15,10,8,9,14,6,7,4,1,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s6;s7s8;s9;s8;s10;s11s12;s1s5s10;s4s6;s15;s11;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758204 0.000000 3.971094 2.272997 0.000000 7.271308 6.349933 4.972413 0.000000 2.328252 3.417636 5.264141 7.789270 0.000000 5.260798 4.137792 2.630538 2.359335 6.098380 0.000000 2.996023 1.286140 1.310900 5.184397 3.985142 2.909920 0.000000 4.323557 3.637357 2.897627 2.988992 4.896603 1.402403 2.529093 0.000000 3.001034 2.371237 2.397493 4.411199 3.645375 2.466655 1.468131 1.439871 0.000000 2.396650 2.790289 3.643854 5.398497 2.443972 3.771583 2.476247 2.494542 1.424488 0.000000 4.994283 4.760893 4.319027 2.879464 5.165731 2.475352 3.805104 1.428525 2.453933 2.840567 0.000000 3.488524 4.148041 4.833038 5.315838 2.995276 4.265127 3.761309 2.862915 2.444665 1.405155 2.455466 0.000000 4.660933 4.950849 5.091685 4.216218 4.388821 3.749946 4.267262 2.458530 2.810661 2.440791 1.401934 1.416541 0.000000 1.397068 2.671766 4.197019 6.856380 1.248428 5.044752 2.963649 3.894031 2.584045 1.503529 4.338140 2.474044 3.787269 0.000000 6.636957 5.496365 3.870475 1.262228 7.394106 1.409880 4.293878 2.533892 3.812341 5.023506 3.042028 5.271951 4.441299 6.377925 0.000000 7.529007 6.128336 4.163314 2.453519 8.503659 2.445627 4.961754 3.811599 4.875084 6.214538 4.535547 6.652494 5.926833 7.443872 1.523562 0.000000 6.048661 5.710232 4.990930 2.126763 6.241290 2.690531 4.680506 2.165551 3.436736 3.931596 1.091092 3.451023 2.180538 5.428755 2.707620 4.220633 0.000000 3.728742 4.801419 5.776039 6.324484 2.749990 5.358223 4.627928 3.956151 3.432206 2.159427 3.448439 1.093473 2.192059 2.637671 6.347941 7.742128 4.360814 0.000000 5.567535 6.009479 6.169248 4.624388 5.084245 4.630568 5.359795 3.444542 3.905144 3.429889 2.158627 2.176504 1.094582 4.648876 5.100494 6.619735 2.505907 2.523351 0.000000 5.044836 3.677883 1.779666 3.257690 6.129312 1.035608 2.456176 2.047264 2.563252 3.978363 3.355793 4.761055 4.503950 5.031687 2.105550 2.537507 3.702253 5.833514 5.468466 0.000000 7.589278 5.824289 3.925183 3.176638 8.478603 2.740669 4.787575 4.091525 4.955862 6.339158 4.983713 6.916745 6.326440 7.475556 2.179971 1.105399 4.806573 8.005355 7.091288 2.577208 0.000000 8.550166 7.186882 5.260246 2.570094 9.452823 3.370992 6.022955 4.653931 5.834024 7.121221 5.144096 7.419498 6.544019 8.414588 2.147672 1.098999 4.617358 8.493930 7.107175 3.609732 1.795462 0.000000 7.373000 6.172841 4.018254 3.177335 8.629801 2.738826 4.977618 4.089939 5.011019 6.364805 4.936413 6.908989 6.290914 7.491643 2.180539 1.105530 4.725426 7.990730 7.036430 2.566404 1.785444 1.794967 0.000000 0.995132 3.242000 4.695761 8.253530 2.421890 6.207307 3.757001 5.294892 3.936437 3.264634 5.957601 4.282622 5.541529 1.968702 7.595697 8.439461 7.021596 4.341806 6.399693 5.929498 8.446349 9.477844 8.257965 0.000000 0.9849338 0.3533567 0.2721468 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5727 LenP2D= 19395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.70D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -831.825026488983 -831.848706855884 -0.023680366900 -829.542714790752 2.305992065132 -831.958832533443 -2.416117742691 -832.145737774474 -0.186905241031 -832.014813376540 0.130924397935 -832.255393486855 -0.240580110315 -832.301675752367 -0.046282265512 -832.304105229329 -0.002429476963 -832.305043316251 -0.000938086922 -832.305066841612 -0.000023525360 -832.305069955997 -0.000003114385 -832.305087913834 -0.000017957837 -832.305072348207 0.000015565627 -832.305089304806 -0.000016956599 -832.305090086401 -0.000000781595 -832.305090195106 -0.000000108705 -832.305090227156 -0.000000032050 -832.305090230570 -0.000000003414 -832.305090230845 -0.000000000274 -832.305090230936 -0.000000000091 -832.305090230923 0.000000000013 -832.305090231 22 8.297333164705e+02 -4.139353495959e+03 1.382162656501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78292626e-01 -3.25855235e-01 5.61281490e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005115787 0.004547116 0.029764006 -0.088286110 0.029941966 -0.012390100 0.074270407 0.059830040 0.009140210 0.029192384 -0.069499273 -0.002876589 -0.037579104 -0.005228200 -0.057723968 0.010258592 0.011932115 0.000117147 0.015066680 -0.071166807 0.000527005 0.013488737 0.009490324 0.000766243 -0.003647890 -0.020040737 0.001243918 -0.008084844 0.019159163 -0.003986439 0.022026675 -0.001665269 0.000486666 0.002375567 -0.017793965 -0.001482797 -0.015105253 -0.010884882 -0.000188505 0.029160958 0.003224941 0.037844115 -0.039830387 0.058106583 0.002263024 0.019188828 0.010758234 0.000411642 -0.007281110 0.005978398 -0.000122374 -0.002398568 0.001170505 -0.000098308 0.001235969 -0.000180888 0.000164021 -0.002653454 -0.015370668 -0.000509434 -0.003454868 0.001213935 -0.002355914 -0.003238531 -0.002125215 -0.000054277 -0.003451288 0.001028018 0.002481330 0.003862397 -0.002425434 -0.003420622 0.088286110 0.025118254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -832.329840360917 -832.330455804556 -0.000615443639 -832.330420943893 0.000034860663 -832.330461285239 -0.000040341346 -832.330460451938 0.000000833301 -832.330463817506 -0.000003365568 -832.330595840191 -0.000132022685 -832.330596108191 -0.000000268000 -832.330596008116 0.000000100074 -832.330596132637 -0.000000124521 -832.330596140219 -0.000000007582 -832.330596143201 -0.000000002982 -832.330596143590 -0.000000000389 -832.330596143634 -0.000000000044 -832.330596143627 0.000000000007 -832.330596144 15 8.287319943845e+02 -4.110423564527e+03 1.368290414641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2.777629 2.610426 3.093029 2.945478 2.866328 2.655863 2.745703 2.858408 3.859018 3.464196 3.463667 4.886216 4.901349 5.034320 5.203029 5.331019 57.412788 57.405089 57.401594 57.405666 57.408228 57.386910 57.395319 57.398258 57.383913 80.066613 80.072860 105.853605 105.852120 105.845604 105.841199 105.839658 8.287319943845D+02 PT2882.600S 2018-04-24T00:45:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C H H H H H H H H -0.406328 -0.148159 -0.233877 -0.205227 -0.175029 -0.485891 0.054615 0.360477 0.012443 0.336258 -0.309572 -0.391384 -0.234870 0.033566 0.244810 -0.812537 0.321618 0.263317 0.245915 0.369664 0.253208 0.265482 0.252701 0.388799 0.00000 -14.23104 -14.06544 -10.06068 -10.03684 -10.00915 -10.00188 -9.97118 -9.94978 -9.94683 -9.94062 -9.92076 -1.12818 -1.03250 -0.98250 -0.97180 -0.95362 -0.89709 -0.83019 -0.76401 -0.74028 -0.69815 -0.66442 -0.63250 -0.59786 -0.58184 -0.54430 -0.51279 -0.50788 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169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85937 0.95431 0.89018 1.12612 1.17514 1.14408 0.34758 0.39738 0.38418 1.13277 0.85879 0.99347 0.94010 0.95419 1.32096 1.00747 0.22197 0.41565 0.32276 1.13273 0.85889 0.98353 0.94303 1.04332 1.16902 1.08518 0.28309 0.36476 0.38463 1.13253 0.85918 0.97513 0.86157 1.29452 1.07966 1.00204 0.41916 0.24172 0.37631 1.13255 0.85912 0.97862 0.86224 1.14644 1.10268 1.12055 0.28175 0.38320 0.34739 1.15915 0.83107 0.82474 0.75708 0.96292 1.02953 1.12946 0.07689 0.21691 0.46036 1.15965 0.83051 0.89100 0.65438 0.94823 0.99470 0.96716 0.08939 0.17874 0.25624 1.17439 0.81398 0.76690 0.31767 0.85692 0.92253 0.78966 -0.09823 -0.09123 0.18787 1.17428 0.81384 0.75228 0.43028 0.93566 0.76795 0.88942 -0.05094 -0.02049 0.21868 1.17432 0.81389 0.75889 0.42195 0.88678 0.93394 0.79410 -0.17660 -0.10197 0.20370 1.17436 0.81403 0.75523 0.56634 0.98251 0.88727 0.75393 0.12833 0.03960 0.22356 1.17437 0.81403 0.75374 0.57722 0.94829 0.91415 0.75389 0.15737 0.07157 0.22583 1.17443 0.81405 0.75949 0.54927 0.91623 0.95661 0.72573 -0.04312 0.13741 0.22822 1.17462 0.81385 0.80486 0.26117 0.91215 0.75962 0.76842 0.13878 0.16632 0.10683 1.17461 0.81414 0.79758 0.25066 0.84773 0.89207 0.71902 0.09558 0.02995 0.15772 1.17417 0.81430 0.72509 0.72853 0.92094 0.89274 0.93095 0.21528 0.17847 0.20530 0.50126 0.17220 0.51051 0.21465 0.51300 0.24006 0.46898 0.16707 0.50339 0.24767 0.50467 0.22806 0.50337 0.25015 0.47040 0.13735 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 O O O O O N N C C C C C C C C C H H H H H H H H -0.410707 -0.168141 -0.248171 -0.241815 -0.214545 -0.448097 0.030018 0.359567 0.089047 0.290999 -0.325149 -0.390453 -0.218332 0.093387 0.220950 -0.785783 0.326536 0.274844 0.246944 0.363953 0.248948 0.267262 0.246478 0.392258 0.00000 5.65178664e-01 -3.17717702e-01 7.15001904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4365 -0.8076 1.8174 2.4533 -93.8133 -89.9111 -93.9752 9.6668 -6.7046 0.8783 -1.2468 2.6554 -1.4086 9.6668 -6.7046 0.8783 -14.1754 -45.1475 3.0304 -7.4714 73.8311 48.8940 -0.6327 9.4635 3.0944 -5.9830 -3416.7590 -1185.3398 -186.1228 5.3760 -143.9397 -30.8522 -8.9431 5.4648 -22.3036 -752.0300 -592.2310 -244.0831 6.8653 -11.3426 -25.0878 0 -832.3305961 5.063E-9 9.352E-5 -0.9269428,1.9742192,-1.0472764,7.1870154,-4.9847243,0.653 C01 [X(C9H8N2O5)] 0.5651787 -0.3177177 0.7150019 @ 0.000039370 0.000062300 -0.000031768 -0.000110035 0.000046979 -0.000060163 -0.000189810 -0.000158400 -0.000087453 0.000148252 -0.000158191 -0.000033407 -0.000024793 -0.000004080 -0.000112542 0.000195213 0.000111049 0.000019862 0.000286852 0.000145507 0.000224493 0.000048036 -0.000192599 0.000002388 -0.000011616 0.000128258 -0.000073715 -0.000173538 0.000116490 -0.000010689 0.000062924 0.000033198 0.000021525 0.000045327 -0.000130901 -0.000008324 -0.000105234 0.000026060 -0.000003121 0.000056869 -0.000130417 0.000171481 -0.000223509 0.000129035 0.000040161 0.000019997 0.000007579 -0.000016212 -0.000039285 -0.000009639 -0.000018737 0.000002155 0.000007545 -0.000005512 0.000015882 -0.000008260 0.000011055 -0.000061304 -0.000023141 -0.000027041 0.000009931 0.000016567 0.000016530 -0.000012004 -0.000028570 -0.000000814 0.000015904 0.000018925 -0.000002317 0.000004417 -0.000005295 -0.000015677 216.10669999999988 AuxInfo=1/0/N:16,13,12,11,15,10,8,9,14,6,7,4,1,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s6;s7s8;s9;s8;s10;s11s12;s1s5s10;s4s6;s15;s11;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000293286 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:16,13,12,11,15,10,8,9,14,6,7,4,1,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s6;s7s8;s9;s8;s10;s11s12;s1s5s10;s4s6;s15;s11;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6560.inp" -scrdir="/scratch/" chk=000293286-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 000293286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000288 0.000093 0.008822 0.002699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.918892e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.0705625852 176 416 176 58 58 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 24 24 24 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 0 216.10669999999988 AuxInfo=1/0/N:16,13,12,11,15,10,8,9,14,6,7,4,1,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s6;s7s8;s9;s8;s10;s11s12;s1s5s10;s4s6;s15;s11;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758205 0.000000 3.971094 2.272997 0.000000 7.271309 6.349933 4.972414 0.000000 2.328252 3.417636 5.264141 7.789270 0.000000 5.260799 4.137792 2.630538 2.359335 6.098380 0.000000 2.996024 1.286140 1.310899 5.184398 3.985142 2.909921 0.000000 4.323557 3.637357 2.897626 2.988993 4.896603 1.402403 2.529093 0.000000 3.001034 2.371237 2.397493 4.411200 3.645374 2.466656 1.468131 1.439871 0.000000 2.396651 2.790289 3.643853 5.398497 2.443973 3.771583 2.476247 2.494541 1.424487 0.000000 4.994283 4.760893 4.319027 2.879465 5.165730 2.475352 3.805104 1.428526 2.453933 2.840566 0.000000 3.488524 4.148042 4.833038 5.315838 2.995277 4.265127 3.761309 2.862915 2.444664 1.405156 2.455465 0.000000 4.660933 4.950849 5.091685 4.216218 4.388820 3.749946 4.267262 2.458531 2.810661 2.440791 1.401933 1.416540 0.000000 1.397068 2.671767 4.197019 6.856380 1.248427 5.044753 2.963649 3.894032 2.584045 1.503530 4.338140 2.474044 3.787268 0.000000 6.636957 5.496365 3.870474 1.262229 7.394106 1.409879 4.293878 2.533891 3.812341 5.023506 3.042029 5.271951 4.441300 6.377925 0.000000 7.529007 6.128336 4.163313 2.453519 8.503658 2.445626 4.961753 3.811598 4.875084 6.214537 4.535547 6.652493 5.926833 7.443871 1.523561 0.000000 6.048661 5.710232 4.990930 2.126763 6.241290 2.690531 4.680506 2.165552 3.436737 3.931596 1.091092 3.451023 2.180539 5.428755 2.707621 4.220632 0.000000 3.728742 4.801418 5.776038 6.324484 2.749989 5.358223 4.627927 3.956151 3.432205 2.159426 3.448438 1.093472 2.192059 2.637670 6.347940 7.742127 4.360814 0.000000 5.567535 6.009479 6.169247 4.624388 5.084246 4.630567 5.359795 3.444542 3.905143 3.429889 2.158627 2.176503 