Gaussian 09 GINC-KIMIK2034 CBGUSER 000144689 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:13,16,9,10,11,12,14,15,7,8,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,12.1,13.1,14.2,15.2/rA:26ON2N2N1N1CC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:;s2;;;s2;s3;s1;s7;s7;s8s9;s8s10;s6;s4s6;s5s6;s1;s9;s10;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23692.inp" -scrdir="/scratch/" chk=000144689.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144689 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 16 16 16 8 16 3 6 7 14 15 13 14 15 9 10 11 12 11 17 12 18 19 20 21 22 23 24 25 26 1.3611 1.4268 1.2515 1.4625 1.3983 1.1606 1.1607 1.5259 1.4692 1.4692 1.3949 1.3949 1.3949 1.3948 1.3949 1.0871 1.3949 1.087 1.0846 1.0865 1.0972 1.0969 1.0976 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 2 2 2 2 13 13 14 3 3 9 1 1 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 21 21 22 1 1 1 24 24 25 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 6 7 13 14 15 14 15 15 9 10 10 11 12 12 11 17 17 12 18 18 9 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.0723 111.9455 109.985 108.2323 106.6505 106.6741 110.8023 110.7954 113.3874 120.0088 119.9973 119.994 120.0052 119.9959 119.9988 120.0073 120.4792 119.5135 119.9987 120.5393 119.462 119.9956 123.8424 116.162 120.0056 120.3358 119.6587 111.4376 112.8487 110.9741 107.4495 107.1994 106.6294 111.5586 111.5539 107.1702 112.2673 106.9729 106.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 4 5 4 5 14 15 14 15 6 6 6 6 9 25 9 25 -1 -1 -2 -2 180.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0732 179.9124 180.0486 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 16 16 8 8 8 6 3 3 3 2 2 2 2 2 14 14 14 15 15 15 3 3 10 10 3 3 9 9 1 1 12 12 1 1 11 11 7 7 17 17 7 7 18 18 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 16 16 16 3 6 6 6 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 24 25 26 7 13 14 15 9 10 21 22 23 21 22 23 21 22 23 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 20 0.0045 179.927 63.2369 -63.2132 -179.9813 179.9422 -59.2619 59.9996 -178.5283 90.0085 -89.9796 -55.9471 65.0526 -175.3363 -172.5536 -51.5539 68.0572 60.6841 -178.3162 -58.7051 -179.9854 0.058 0.0026 -179.9539 179.9854 -0.0538 -0.0026 179.9582 179.9104 -0.0853 -0.0122 179.9921 -179.9104 0.0795 0.0122 -179.9979 0.0048 -179.9992 179.9617 -0.0422 -0.0048 -179.9947 -179.966 0.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5984 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.39D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00410 0.00915 0.01332 0.01963 0.02128 0.02156 0.02157 0.02160 0.02169 0.02183 0.02204 0.02221 0.02422 0.04931 0.05402 0.05638 0.05888 0.05971 0.06364 0.06951 0.07646 0.08657 0.09850 0.10750 0.13900 0.14430 0.15145 0.15881 0.15993 0.16010 0.16015 0.16034 0.16051 0.16171 0.16632 0.20332 0.21092 0.21255 0.22185 0.23116 0.23731 0.24584 0.25590 0.27982 0.29980 0.30683 0.33675 0.34004 0.34031 0.34091 0.34210 0.34374 0.34810 0.35168 0.35217 0.35336 0.35516 0.36361 0.39003 0.40101 0.42279 0.43078 0.45051 0.46401 0.47047 0.47347 0.51849 0.53622 0.86969 1.20701 1.27496 RFO step: Lambda=-4.26811027D-08. 