Gaussian 09 GINC-KIMIK2069 CBGUSER 000223812 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.14659999999992 0 1 AuxInfo=1/0/N:17,15,16,11,12,10,9,8,13,14,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:25O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s3s5;s4s8;s2;s10;s10;s1s6s9;s5s6s7;s11;s12;s15s16;s3;s11;s12;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23467.inp" -scrdir="/scratch/" chk=000223812.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 000223812 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 15 15 16 16 17 13 3 4 10 8 18 9 8 14 13 14 14 24 25 9 13 11 12 15 19 16 20 17 21 17 22 23 1.2014 1.4533 1.3686 1.4598 1.4187 1.0267 1.3195 1.3146 1.4494 1.4105 1.3438 1.3714 1.0075 1.0104 1.4966 1.5176 1.4055 1.4021 1.3961 1.0924 1.3979 1.0902 1.3995 1.091 1.3984 1.0907 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 8 2 8 13 14 14 24 3 3 5 4 4 8 2 2 11 10 10 15 10 10 16 1 1 6 5 5 6 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 4 5 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 17 17 17 4 10 10 8 18 18 9 14 14 24 25 25 5 9 9 8 13 13 11 12 12 15 19 19 16 20 20 6 9 9 6 7 7 17 21 21 17 22 22 16 23 23 110.1662 117.1424 118.6259 104.6723 114.7584 120.4372 108.5639 112.6773 123.3643 120.9565 119.9993 119.0374 128.8394 104.6896 126.4379 110.0474 132.6486 117.2875 116.4181 121.9763 121.5516 118.7126 120.5645 120.7199 118.6719 121.3051 120.0158 123.3781 123.2036 113.4171 126.7835 113.8546 119.3592 120.4354 119.5398 120.0247 120.4988 119.4997 119.9998 120.1208 119.9061 119.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 10 10 3 10 3 3 4 4 2 2 18 18 2 2 14 14 8 8 14 14 13 13 24 24 25 25 3 3 5 5 4 4 8 8 2 2 12 12 2 2 11 11 10 10 19 19 10 10 20 20 11 11 21 21 12 12 22 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 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 16 16 16 16 3 3 3 3 4 4 10 10 10 10 8 8 8 8 9 9 8 8 14 14 13 13 14 14 14 14 14 14 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 8 18 9 9 11 12 11 12 5 9 5 9 8 13 3 9 6 7 1 9 5 7 5 6 5 6 4 13 4 13 1 6 1 6 15 19 15 19 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 23 14.2376 148.4586 153.8622 -71.9167 -11.9609 -150.9101 165.3292 -12.0347 -58.5196 124.1165 171.4502 -10.5642 40.4585 -141.5559 4.7927 -173.6483 175.6175 -1.9602 1.9985 -178.6161 179.9024 -0.4926 -0.7948 179.8501 0.9416 -179.6232 179.9842 -0.5805 4.1019 -177.1883 -177.8484 0.8615 -1.5494 178.8447 -179.9015 0.4926 -176.6287 4.0017 0.7473 -178.6223 176.1196 -4.8516 -1.11 177.9189 0.0924 -179.8109 179.4609 -0.4423 0.639 -179.8278 -178.4027 1.1305 -0.5475 179.8016 179.3553 -0.2957 0.1742 179.825 -179.3566 0.2941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6179 LenP2D= 20817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.12D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00353 0.00924 0.01019 0.01328 0.01655 0.01709 0.01900 0.01973 0.02057 0.02068 0.02074 0.02089 0.02104 0.02107 0.02114 0.02120 0.02122 0.02990 0.04102 0.05010 0.06180 0.15321 0.15745 0.15794 0.15993 0.16001 0.16004 0.16016 0.16034 0.21955 0.22000 0.22220 0.23477 0.24502 0.24560 0.24925 0.25011 0.25034 0.25280 0.26376 0.27616 0.30237 0.32133 0.34530 0.34703 0.34743 0.34768 0.34849 0.35969 0.37305 0.38142 0.40405 0.41743 0.41934 0.43062 0.43296 0.45128 0.45652 0.45882 0.45966 0.46351 0.46862 0.48358 0.51895 0.53892 0.60903 0.61268 0.87411 RFO step: Lambda=-2.04465371D-08. 1 2 0.00086789 0.00000034 0.00000025 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.39227 2.66595 2.58493 2.68724 2.62363 1.92390 2.56344 2.51359 2.68499 2.66083 2.55182 2.59272 1.92141 1.92222 2.74875 2.82267 2.67996 2.67845 2.65969 2.06497 2.66739 2.07037 2.67606 2.06889 2.66968 2.06903 2.06823 1.93533 2.17689 2.17087 1.87733 2.13772 2.26069 1.85170 1.92518 2.12118 2.08719 2.06675 2.12925 2.23769 1.82239 2.22309 1.93796 2.27760 2.06759 2.06258 2.10995 2.11065 2.07697 2.08218 2.12403 2.07918 2.12816 2.07543 2.16007 2.14738 1.97574 2.25359 1.97646 2.05313 2.10852 2.07910 2.09556 2.10466 2.08101 2.09747 2.08630 2.09932 2.09755 0.00985 3.03198 3.13740 -0.12365 -0.00502 -3.13263 2.97209 -0.17047 -0.18540 2.95523 3.12746 -0.01000 0.11658 -3.02088 -0.00154 -3.13436 -3.14061 -0.00405 0.00068 -3.14053 3.13834 -0.00293 0.00290 -3.13909 0.00106 -3.14020 3.14066 -0.00060 0.00740 3.14140 -3.13011 0.00389 -0.00900 3.13227 -3.14128 -0.00001 -3.13563 0.00873 0.00692 -3.13190 3.12893 -0.04369 -0.01365 3.09691 0.00454 -3.14137 -3.13988 -0.00261 0.00901 3.14009 -3.10249 0.02858 -0.00908 3.13709 3.13687 -0.00014 0.00218 3.13920 -3.12880 0.00822 -0.00006 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00003 -0.00008 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00005 0.00000 0.00007 0.00001 0.00005 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00008 -0.00009 0.00000 0.00004 -0.00004 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00049 0.00004 0.00054 0.00004 -0.00001 0.00077 0.00075 0.00083 0.00081 0.00003 -0.00002 -0.00052 -0.00058 -0.00005 -0.00011 0.00004 0.00011 -0.00016 -0.00008 -0.00023 0.00013 0.00004 -0.00005 0.00001 0.00009 -0.00005 0.00002 0.00005 0.00010 -0.00001 0.00005 0.00025 -0.00010 0.00019 -0.00016 -0.00002 -0.00010 0.00000 -0.00008 0.00007 0.00016 0.00005 0.00014 -0.00006 0.00000 0.00002 0.00008 -0.00004 0.00001 -0.00013 -0.00008 0.00007 0.00004 0.00001 -0.00002 -0.00002 0.00001 -0.00007 -0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00005 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00041 -0.00011 0.00025 -0.00007 0.00009 0.00063 0.00071 0.00044 0.00052 -0.00006 -0.00001 -0.00045 -0.00040 0.00007 0.00006 0.00002 -0.00005 0.00005 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00007 0.00003 -0.00002 -0.00006 -0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00006 -0.00008 -0.00002 -0.00002 0.00009 0.00006 0.00017 0.00006 0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00012 -0.00011 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00009 0.00004 -0.00012 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00003 0.00000 0.00000 -0.00009 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00007 0.00001 0.00004 0.00006 0.00009 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00008 0.00000 0.00007 -0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00090 -0.00008 0.00079 -0.00003 0.00008 0.00140 0.00146 0.00127 0.00133 -0.00003 -0.00003 -0.00097 -0.00097 0.00001 -0.00006 0.00006 0.00006 -0.00011 -0.00007 -0.00019 0.00013 0.00001 -0.00003 0.00009 0.00012 -0.00007 -0.00004 0.00001 0.00007 0.00001 0.00007 0.00023 -0.00009 0.00016 -0.00016 -0.00003 -0.00004 -0.00009 -0.00010 0.00005 0.00025 0.00011 0.00031 0.00000 0.00002 0.00001 0.00004 -0.00006 0.00000 -0.00025 -0.00019 0.00006 0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00009 -0.00006 2.39218 2.66600 2.58482 2.68721 2.62363 1.92388 2.56345 2.51359 2.68499 2.66089 2.55178 2.59275 1.92141 1.92222 2.74866 2.82269 2.67997 2.67846 2.65969 2.06497 2.66739 2.07037 2.67606 2.06889 2.66968 2.06903 2.06823 1.93527 2.17688 2.17094 1.87734 2.13776 2.26074 1.85179 1.92516 2.12121 2.08721 2.06671 2.12926 2.23765 1.82241 2.22311 1.93791 2.27763 2.06762 2.06258 2.10998 2.11063 2.07699 2.08217 2.12402 2.07919 2.12823 2.07536 2.16006 2.14745 1.97568 2.25358 1.97648 2.05312 2.10852 2.07908 2.09557 2.10466 2.08099 2.09749 2.08629 2.09933 2.09756 0.00989 3.03289 3.13733 -0.12286 -0.00505 -3.13254 2.97349 -0.16901 -0.18413 2.95656 3.12743 -0.01003 0.11561 -3.02185 -0.00153 -3.13442 -3.14055 -0.00399 0.00057 -3.14060 3.13815 -0.00280 0.00291 -3.13912 0.00115 -3.14008 3.14059 -0.00063 0.00741 3.14147 -3.13010 0.00396 -0.00877 3.13218 -3.14112 -0.00017 -3.13566 0.00869 0.00684 -3.13200 3.12898 -0.04345 -0.01354 3.09722 0.00454 -3.14135 -3.13987 -0.00258 0.00896 3.14009 -3.10274 0.02839 -0.00902 3.13712 3.13691 -0.00013 0.00215 3.13919 -3.12889 0.00816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.003727 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.595301e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 15 15 16 16 17 13 3 4 10 8 18 9 8 14 13 14 14 24 25 9 13 11 12 15 19 16 20 17 21 17 22 23 1.2659 1.4108 1.3679 1.422 1.3884 1.0181 1.3565 1.3301 1.4208 1.4081 1.3504 1.372 1.0168 1.0172 1.4546 1.4937 1.4182 1.4174 1.4074 1.0927 1.4115 1.0956 1.4161 1.0948 1.4127 1.0949 1.0945 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 8 2 8 13 14 14 24 3 3 5 4 4 8 2 2 11 10 10 15 10 10 16 1 1 6 5 5 6 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 4 5 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 17 17 17 4 10 10 8 18 18 9 14 14 24 25 25 5 9 9 8 13 13 11 12 12 15 19 19 16 20 20 6 9 9 6 7 7 17 21 21 17 22 22 16 23 23 110.8865 124.7264 124.3819 107.563 122.4821 129.5278 106.0946 110.3044 121.5345 119.5869 118.4158 121.9971 128.2104 104.4155 127.3736 111.037 130.4971 118.4641 118.1772 120.8914 120.9314 119.0018 119.3002 121.6978 119.1283 121.9347 118.9136 123.7627 123.0357 113.2016 129.1212 113.2431 117.6358 120.8091 119.1238 120.0666 120.5879 119.2329 120.1764 119.5363 120.2823 120.1809 -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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 