1.094582 4.648876 5.100494 6.619734 2.505907 2.523351 0.000000 5.044837 3.677883 1.779666 3.257691 6.129313 1.035609 2.456177 2.047263 2.563253 3.978363 3.355794 4.761056 4.503951 5.031688 2.105549 2.537506 3.702253 5.833514 5.468466 0.000000 7.589278 5.824288 3.925183 3.176638 8.478602 2.740669 4.787575 4.091524 4.955863 6.339158 4.983714 6.916745 6.326440 7.475557 2.179970 1.105399 4.806573 8.005355 7.091288 2.577208 0.000000 8.550166 7.186882 5.260247 2.570095 9.452823 3.370992 6.022955 4.653930 5.834024 7.121221 5.144097 7.419498 6.544019 8.414589 2.147673 1.098999 4.617358 8.493929 7.107175 3.609732 1.795463 0.000000 7.373001 6.172841 4.018254 3.177335 8.629801 2.738826 4.977618 4.089939 5.011019 6.364804 4.936414 6.908988 6.290914 7.491643 2.180539 1.105531 4.725426 7.990730 7.036430 2.566403 1.785444 1.794967 0.000000 0.995132 3.242000 4.695761 8.253530 2.421890 6.207308 3.757001 5.294892 3.936437 3.264634 5.957601 4.282622 5.541529 1.968703 7.595697 8.439460 7.021596 4.341806 6.399693 5.929499 8.446349 9.477844 8.257964 0.000000 C9H8N2O5 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 0 216.10669999999988 AuxInfo=1/0/N:16,13,12,11,15,10,8,9,14,6,7,4,1,5,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s6;s7s8;s9;s8;s10;s11s12;s1s5s10;s4s6;s15;s11;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9849338 0.3533567 0.2721468 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= 6328 NPrTT= 33256 LenC2= 5727 LenP2D= 19395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.70D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -831.822659226758 -831.840122777927 -0.017463551170 -829.836976435448 2.003146342480 -831.883541325617 -2.046564890169 -831.791889686570 0.091651639046 -832.284236631693 -0.492346945123 -832.315742773694 -0.031506142000 -832.327419760892 -0.011676987198 -832.330094640805 -0.002674879913 -832.330419199551 -0.000324558746 -832.330490899157 -0.000071699606 -832.330497550998 -0.000006651841 -832.330585485694 -0.000087934696 -832.330559542807 0.000025942887 -832.330587187553 -0.000027644746 -832.330588561978 -0.000001374425 -832.330588810834 -0.000000248855 -832.330588848139 -0.000000037306 -832.330588859276 -0.000000011136 -832.330588859741 -0.000000000465 -832.330588859856 -0.000000000115 -832.330588859938 -0.000000000082 -832.330588860 22 8.287320133349e+02 -4.110423645016e+03 1.368290480236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093521. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 7.02D+02 1.70D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 6.15D+02 4.90D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.76D+00 1.76D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 1.16D-03 3.55D-03. 64 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 1.88D-07 5.58D-05. 15 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 2.82D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 8.44D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.814 -1.616 153.574 -8.442 -3.052 66.203 441.218 -26.280 362.796 -56.326 -12.180 125.