1 2 3 0.00279456 0.00000304 0.00000000 0.00000183 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.63024 2.77803 2.45057 2.90550 2.69628 2.25196 2.25212 2.94665 2.81137 2.80879 2.68944 2.68931 2.69350 2.68500 2.65176 2.06852 2.64691 2.06813 2.06701 2.06605 2.08195 2.08267 2.08254 2.09039 2.09038 2.07687 2.06571 1.95754 2.02294 1.85215 1.99473 1.84966 1.92757 1.92578 1.91168 2.18446 2.00822 2.09047 2.16957 2.01100 2.10261 2.09690 2.07813 2.10814 2.10189 2.06388 2.11741 2.08778 2.10809 2.08731 2.08671 2.07162 2.12485 1.89979 1.90421 1.93016 1.90843 1.91186 1.90924 1.93852 1.93878 1.83068 1.92047 1.91668 1.91687 3.15033 3.12680 3.10427 3.16374 0.00559 -3.13312 1.06902 -1.07460 3.13862 3.12589 -2.10301 0.02555 2.13240 0.04181 -3.10861 -0.91676 1.16459 -3.01788 -3.08761 -1.00626 1.09445 1.07948 -3.12236 -1.02165 3.13352 -0.00157 0.00114 -3.13395 -3.13709 0.00300 -0.00382 3.13628 -3.14081 -0.00281 -0.00224 3.13575 3.13843 0.00036 -0.00040 -3.13847 0.00185 -3.13619 3.13683 -0.00121 0.00343 3.14138 -3.13663 0.00133 -0.00005 -0.00009 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00020 0.00003 0.00025 -0.00024 0.00001 0.00003 -0.00023 -0.00010 0.00008 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00011 -0.00011 0.00005 -0.00005 -0.00006 -0.00012 0.00017 0.00011 -0.00005 -0.00003 0.00010 -0.00008 -0.00001 0.00010 -0.00008 0.00003 0.00007 -0.00010 0.00005 0.00002 -0.00006 0.00005 -0.00009 0.00004 0.00003 0.00008 -0.00012 0.00002 0.00000 0.00007 -0.00004 -0.00002 -0.00003 0.00006 0.00007 0.00009 -0.00015 -0.00003 -0.00003 0.00011 -0.00023 0.00008 -0.00007 -0.00001 0.00000 0.00008 0.00018 0.00013 0.00011 -0.00301 -0.00286 -0.00305 -0.00034 -0.00050 0.00029 0.00025 0.00026 0.00029 0.00025 0.00026 0.00017 0.00013 0.00014 -0.00022 -0.00023 -0.00006 -0.00007 0.00021 0.00033 0.00007 0.00018 0.00008 0.00013 0.00006 0.00011 -0.00007 -0.00008 -0.00005 -0.00007 0.00000 -0.00005 0.00000 -0.00005 -0.00001 0.00000 -0.00013 -0.00012 -0.00004 -0.00011 -0.00003 0.00008 0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00012 0.00005 -0.00003 0.00000 -0.00002 0.00008 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00005 0.00010 0.00010 -0.00005 -0.00002 -0.00008 -0.00001 0.00006 -0.00001 0.00003 -0.00002 -0.00006 -0.00011 0.00020 0.00009 0.00005 -0.00021 -0.00029 -0.00001 -0.00009 -0.00005 0.00019 -0.00084 -0.00076 -0.00076 -0.00010 0.00023 0.00038 0.00035 0.00037 0.00036 0.00032 0.00035 0.00032 0.00029 0.00031 0.00016 0.00018 -0.00017 -0.00016 -0.00011 -0.00022 0.00020 0.00009 0.00000 0.00006 0.00008 0.00014 0.00001 -0.00001 -0.00006 -0.00008 0.00004 -0.00002 0.00002 -0.00004 -0.00008 -0.00005 0.00004 0.00006 -0.00017 -0.00031 0.00000 0.00033 -0.00020 0.00000 0.00002 -0.00027 -0.00008 0.00005 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00004 0.00004 