10 10 3 10 3 3 4 4 2 2 18 18 2 2 14 14 8 8 14 14 13 13 24 24 25 25 3 3 5 5 4 4 8 8 2 2 12 12 2 2 11 11 10 10 19 19 10 10 20 20 11 11 21 21 12 12 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 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 16 16 16 3 3 3 3 4 4 10 10 10 10 8 8 8 8 9 9 8 8 14 14 13 13 14 14 14 14 14 14 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 8 18 9 9 11 12 11 12 5 9 5 9 8 13 3 9 6 7 1 9 5 7 5 6 5 6 4 13 4 13 1 6 1 6 15 19 15 19 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 0.5643 173.7199 179.7598 -7.0846 -0.2875 -179.4863 170.2881 -9.7671 -10.6227 169.3221 179.1904 -0.5728 6.6795 -173.0838 -0.0883 -179.5856 -179.9437 -0.2322 0.0388 -179.9393 179.8136 -0.1677 0.1664 -179.8564 0.0609 -179.92 179.9466 -0.0342 0.4238 179.989 -179.3421 0.2231 -0.5157 179.4659 -179.9821 -0.0005 -179.6585 0.5001 0.3968 -179.4447 179.2745 -2.5035 -0.7823 177.4397 0.2604 -179.9873 -179.9021 -0.1498 0.5164 179.9138 -177.7598 1.6376 -0.5204 179.742 179.7297 -0.008 0.1248 179.8628 -179.2668 -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|-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 0 220.14659999999992 AuxInfo=1/0/N:17,15,16,11,12,10,9,8,13,14,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:25O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s3s5;s4s8;s2;s10;s10;s1s6s9;s5s6s7;s11;s12;s15s16;s3;s11;s12;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.356205 0.000000 4.704270 1.453345 0.000000 3.069782 1.368562 2.314425 0.000000 4.188865 3.562425 2.465768 3.567411 0.000000 2.301628 4.551330 4.156712 3.736603 2.497802 0.000000 4.645426 5.772911 4.814589 5.425755 2.364160 2.343801 0.000000 3.693658 2.273640 1.418706 2.309747 1.314565 2.764542 3.520004 0.000000 2.396551 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73065 -14.13860 -14.10668 -14.08097 -14.03055 -14.01347 -13.97780 -10.02145 -10.01245 -10.00015 -9.98189 -9.96535 -9.93534 -9.93112 -9.93066 -9.92888 -9.92649 -1.04988 -0.97046 -0.91931 -0.88173 -0.85087 -0.82475 -0.80090 -0.78021 -0.70912 -0.69735 -0.63817 -0.62085 -0.59862 -0.58031 -0.57331 -0.53712 -0.52638 -0.50364 -0.48056 -0.46459 -0.45971 -0.44855 -0.44088 -0.42608 -0.41320 -0.40401 -0.39266 -0.36003 -0.35511 -0.35146 -0.34311 -0.33304 -0.31977 -0.30140 -0.29626 -0.25914 -0.25860 -0.25429 -0.21792 -0.21071 -0.20790 -0.19192 -0.12046 -0.06236 -0.05872 -0.03942 -0.02204 0.01227 0.04873 0.06322 0.06985 0.07687 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0.75707 0.51547 0.91482 0.91327 0.79176 -0.01283 0.11127 0.21950 1.17439 0.81415 0.75728 0.52021 0.94503 0.88869 0.78619 0.15168 0.01252 0.18930 0.48328 0.17871 0.51080 0.21621 0.51360 0.21622 0.51642 0.24256 0.51677 0.24448 0.51719 0.24223 0.49288 0.17376 0.48969 0.16807 4.4220 -6.5363 -2.2337 8.2017 -76.4921 -101.8403 -98.0190 18.9342 3.8762 -4.9554 15.6250 -9.7232 -5.9019 18.9342 3.8762 -4.9554 -4.0765 -38.4137 -19.0013 32.9612 -80.9426 -0.1815 -0.2733 -2.5818 -20.0783 0.0237 -4264.0852 -965.7730 -208.0420 444.7340 94.8755 97.6038 -48.4781 23.5694 -10.8929 -989.7484 -1011.2927 -183.8703 -99.0429 36.7897 -18.7552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.14659999999992 AuxInfo=1/0/N:17,15,16,11,12,10,9,8,13,14,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:25O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s3s5;s4s8;s2;s10;s10;s1s6s9;s5s6s7;s11;s12;s15s16;s3;s11;s12;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351313 0.000000 4.674782 1.410763 0.000000 3.064924 1.367887 2.288527 0.000000 4.250810 3.558841 2.445685 3.599087 0.000000 2.359335 4.531037 4.103686 3.740317 2.502691 0.000000 4.688372 5.731185 4.758036 5.414632 2.332333 2.329089 0.000000 3.708548 2.258289 1.388364 2.317868 1.330133 2.741728 3.487944 0.000000 2.428050 2.177165 2.246964 1.356512 2.496777 2.422999 4.083797 1.454574 0.000000 5.528445 1.422026 2.509589 2.467827 4.884547 5.941574 7.118119 3.630477 3.552762 0.000000 5.680310 2.436787 3.761326 2.875130 5.983353 6.603870 8.092863 4.668966 4.192208 1.418176 0.000000 6.790685 2.469963 2.960834 3.740535 5.387437 6.890040 7.710675 4.308060 4.623347 1.417375 2.467102 0.000000 1.265933 3.650224 3.657123 2.589003 2.984894 1.408052 3.640182 2.533368 1.493695 4.983915 5.440537 6.107656 0.000000 3.577038 4.441396 3.614685 4.046515 1.420837 1.350367 1.372008 2.258241 2.711877 5.850361 6.761563 6.560290 2.407280 0.000000 7.042084 3.722460 4.936773 4.279877 7.269923 8.007708 9.439336 5.978441 5.591662 2.434669 1.407448 2.829161 6.845309 8.124815 0.000000 7.961130 3.748748 4.368003 