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.800S 2018-04-24T00:50:21.000+02:00 -18.82385 -18.82160 -18.81968 -18.78329 -18.76897 -14.23104 -14.06544 -10.06068 -10.03684 -10.00915 -10.00188 -9.97117 -9.94978 -9.94682 -9.94062 -9.92076 -1.12818 -1.03250 -0.98249 -0.97180 -0.95362 -0.89709 -0.83019 -0.76401 -0.74028 -0.69815 -0.66442 -0.63250 -0.59786 -0.58184 -0.54430 -0.51279 -0.50788 -0.49074 -0.48177 -0.46158 -0.45020 -0.44176 -0.43557 -0.43011 -0.42566 -0.40150 -0.38558 -0.38135 -0.37131 -0.36801 -0.36734 -0.34952 -0.34438 -0.30845 -0.29443 -0.28278 -0.27946 -0.27826 -0.26028 -0.24917 -0.23543 -0.23109 -0.15737 -0.09736 -0.08144 -0.04677 -0.03138 0.02401 0.04044 0.05725 0.06911 0.08830 0.09944 0.10891 0.11779 0.12717 0.13296 0.15006 0.15297 0.15800 0.16353 0.18293 0.19069 0.19734 0.20422 0.22054 0.22576 0.23483 0.24316 0.25947 0.26370 0.26925 0.27819 0.28673 0.30080 0.30705 0.31554 0.32080 0.33289 0.34200 0.34522 0.36472 0.37302 0.37697 0.38045 0.39220 0.40076 0.41875 0.42490 0.43268 0.46483 0.47283 0.48441 0.49969 0.50755 0.53402 0.54739 0.55504 0.56874 0.57960 0.58906 0.60091 0.62456 0.63252 0.64169 0.64441 0.66028 0.69438 0.71116 0.72457 0.74211 0.75622 0.76997 0.79682 0.80626 0.84267 0.86174 0.87035 0.87559 0.90815 0.91078 0.93785 0.95639 0.97584 0.98056 1.00443 1.01460 1.03700 1.05429 1.06497 1.12820 1.14716 1.16990 1.17814 1.25452 1.30698 1.34361 1.38298 1.45259 1.56650 1.56935 1.65166 1.68525 1.73836 22.22976 22.38374 22.47194 22.53204 22.57280 22.59468 22.62660 22.65697 22.74129 31.31888 31.47946 41.43247 41.44105 41.51316 41.52258 41.53728 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 O O O O O N N C C C C C C C C C H H H H H H H H -0.410706 -0.168144 -0.248173 -0.241851 -0.214556 -0.448131 0.030052 0.359632 0.089136 0.291023 -0.325276 -0.390517 -0.218381 0.093379 0.221049 -0.785769 0.326543 0.274863 0.246949 0.363946 0.248942 0.267258 0.246473 0.392261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O N N C C C C C C C C C -0.018445 -0.168144 -0.248173 -0.241851 -0.214556 -0.084185 0.030052 0.359632 0.089136 0.291023 0.001266 -0.115654 0.028568 0.093379 0.221049 -0.023097 0.00000 -5.47253884e-01 3.07296288e-01 7.33263765e-01 2.03813818e+02 -1.61594507e+00 1.53574027e+02 -8.44225900e+00 -3.05222006e+00 6.62031020e+01 -54.6929 -8.0685 -0.0006 -0.0005 -0.0003 0.9135 5.8435 40.7885 46.9066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.6878 40.7771 46.8947 79.5297 102.4378 126.4497 145.0786 165.6359 194.1359 249.9818 265.4897 294.2540 326.1892 358.7880 366.3298 413.2265 487.4724 520.4782 523.9236 566.4558 579.8593 610.0093 629.3190 659.4498 673.8203 712.8010 747.5066 761.8789 797.2641 826.2076 868.2236 873.8562 936.5513 963.4501 993.4841 1009.1794 1036.4107 1045.4903 1047.4537 1119.0239 1169.1859 1179.0601 1219.5426 1232.2613 1301.9386 1310.8372 1343.0649 1370.8848 1381.3491 1409.6896 1449.1265 1463.6144 1475.5687 1528.3442 1583.2501 1600.8370 1640.7196 1650.8507 2993.3634 3078.1581 3140.8605 3155.0936 3176.8591 3192.6556 3297.2180 3525.9806 1.0451 9.4368 8.3026 4.6696 8.0976 6.5493 5.3634 5.9116 7.3362 6.8358 5.9216 6.7822 5.8693 6.3965 7.4751 7.8174 3.8554 2.7077 4.3835 3.1314 2.6851 2.3764 5.7964 5.3228 7.1009 6.6169 5.7452 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