0.00002 0.00010 0.00001 0.00011 -0.00008 -0.00006 -0.00014 0.00025 0.00007 -0.00004 -0.00002 0.00009 -0.00007 -0.00003 0.00010 -0.00007 0.00002 0.00008 -0.00011 0.00005 0.00005 -0.00010 0.00004 -0.00004 -0.00001 0.00003 0.00011 -0.00013 -0.00003 0.00010 0.00018 -0.00009 -0.00004 -0.00011 0.00006 0.00013 0.00008 -0.00012 -0.00005 -0.00009 0.00001 -0.00003 0.00017 -0.00002 -0.00022 -0.00028 0.00007 0.00009 0.00009 0.00030 -0.00384 -0.00363 -0.00381 -0.00044 -0.00028 0.00067 0.00059 0.00063 0.00065 0.00058 0.00061 0.00049 0.00042 0.00045 -0.00006 -0.00005 -0.00023 -0.00022 0.00011 0.00011 0.00026 0.00027 0.00008 0.00019 0.00014 0.00025 -0.00006 -0.00009 -0.00011 -0.00015 0.00003 -0.00008 0.00002 -0.00009 -0.00009 -0.00005 -0.00009 -0.00006 2.63007 2.77772 2.45057 2.90583 2.69608 2.25195 2.25214 2.94637 2.81128 2.80884 2.68947 2.68931 2.69353 2.68499 2.65176 2.06852 2.64692 2.06814 2.06703 2.06606 2.08196 2.08269 2.08255 2.09042 2.09042 2.07689 2.06582 1.95755 2.02305 1.85206 1.99467 1.84952 1.92782 1.92585 1.91164 2.18444 2.00832 2.09039 2.16954 2.01110 2.10255 2.09692 2.07821 2.10804 2.10194 2.06393 2.11731 2.08782 2.10805 2.08731 2.08674 2.07173 2.12471 1.89975 1.90430 1.93034 1.90834 1.91182 1.90913 1.93857 1.93891 1.83075 1.92035 1.91664 1.91679 3.15034 3.12677 3.10444 3.16372 0.00537 -3.13340 1.06909 -1.07450 3.13871 3.12619 -2.10686 0.02192 2.12859 0.04137 -3.10888 -0.91609 1.16519 -3.01726 -3.08696 -1.00568 1.09506 1.07996 -3.12194 -1.02120 3.13346 -0.00162 0.00090 -3.13418 -3.13699 0.00311 -0.00355 3.13655 -3.14073 -0.00263 -0.00210 3.13601 3.13837 0.00027 -0.00052 -3.13862 0.00188 -3.13627 3.13685 -0.00130 0.00334 3.14133 -3.13672 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.009380 0.002795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.636379e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 16 16 16 8 16 3 6 7 14 15 13 14 15 9 10 11 12 11 17 12 18 19 20 21 22 23 24 25 26 1.3919 1.4701 1.2968 1.5375 1.4268 1.1917 1.1918 1.5593 1.4877 1.4863 1.4232 1.4231 1.4253 1.4208 1.4033 1.0946 1.4007 1.0944 1.0938 1.0933 1.1017 1.1021 1.102 1.1062 1.1062 1.099 -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 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 8 3 2 2 2 2 13 13 14 3 3 9 1 1 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 21 21 22 1 1 1 24 24 25 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 6 7 13 14 15 14 15 15 9 10 10 11 12 12 11 17 17 12 18 18 9 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 118.3567 112.1586 115.9061 106.1202 114.2897 105.978 110.4417 110.3392 109.5312 125.1605 115.0627 119.7749 124.3071 115.2219 120.4708 120.1433 119.0679 120.7877 120.4296 118.2514 121.3189 119.621 120.7846 119.5941 119.5599 118.6951 121.7447 108.8497 109.103 110.59 109.3448 109.5414 109.3915 111.069 111.0841 104.89 110.0348 109.8178 109.8288 -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 A40 A41 A42 4 5 4 14 15 14 6 6 6 9 25 9 -1 -1 -2 180.