4.902428 6.796762 8.247561 9.121048 5.708111 5.923336 2.439068 2.833514 1.411521 7.386261 7.963982 2.444110 0.000000 8.078351 4.242197 5.190775 5.126900 7.628849 8.745233 9.906469 6.423236 6.334975 2.820445 2.455186 2.453090 7.711052 8.661818 1.416112 1.412735 0.000000 5.674338 2.137617 1.018084 3.245264 2.872808 4.913425 5.186764 2.182490 3.248116 2.787627 4.166364 2.734182 4.617255 4.215554 5.149822 4.094051 5.131248 0.000000 4.935837 2.641597 4.043843 2.520088 5.982331 6.180161 7.910119 4.658555 3.862871 2.173037 1.092737 3.448729 4.903112 6.546635 2.188881 3.926046 3.454378 4.657267 0.000000 7.026285 2.742805 2.678688 4.097140 4.935345 6.757220 7.255467 4.052351 4.697841 2.202741 3.469072 1.095594 6.180052 6.225788 3.924059 2.165204 3.435961 2.129445 4.364522 0.000000 7.428433 4.597453 5.889758 4.925427 8.144790 8.649530 10.238355 6.830776 6.273500 3.425106 2.163193 3.923959 7.403153 8.897065 1.094807 3.437870 2.181162 6.178717 2.514597 5.018790 0.000000 8.925301 4.633435 5.025638 5.865343 7.380130 9.038935 9.709221 6.404058 6.791013 3.429434 3.928372 2.168096 8.273921 8.632089 3.439192 1.094885 2.179361 4.561281 5.020859 2.476082 4.347116 0.000000 9.110760 5.336621 6.264281 6.197214 8.706925 9.835726 10.992913 7.512551 7.422332 3.914905 3.445217 3.443800 8.785115 9.754197 2.183189 2.179059 1.094462 6.149560 4.360314 4.335012 2.516514 2.513327 0.000000 5.593807 6.027540 4.881340 5.929136 2.470925 3.252759 1.016765 3.779654 4.663128 7.351629 8.445206 7.768461 4.470625 2.072142 9.739666 9.168631 10.071186 5.114650 8.383618 7.186247 10.605265 9.655186 11.140076 0.000000 4.758594 6.499914 5.639114 6.017768 3.268252 2.500687 1.017196 4.309460 4.661846 7.910624 8.794293 8.594218 3.907478 2.060420 10.169037 10.002368 10.721965 6.139930 8.512287 8.193303 10.912677 10.632613 11.814069 1.778918 0.000000 1.3715104 0.2352310 0.2011617 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6162 LenP2D= 20758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -788.150353083261 -786.648044669606 1.502308413655 -787.927037562473 -1.278992892868 -788.491770446858 -0.564732884384 -788.477718973007 0.014051473850 -788.512684114839 -0.034965141832 -788.531663733214 -0.018979618375 -788.532516420032 -0.000852686817 -788.532727686746 -0.000211266714 -788.532748327300 -0.000020640554 -788.532750260100 -0.000001932800 -788.532710095233 0.000040164868 -788.532710165385 -0.000000070152 -788.532710194275 -0.000000028891 -788.532710278587 -0.000000084312 -788.532710304244 -0.000000025657 -788.532710307310 -0.000000003066 -788.532710307364 -0.000000000054 -788.532710307390 -0.000000000026 -788.532710307 19 7.853777633367e+02 -4.026186943548e+03 1.358461719756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73975995e+00 -2.57159614e+00 -8.78817178e-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 25 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002745711 0.087610656 0.020168241 0.016022923 -0.014680841 0.016370299 -0.017145876 0.007949050 -0.011636883 0.012310652 0.022688837 -0.003966544 -0.014976216 -0.007915805 0.002019565 -0.008185583 -0.008550653 0.000015470 0.004862323 0.002937120 0.000151722 0.006128666 0.017896672 0.008898095 -0.025297632 -0.030637623 -0.001630298 -0.012720542 0.005392649 -0.010771099 -0.004175574 0.006292376 -0.003278856 -0.008152562 -0.006950517 -0.000342045 0.011340991 -0.080617786 -0.019182678 0.016459255 0.004700544 -0.004921876 0.004723603 0.009705515 -0.001841582 0.005256053 -0.007456554 0.004532358 0.012121419 -0.001468211 0.002584485 0.002092919 -0.003164935 0.003024704 -0.001810998 -0.000478168 -0.000719310 -0.003157741 -0.000967884 -0.000230981 0.001377237 0.002139357 -0.000738371 0.000972598 -0.002364840 0.001588609 0.003512618 -0.000280320 0.000499574 0.004494214 -0.008608759 -0.002817899 -0.003307034 0.006830120 0.002225300 0.087610656 0.016693596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.550075061563 -788.550094126774 -0.000019065211 -788.550094029212 0.000000097562 -788.550094195679 -0.000000166468 -788.550094237323 -0.000000041643 -788.550094245542 -0.000000008219 -788.550094245723 -0.000000000181 -788.550094245737 -0.000000000014 -788.550094245759 -0.000000000023 -788.550094246 9 7.850450521522e+02 -4.020078173455e+03 1.355425433146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718181 -14.159768 -14.122308 -14.086799 -14.022268 -14.008045 -13.974468 -10.013953 -10.011997 -9.998866 -9.991449 -9.965284 -9.951623 -9.943540 -9.939844 -9.939304 -9.936748 -1.067919 -0.932832 -0.913283 -0.886412 -0.857285 -0.826655 -0.795916 -0.786234 -0.715076 -0.705434 -0.649246 -0.635679 -0.619188 -0.583887 -0.580386 -0.539600 -0.532989 -0.501847 -0.483607 -0.479181 -0.471454 -0.447399 -0.439561 -0.433036 -0.423005 -0.410905 -0.396951 -0.362558 -0.353737 -0.345556 -0.341959 -0.336505 -0.319060 -0.305741 -0.293044 -0.262738 -0.260605 -0.259732 -0.210354 -0.201385 -0.198660 -0.183071 -0.122145 -0.073262 -0.052937 -0.032262 -0.017853 -0.004742 0.036648 0.063299 0.070021 0.072313 0.087532 0.096942 0.102213 0.111565 0.119678 0.131336 0.137737 0.141287 0.162315 0.166648 0.181863 0.191711 0.203422 0.218081 0.223069 0.230479 0.236770 0.244161 0.247712 0.251556 0.269774 0.280018 0.296161 0.302176 0.308464 0.316806 0.319838 0.327379 0.332804 0.334815 0.339366 0.343013 0.353602 0.358639 0.363970 0.367922 0.373261 0.390430 0.395945 0.407752 0.415673 0.421410 0.435962 0.440808 0.444532 0.450354 0.454296 0.481288 0.502139 0.523100 0.527533 0.536097 0.538797 0.550132 0.569829 0.585850 0.589894 0.603720 0.608490 0.624607 0.629114 0.633743 0.653250 0.672744 0.687528 0.712803 0.726300 0.744732 0.769620 0.801542 0.820821 0.823754 0.846207 0.871007 0.886450 0.892660 0.915746 0.917117 0.923070 0.928101 0.952613 0.971674 1.007271 1.009668 1.039703 1.065675 1.099257 1.134403 1.150826 1.212969 1.250894 1.274129 1.322647 1.354699 1.408164 1.436717 1.445853 1.454837 1.540046 1.733796 22.236530 22.318703 22.440296 22.507186 22.521218 22.535239 22.594853 22.617473 22.640613 22.733177 31.390031 31.439154 31.453433 31.504567 31.532734 31.549323 41.586596 29.117360 22.045193 22.044345 22.046304 22.045672 22.046381 22.045570 15.953462 15.959289 15.956246 15.957429 15.951208 15.955090 15.955985 15.954713 15.955688 15.956086 1.943740 2.147105 2.259111 2.185993 1.840033 1.852374 2.089318 1.789136 1.618228 1.836274 1.860278 1.715422 1.660151 1.815323 1.568770 1.468123 1.702485 1.589893 1.528820 1.350405 1.526875 1.623921 1.624602 1.579710 1.380029 1.208938 1.206827 1.119357 1.418484 1.482581 1.467711 2.330906 1.394949 2.036240 1.698034 1.209283 1.646207 1.668319 1.767434 2.061131 2.002935 2.301053 1.965582 1.386590 1.754110 2.018960 2.097257 2.060875 2.271281 2.036216 1.707257 1.438447 2.050079 2.391070 1.376258 1.426124 1.365856 1.470723 1.902619 1.396715 1.703778 1.823092 1.766014 1.062236 2.293980 1.266419 2.087978 1.616375 1.263412 1.308595 1.256446 1.510772 1.484885 1.582789 1.442853 1.439760 2.265121 2.543743 1.941106 1.895421 1.491779 1.904726 1.463506 1.934717 1.563521 1.567483 1.936699 1.903297 1.501288 2.404083 2.231103 2.127829 1.535023 2.588261 2.424622 1.974741 2.447317 1.963311 1.995874 2.018775 2.192179 2.804719 2.594970 2.372776 2.839423 2.440803 2.007456 2.241078 3.106210 2.398367 1.946006 2.160057 2.102006 2.347806 2.256978 2.335670 2.641003 2.172508 2.202242 2.419470 2.630954 2.685748 2.578401 2.762746 2.602038 2.784258 2.756955 2.609202 2.698280 2.850778 2.875886 2.950699 2.840284 2.957256 2.896716 2.810657 2.831519 2.729939 2.624483 2.604645 2.606766 2.690733 2.805165 2.703069 3.562495 3.973596 3.945167 3.957015 3.302115 3.636969 4.230473 5.173400 57.410543 57.416271 57.401510 57.409107 57.405728 57.402842 57.392496 57.386510 57.395532 57.381390 80.101849 80.052336 80.061644 80.064818 80.068187 80.072228 105.843085 7.850450521522D+02 PT2595.800S Sun Dec 3 04:08:24 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 N N N N C C C C C C C C C C H H H H H H H H -0.159671 -0.183340 -0.340072 0.043169 -0.092423 -0.058808 -0.567520 0.097443 -0.155703 0.442858 -0.363063 -0.372011 0.037350 0.033180 -0.200228 -0.198834 -0.239456 0.338014 0.272989 0.270181 0.241019 0.238752 0.240581 0.333356 0.342236 0.00000 -14.00805 -13.97447 -10.01395 -10.01200 -9.99887 -9.99145 -9.96528 -9.95162 -9.94354 -9.93984 -9.93930 -9.93675 -1.06792 -0.93283 -0.91328 -0.88641 -0.85729 -0.82665 -0.79592 -0.78623 -0.71508 -0.70543 -0.64925 -0.63568 -0.61919 -0.58389 -0.58039 -0.53960 -0.53299 -0.50185 -0.48361 -0.47918 -0.47145 -0.44740 -0.43956 -0.43304 -0.42300 -0.41090 -0.39695 -0.36256 -0.35374 -0.34556 -0.34196 -0.33650 -0.31906 -0.30574 -0.29304 -0.26274 -0.26060 -0.25973 -0.21035 -0.20139 -0.19866 -0.18307 -0.12214 -0.07326 -0.05294 -0.03226 -0.01785 -0.00474 0.03665 0.06330 0.07002 0.07231 0.08753 0.09694 0.10221 0.11157 0.11968 0.13134 0.13774 0.14129 0.16232 0.16665 0.18186 0.19171 0.20342 0.21808 0.22307 0.23048 0.23677 0.24416 0.24771 0.25156 0.26977 0.28002 0.29616 0.30218 0.30846 0.31681 0.31984 0.32738 0.33280 0.33482 0.33937 0.34301 0.35360 0.35864 0.36397 0.36792 0.37326 0.39043 0.39594 0.40775 0.41567 0.42141 0.43596 0.44081 0.44453 0.45035 