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1526 177.8614 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 16 16 8 8 8 6 3 3 3 2 2 2 2 2 14 14 14 15 15 15 3 3 10 10 3 3 9 9 1 1 12 12 1 1 11 11 7 7 17 17 7 7 18 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 8 8 16 16 16 3 6 6 6 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 24 25 26 7 13 14 15 9 10 21 22 23 21 22 23 21 22 23 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 0.3204 -179.5145 61.2504 -61.57 179.8298 179.1003 -120.4938 1.4637 122.1775 2.3958 -178.1101 -52.5265 66.7262 -172.912 -176.907 -57.6544 62.7074 61.8494 -178.8979 -58.5361 179.5372 -0.0901 0.0651 -179.5622 -179.7422 0.1721 -0.2187 179.6956 -179.9553 -0.1613 -0.1286 179.6654 179.8187 0.0206 -0.0231 -179.8212 0.106 -179.6904 179.7269 -0.0696 0.1963 179.9881 -179.7154 -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 0 204.14389999999992 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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 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|25 H 1S|2S|26 H 1S|2S 1.13221 0.85947 0.93942 0.88053 1.04884 1.19311 1.23219 0.21541 0.34840 0.38394 1.16009 0.82975 0.91600 0.90111 0.92425 0.87524 1.02000 0.02966 0.22348 0.16663 1.15986 0.83006 0.90393 0.86619 0.99322 0.86956 1.01666 0.03649 0.22240 0.17421 1.16042 0.82957 0.95506 0.74093 0.82248 1.07932 0.82055 0.19320 0.14848 0.19839 1.16043 0.82958 0.95495 0.74674 0.87180 0.88151 0.96801 0.18730 0.18650 0.16559 1.17427 0.81378 0.75108 0.49836 0.85100 0.87000 0.91770 -0.08002 -0.00257 -0.02344 1.17423 0.81387 0.76708 0.32522 0.84274 0.92505 0.87375 -0.03705 -0.12164 0.09163 1.17438 0.81403 0.77988 0.25426 0.78166 0.93016 0.86046 -0.01425 -0.02572 0.08806 1.17433 0.81402 0.75036 0.55730 0.92273 0.90032 0.81365 0.14037 0.16320 0.18259 1.17434 0.81408 0.75233 0.53260 0.91989 0.88385 0.83341 0.10278 0.13684 0.22065 1.17427 0.81413 0.74934 0.50427 0.92084 0.89664 0.84604 0.05466 0.14624 0.24192 1.17430 0.81412 0.75061 0.51988 0.91721 0.90269 0.82927 0.06218 0.17069 0.18907 1.17419 0.81429 0.72788 0.72752 0.95564 0.93280 0.84578 0.24128 0.19246 0.12898 1.17453 0.81374 0.77864 0.29859 0.81598 0.93924 0.80537 0.23365 0.10914 0.22673 1.17453 0.81363 0.77792 0.29720 0.83729 0.83692 0.88281 0.21133 0.20144 0.16217 1.17427 0.81430 0.74863 0.68134 0.92705 0.84681 0.89503 0.20690 0.12841 0.14304 0.51602 0.23831 0.51651 0.24399 0.51860 0.22188 0.51396 0.22676 0.50812 0.24202 0.50547 0.21727 0.50849 0.24140 0.51639 0.25852 0.51630 0.25742 0.51587 0.23013 3.8345 -0.4416 1.9929 4.3440 -89.7411 -97.9382 -94.3437 11.9844 -18.4465 -11.7186 4.2666 -3.9305 -0.3360 11.9844 -18.4465 -11.7186 97.3345 -22.5211 7.3373 39.7068 26.9106 12.5625 14.5846 4.8839 7.0147 10.7343 -5209.0784 -754.6421 -533.3927 171.8152 -347.6845 31.1415 -13.1700 -12.8992 -1.4477 -1145.9704 -1021.9984 -206.7627 -123.4400 0.4396 -42.2020 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 0 204.14389999999992 AuxInfo=1/0/N:13,16,9,10,11,12,14,15,7,8,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,12.1,13.1,14.2,15.2/rA:26ON2N2N1N1CC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:;s2;;;s2;s3;s1;s7;s7;s8s9;s8s10;s6;s4s6;s5s6;s1;s9;s10;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394506 0.000000 5.630951 1.296787 0.000000 8.712283 3.600027 3.373256 0.000000 9.274452 3.428140 4.357692 4.406677 0.000000 7.865787 1.537527 2.355778 2.679081 2.677923 0.000000 4.211397 2.309589 1.426811 4.703270 5.424006 3.685095 0.000000 1.391865 5.010256 4.245342 7.384019 7.946016 6.474675 2.822429 0.000000 3.747626 2.813367 2.529822 5.901998 5.729801 4.348674 1.423189 2.444965 0.000000 3.668100 3.573332 2.404446 5.082806 6.562337 4.754304 1.423120 2.438095 2.462175 0.000000 2.491027 4.213039 3.789957 7.139537 7.041840 5.745429 2.449556 1.425338 1.403253 2.834649 0.000000 2.375183 4.755559 3.707009 6.475132 7.736447 6.058252 2.450787 1.420839 2.839422 1.400683 2.470689 0.000000 8.592287 2.475222 3.400269 3.524493 3.530367 1.559298 4.573248 7.228888 5.041097 5.682560 6.403217 6.919523 0.000000 8.234261 2.541479 2.643359 1.191684 3.482657 1.487711 4.063054 6.861091 5.092392 4.751224 6.414763 6.145317 2.503015 0.000000 8.578320 2.414820 3.353378 3.481461 1.191769 1.486347 4.542144 7.210906 4.993929 5.674193 6.366584 6.914316 2.500354 2.429207 0.000000 1.470073 7.100318 6.550000 9.795810 9.836208 8.626158 5.132720 2.458062 4.298225 4.894411 2.895796 3.730601 9.254857 9.192830 9.228771 0.000000 4.658686 2.536093 2.784567 6.009975 5.147588 4.020831 2.176552 3.445024 1.094612 3.448107 2.177095 3.933832 4.568846 5.043176 4.496726 4.971319 0.000000 4.553781 3.857505 2.566661 4.486233 6.660353 4.746730 2.167355 3.441529 3.442154 1.094407 3.928586 2.180199 5.729540 4.401922 5.731553 5.869735 4.333986 0.000000 2.777613 4.894311 4.686395 8.059295 7.506796 6.426754 3.438897 2.196338 2.163695 3.928451 1.093814 3.464794 6.975051 7.252245 6.929006 2.585616 2.503746 5.022327 0.000000 2.556576 5.723066 4.587569 7.026831 8.650974 6.937784 3.453130 2.169297 3.932308 2.183727 3.450584 1.093309 7.818238 6.853974 7.822733 4.024773 5.026836 2.544792 4.355096 0.000000 8.509459 2.623087 3.763033 4.543118 3.594360 2.180659 4.715991 7.182678 4.864860 5.972803 6.185188 7.091055 1.101721 3.444057 2.751781 9.005565 4.191632 6.209656 6.598638 8.066367 0.000000 8.314770 2.749277 3.359525 3.547840 4.550233 2.184230 4.433169 6.983988 4.998148 5.393058 6.282782 6.600271 1.102101 2.725049 3.444724 9.041173 4.685402 5.387745 6.912567 7.437227 1.798008 0.000000 9.667001 3.450372 4.333399 3.629362 3.596148 2.203302 5.591610 8.296203 6.113494 6.646719 7.487010 7.927991 1.102033 2.787847 2.752167 10.347875 5.624025 6.589546 8.057524 8.793516 1.800137 1.798782 0.000000 2.133998 7.000821 6.559105 9.841368 9.444928 8.526114 5.186707 2.782883 4.224787 5.125034 2.884805 4.099448 9.238246 9.176555 8.956736 1.106185 4.767549 6.134910 2.386092 4.519649 8.932528 9.156110 10.314423 0.000000 2.134185 6.997479 6.567782 9.859883 9.840246 8.523042 