0.45430 0.48129 0.50214 0.52310 0.52753 0.53610 0.53880 0.55013 0.56983 0.58585 0.58989 0.60372 0.60849 0.62461 0.62911 0.63374 0.65325 0.67274 0.68753 0.71280 0.72630 0.74473 0.76962 0.80154 0.82082 0.82375 0.84621 0.87101 0.88645 0.89266 0.91575 0.91712 0.92307 0.92810 0.95261 0.97167 1.00727 1.00967 1.03970 1.06567 1.09926 1.13440 1.15083 1.21297 1.25089 1.27413 1.32265 1.35470 1.40816 1.43672 1.44585 1.45484 1.54005 1.73380 22.23653 22.31870 22.44030 22.50719 22.52122 22.53524 22.59485 22.61747 22.64061 22.73318 31.39003 31.43915 31.45343 31.50457 31.53273 31.54932 41.58660 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 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85914 0.97741 0.86360 1.33208 1.03580 0.99536 0.44672 0.21829 0.36456 1.15928 0.83087 0.83966 0.73020 0.98198 0.86330 1.18217 0.11370 0.07601 0.38760 1.15914 0.83106 0.82872 0.75337 0.94994 0.94081 1.20415 0.11843 0.12957 0.44221 1.16006 0.82987 0.91516 0.84127 0.94202 1.00640 0.87312 0.01563 0.13810 0.25133 1.15969 0.83041 0.87854 0.73791 0.88549 1.10333 0.95705 -0.07015 0.30177 0.32049 1.15968 0.83044 0.87864 0.71705 1.09074 0.93006 0.93309 0.27042 -0.08138 0.33226 1.15909 0.83131 0.82685 0.72558 0.97343 0.99329 1.18089 0.18926 0.17641 0.52082 1.17433 0.81408 0.78010 0.20723 0.85296 0.91909 0.81541 -0.10780 0.18022 0.19893 1.17430 0.81399 0.76948 0.42871 0.88137 0.89805 0.82996 0.02982 0.07968 0.23512 1.17435 0.81415 0.76932 0.26150 0.77922 0.96629 0.84661 -0.08172 -0.20866 0.18621 1.17435 0.81412 0.75360 0.55686 0.93073 0.92439 0.76919 0.07263 0.14923 0.22193 1.17433 0.81416 0.74841 0.52879 0.92465 0.90655 0.80139 0.11343 0.11026 0.25609 1.17449 0.81412 0.78874 0.23651 0.86637 0.87630 0.76614 0.22635 0.03032 0.18288 1.17450 0.81432 0.78814 0.24323 0.85203 0.88711 0.77181 0.07822 0.15774 0.19740 1.17442 0.81413 0.75780 0.53180 0.91800 0.93604 0.74774 -0.00811 0.08184 0.23259 1.17442 0.81415 0.75760 0.52639 0.91112 0.93610 0.75463 0.00072 0.09019 0.23006 1.17441 0.81418 0.75661 0.53655 0.94542 0.90090 0.75755 0.14725 -0.01810 0.23141 0.48005 0.17330 0.50775 0.19754 0.51653 0.26989 0.51385 0.24559 0.51446 0.24911 0.51421 0.24470 0.48889 0.18051 0.48622 0.17239 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 N N N N C C C C C C C C C C H H H H H H H H -0.225498 -0.164768 -0.357381 0.027053 -0.104533 -0.061005 -0.576931 0.165450 -0.140481 0.492735 -0.367025 -0.378061 0.037773 0.035489 -0.186255 -0.195389 -0.246175 0.346653 0.294710 0.213574 0.240566 0.236428 0.241085 0.330595 0.341391 0.00000 2.44586024e+00 -2.97328677e+00 -8.57436749e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2168 -7.5573 -0.2179 9.7882 -78.5972 -101.6792 -100.9942 18.8545 0.6429 -1.7122 15.1597 -7.9223 -7.2374 18.8545 0.6429 -1.7122 28.1903 -56.1461 -12.8458 54.5589 -85.5746 -4.6463 -8.2509 4.8965 -5.0987 -6.4465 -4384.9735 -1039.9239 -113.2772 442.0784 -5.6570 149.5645 5.6361 -30.7089 19.5154 -1043.8973 -1047.7418 -192.5865 -20.2172 -2.2538 -5.3866 0 -788.5500942 9.245E-9 2.159E-5 11.2708353,-5.8900334,-5.380802,14.0178273,0.4780134,-1.2730111 C01 [X(C10H8N6O1)] 2.4458602 -2.9732868 -0.0857437 @ -0.000006869 -0.000058599 -0.000016990 0.000023088 0.000076639 -0.000014464 -0.000015844 -0.000023747 0.000002000 0.000035305 -0.000058907 0.000001636 -0.000004374 -0.000012094 0.000002661 -0.000011780 -0.000036646 -0.000006797 -0.000018016 -0.000014559 -0.000003184 0.000013645 0.000049805 0.000001698 -0.000053709 -0.000034863 -0.000008959 -0.000011238 -0.000002647 0.000004798 -0.000001984 -0.000003065 -0.000000191 0.000002122 -0.000005819 0.000000726 0.000026697 0.000079617 0.000038321 0.000009319 0.000027056 -0.000011415 0.000005895 -0.000001696 -0.000000538 0.000000715 0.000001513 0.000000555 -0.000002590 0.000005012 -0.000001238 0.000007004 0.000003125 0.000006913 -0.000000945 0.000001006 -0.000001733 0.000001053 0.000002438 -0.000000543 -0.000002123 0.000002793 -0.000001255 0.000000130 0.000001375 0.000001251 0.000000024 0.000002952 0.000000589 0.000002578 -0.000002079 0.000004481 0.000001895 0.000001392 0.000001680 220.14659999999992 AuxInfo=1/0/N:17,15,16,11,12,10,9,8,13,14,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:25O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s3s5;s4s8;s2;s10;s10;s1s6s9;s5s6s7;s11;s12;s15s16;s3;s11;s12;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223812 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H8N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.14659999999992 0 1 AuxInfo=1/0/N:17,15,16,11,12,10,9,8,13,14,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:25O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s3s5;s4s8;s2;s10;s10;s1s6s9;s5s6s7;s11;s12;s15s16;s3;s11;s12;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24245.inp" -scrdir="/scratch/" chk=000223812-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 000223812 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 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 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| 0.000080 0.000022 0.017820 0.004841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523352e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.0576025667 186 440 186 59 59 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 0 220.14659999999992 AuxInfo=1/0/N:17,15,16,11,12,10,9,8,13,14,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:25O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s3s5;s4s8;s2;s10;s10;s1s6s9;s5s6s7;s11;s12;s15s16;s3;s11;s12;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351312 0.000000 4.674782 1.410762 0.000000 3.064923 1.367887 2.288527 0.000000 4.250809 3.558840 2.445684 3.599087 0.000000 2.359334 4.531037 4.103686 3.740317 2.502691 0.000000 4.688372 5.731185 4.758036 5.414632 2.332333 2.329090 0.000000 3.708547 2.258289 1.388364 2.317868 1.330132 2.741728 3.487944 0.000000 2.428049 2.177165 2.246964 1.356512 2.496777 2.422999 4.083797 1.454574 0.000000 5.528444 1.422026 2.509589 2.467827 4.884547 5.941574 7.118119 3.630477 3.552763 0.000000 5.680310 2.436788 3.761326 2.875130 5.983353 6.603870 8.092863 4.668966 4.192208 1.418176 0.000000 6.790685 2.469964 2.960834 3.740536 5.387437 6.890040 7.710675 4.308060 4.623347 1.417375 2.467102 0.000000 1.265933 3.650224 3.657123 2.589003 2.984894 1.408052 3.640183 2.533368 1.493695 4.983915 5.440537 6.107656 0.000000 3.577037 4.441395 3.614685 4.046515 1.420837 1.350367 1.372008 2.258241 2.711877 5.850361 6.761563 6.560290 2.407280 0.000000 7.042083 3.722460 4.936773 4.279877 7.269922 8.007707 9.439336 5.978441 5.591662 2.434669 1.407448 2.829161 6.845309 8.124814 0.000000 7.961130 3.748749 4.368004 4.902428 6.796762 8.247561 9.121049 5.708112 5.923337 2.439068 2.833514 1.411521 7.386261 7.963982 2.444110 0.000000 8.078351 4.242198 5.190775 5.126901 7.628849 8.745233 9.906469 6.423237 6.334975 2.820445 2.455186 2.453091 7.711052 8.661818 1.416112 1.412735 0.000000 5.674337 2.137617 1.018084 3.245264 2.872808 4.913425 5.186764 2.182490 3.248116 2.787627 4.166363 2.734182 4.617255 4.215553 5.149822 4.094051 5.131248 0.000000 4.935837 2.641597 4.043843 2.520088 5.982331 6.180161 7.910119 4.658554 3.862871 2.173037 1.092737 3.448729 4.903111 6.546634 2.188881 3.926046 3.454378 4.657267 0.000000 7.026285 2.742805 2.678689 4.097140 4.935345 6.757220 7.255467 4.052351 4.697842 2.202741 3.469072 1.095594 6.180053 6.225787 3.924059 2.165204 3.435962 2.129445 4.364522 0.000000 7.428433 4.597454 5.889759 4.925427 8.144790 8.649531 10.238356 6.830777 6.273501 3.425107 2.163193 3.923960 7.403153 8.897065 1.094807 3.437870 2.181162 6.178717 2.514598 5.018790 0.000000 8.925300 4.633435 5.025638 5.865344 7.380130 9.038935 9.709221 6.404058 6.791013 3.429434 3.928372 2.168096 8.273921 8.632088 3.439193 1.094885 2.179362 4.561281 5.020859 2.476082 4.347117 0.000000 9.110760 5.336622 6.264281 6.197214 8.706925 9.835726 10.992913 7.512551 7.422332 3.914906 3.445217 3.443801 8.785115 9.754197 2.183189 2.179059 1.094462 6.149560 4.360315 4.335013 2.516515 2.513327 0.000000 5.593806 6.027539 4.881339 5.929135 2.470925 3.252759 1.016765 3.779654 4.663127 7.351629 8.445205 7.768461 4.470625 2.072141 9.739665 9.168631 10.071186 5.114650 8.383617 7.186247 10.605265 9.655186 11.140076 0.000000 4.758593 6.499914 5.639113 6.017768 3.268252 2.500687 1.017196 4.309459 4.661846 7.910624 8.794293 8.594218 3.907478 2.060421 10.169037 10.002368 10.721965 6.139930 8.512287 8.193303 10.912678 10.632613 11.814069 1.778918 0.000000 C10H8N6O 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 0 220.14659999999992 AuxInfo=1/0/N:17,15,16,11,12,10,9,8,13,14,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:25O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;;s3s5;s4s8;s2;s10;s10;s1s6s9;s5s6s7;s11;s12;s15s16;s3;s11;s12;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3715105 0.2352310 0.2011617 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6162 LenP2D= 20758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -788.132542777412 -786.245909544045 1.886633233367 -787.830238633360 -1.584329089315 -788.499299187512 -0.669060554152 -788.473208940144 0.026090247368 -788.530211946644 -0.057003006500 -788.549016951493 -0.018805004849 -788.549644171595 -0.000627220102 -788.550050567425 -0.000406395829 -788.550072627637 -0.000022060213 -788.550076936705 -0.000004309067 -788.550093909419 -0.000016972714 -788.550093988530 -0.000000079111 -788.550093980042 0.000000008488 -788.550094135944 -0.000000155902 -788.550094166045 -0.000000030101 -788.550094167013 -0.000000000968 -788.550094167072 -0.000000000059 -788.550094167115 -0.000000000043 -788.550094167 19 7.850450314468e+02 -4.020078146225e+03 1.355425418045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509293. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 1.48D+03 2.93D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 3.92D+02 4.44D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 1.88D+00 1.23D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 1.57D-03 4.10D-03. 67 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 4.60D-07 5.67D-05. 19 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 3.63D-11 8.35D-07. 2 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 7.17D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.182 6.278 163.854 0.290 -1.881 59.624 700.769 11.294 419.127 0.989 -2.739 90.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.300S Sun Dec 3 04:13:28 2017 -18.71818 -14.15977 -14.12231 -14.08680 -14.02227 -14.00804 -13.97447 -10.01395 -10.01200 -9.99887 -9.99145 -9.96528 -9.95162 -9.94354 -9.93984 -9.93930 -9.93675 -1.06792 -0.93283 -0.91328 -0.88641 -0.85729 -0.82665 -0.79592 -0.78623 -0.71508 -0.70543 -0.64925 -0.63568 -0.61919 -0.58389 -0.58039 -0.53960 -0.53299 -0.50185 -0.48361 -0.47918 -0.47145 -0.44740 -0.43956 -0.43304 -0.42300 -0.41091 -0.39695 -0.36256 -0.35374 -0.34556 -0.34196 -0.33651 -0.31906 -0.30574 -0.29304 -0.26274 -0.26061 -0.25973 -0.21035 -0.20139 -0.19866 -0.18307 -0.12214 -0.07326 -0.05294 -0.03226 -0.01785 -0.00474 0.03665 0.06330 0.07002 0.07231 0.08753 0.09694 0.10221 0.11157 0.11968 0.13134 0.13774 0.14129 0.16232 0.16665 0.18186 0.19171 0.20342 0.21808 0.22307 0.23047 0.23676 0.24416 0.24771 0.25156 0.26977 0.28002 0.29615 0.30217 0.30846 0.31681 0.31984 0.32738 0.33281 0.33481 0.33937 0.34301 0.35360 0.35864 0.36397 0.36792 0.37326 0.39043 0.39594 0.40775 0.41568 0.42140 0.43596 0.44081 0.44453 0.45035 0.45429 0.48128 0.50214 0.52310 0.52753 0.53610 0.53880 0.55013 0.56982 0.58585 0.58989 0.60372 0.60848 0.62460 0.62912 0.63374 0.65325 0.67274 0.68753 0.71280 0.72630 0.74473 0.76962 0.80154 0.82082 0.82375 0.84621 0.87101 0.88645 0.89266 0.91575 0.91712 0.92307 0.92810 0.95261 0.97168 1.00727 1.00967 1.03970 1.06567 1.09926 1.13440 1.15083 1.21297 1.25090 1.27413 1.32264 1.35470 1.40817 1.43670 1.44585 1.45483 1.54005 1.73380 22.23653 22.31870 22.44029 22.50718 22.52122 22.53524 22.59485 22.61747 22.64061 22.73318 31.39003 31.43915 31.45343 31.50457 31.53273 31.54932 41.58660 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 N N N N C C C C C C C C C C H H H H H H H H -0.225495 -0.164765 -0.357384 0.027050 -0.104526 -0.060977 -0.576931 0.165455 -0.140463 0.492713 -0.367014 -0.378037 0.037772 0.035437 -0.186246 -0.195391 -0.246172 0.346648 0.294706 0.213563 0.240563 0.236429 0.241084 0.330593 0.341391 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 17 O N N N N N N C C C C C C C C C C -0.225495 -0.164765 -0.010737 0.027050 -0.104526 -0.060977 0.095053 0.165455 -0.140463 0.492713 -0.072308 -0.164474 0.037772 0.035437 0.054316 0.041038 -0.005088 0.00000 2.45312845e+00 -2.96067695e+00 -2.15749926e-01 3.35181854e+02 6.27828021e+00 1.63854042e+02 2.90226198e-01 -1.88105804e+00 5.96243478e+01 -6.4722 -5.0359 -0.0006 0.0002 0.0003 2.4606 21.9619 47.0921 96.1597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8419 47.0819 96.1544 107.3301 170.8940 199.4211 229.9558 256.2305 280.7050 293.5900 339.5512 397.1745 426.1791 444.8186 489.4063 497.5323 500.6679 530.2952 547.0502 573.7881 611.0380 615.3142 643.8091 660.9546 687.1358 695.6493 717.2727 757.6693 785.9841 803.2365 826.6247 900.5891 910.2375 960.4444 974.2803 984.3203 996.4570 1000.7042 1015.2577 1038.8434 1082.4465 1141.0516 1167.4539 1177.2997 1194.2084 1211.0709 1273.2025 1324.9848 1332.9442 1364.5698 1382.0722 1390.3992 1435.5389 1452.3795 1487.8356 1497.7504 1564.9606 1594.6217 1602.5928 1608.1066 1629.3206 3134.7135 3146.1344 3157.3373 3173.8011 3187.7227 3549.2988 3608.7612 3711.8740 4.1100 5.9845 5.8116 7.4776 6.5724 7.1428 4.3724 7.6057 5.3689 6.0234 4.0512 2.5411 1.5708 5.6061 4.6306 1.3180 3.9477 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