5.192334 2.785337 4.227221 5.133106 2.885216 4.105923 8.972974 9.190181 9.189682 1.106184 4.770546 6.145521 2.384400 4.527574 8.644985 8.711229 10.074278 1.812652 0.000000 2.049225 8.146512 7.529932 10.708653 10.890211 9.663045 6.104020 3.324991 5.360890 5.704058 3.964735 4.423471 10.303979 10.164801 10.282956 1.099035 6.065692 6.602794 3.679944 4.474344 10.079173 10.052993 11.396899 1.804402 1.804522 0.000000 1.3275968 0.2118339 0.1962103 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5910 LenP2D= 19703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.48D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -718.061906341887 -717.627099878681 0.434806463207 -718.031849463463 -0.404749584783 -716.876284472961 1.155564990502 -718.260429500685 -1.384145027724 -718.278358168933 -0.017928668248 -718.295712096888 -0.017353927955 -718.297869154228 -0.002157057340 -718.298050289068 -0.000181134840 -718.298057074946 -0.000006785878 -718.298061049624 -0.000003974678 -718.298116710392 -0.000055660768 -718.298114206165 0.000002504227 -718.298117206130 -0.000002999966 -718.298117313229 -0.000000107099 -718.298117326190 -0.000000012960 -718.298117335533 -0.000000009343 -718.298117336935 -0.000000001402 -718.298117337019 -0.000000000084 -718.298117337017 0.000000000002 -718.298117337 20 7.160442455122e+02 -3.597429089517e+03 1.200919036533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50860380e+00 -1.73756907e-01 7.84060368e-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 26 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021849952 -0.024986009 0.009566519 0.010278195 -0.025694678 -0.037399090 -0.000215013 0.018316233 0.025396274 -0.011976537 0.067205102 0.001653849 -0.030230876 -0.032463220 -0.048360290 -0.020392934 0.004456442 0.007548527 0.026952147 0.003153595 0.002345366 -0.003814207 0.010908655 -0.005770356 -0.003290087 0.007700963 -0.002273274 0.002435268 -0.008594646 0.006437478 -0.014354609 0.014768282 -0.004388069 0.001852783 -0.012534469 0.007772256 -0.016964851 -0.009563256 0.020561764 -0.003093808 -0.056810742 -0.004386087 0.021490564 0.033150066 0.040619316 0.019017773 0.003505867 -0.007271860 -0.003991291 0.003823806 -0.001161410 -0.003308549 -0.003321900 0.002836447 0.005382571 0.001042973 -0.002457915 0.004380387 -0.003459408 0.000454294 0.002133561 -0.003972242 -0.003894947 0.005075190 0.005330535 -0.002682156 -0.004512042 -0.000228349 -0.001521830 -0.003354236 0.008498402 0.000602206 -0.005173668 0.004442067 -0.006048997 0.003824317 -0.004674070 0.001821984 0.067205102 0.017439038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -718.341425165607 -718.341566405678 -0.000141240071 -718.341568022015 -0.000001616337 -718.341568752594 -0.000000730579 -718.341568874098 -0.000000121504 -718.341581125597 -0.000012251498 -718.341581156375 -0.000000030778 -718.341581181133 -0.000000024758 -718.341581266917 -0.000000085784 -718.341581277362 -0.000000010445 -718.341581278076 -0.000000000714 -718.341581278111 -0.000000000035 -718.341581278101 0.000000000010 -718.341581278 13 7.148252981449e+02 -3.546359813073e+03 1.176401921594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.823548 -14.069540 -14.069302 -14.035923 -14.030307 -10.028428 -9.998477 -9.973711 -9.967736 -9.962955 -9.956402 -9.937579 -9.937195 -9.934568 -9.929228 -9.928470 -0.999796 -0.973678 -0.860946 -0.847696 -0.812716 -0.784184 -0.722143 -0.710817 -0.673262 -0.640613 -0.615714 -0.580990 -0.555199 -0.538114 -0.507247 -0.484703 -0.458847 -0.438247 -0.430492 -0.423254 -0.407212 -0.404703 -0.390193 -0.384672 -0.379916 -0.370749 -0.361869 -0.352410 -0.340511 -0.327885 -0.319590 -0.315817 -0.308099 -0.305555 -0.302995 -0.301566 -0.294686 -0.257114 -0.221379 -0.209892 -0.127790 -0.063211 -0.057711 -0.045688 -0.029446 -0.010525 -0.001815 0.019613 0.049720 0.070994 0.076834 0.085033 0.104788 0.109388 0.126286 0.128410 0.133984 0.135863 0.143829 0.148271 0.151623 0.156753 0.163104 0.173251 0.188641 0.193735 0.209825 0.209997 0.219686 0.240561 0.256010 0.260018 0.262783 0.271821 0.274103 0.278063 0.291118 0.301945 0.311801 0.316482 0.322138 0.338285 0.342403 0.344829 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1.490653 1.557976 1.512750 1.414228 1.673100 1.426296 1.185997 1.281425 1.261987 1.309916 1.323675 1.253552 1.458744 1.137360 1.298640 1.723743 1.364872 1.507586 1.755336 1.789302 1.654903 1.729959 2.024083 1.596550 1.606658 1.652700 1.145153 1.762369 1.971741 1.952503 1.422760 1.899299 1.815359 1.852038 1.932399 2.026473 1.953590 1.610104 1.208268 1.358292 1.862676 1.613898 1.562379 1.421883 1.589047 1.392427 1.432756 1.468452 1.191672 1.807569 1.477309 1.256396 1.527803 0.950117 1.836179 1.322183 1.318175 1.967492 1.792178 1.292753 1.321048 1.539074 1.730823 2.151450 1.553287 2.079764 1.385212 1.346683 1.411510 1.365029 2.088391 1.472182 1.807135 2.068423 1.832615 1.832060 1.567610 1.604636 1.690890 1.461506 1.840615 2.397957 1.671654 2.182322 1.404582 2.086740 1.855519 1.508859 1.704065 1.993328 1.987317 2.109996 2.550842 2.175369 2.294892 2.695451 2.372188 2.170462 2.227833 2.105510 1.888623 2.114796 2.193435 2.132592 2.190885 2.543202 2.644371 2.552170 2.975361 3.666166 3.194977 3.363694 2.809515 3.149993 3.000656 2.732773 2.760065 2.845460 3.183214 3.122407 2.584473 2.671006 2.685709 2.714261 2.857646 2.865111 2.807696 2.567953 3.252991 2.751588 3.188673 3.567812 3.709193 3.022964 4.000797 4.122797 5.365986 57.411299 57.419694 57.391254 57.408785 57.406312 57.403459 57.406251 57.392130 57.386568 57.398488 57.382390 80.088428 80.061069 80.064954 80.042397 105.841463 7.148252981449D+02 PT3557.900S 2017-07-20T00:35:09.000+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 25 26 O N N N N C C C C C C C C C C C H H H H H H H H H H -0.233509 -0.046211 -0.072583 0.051603 0.047578 0.229829 0.345127 0.357075 -0.418868 -0.370771 -0.348344 -0.330018 -0.740844 -0.195614 -0.195241 -0.565790 0.245663 0.239498 0.259521 0.259278 0.249856 0.277261 0.250112 0.225097 0.226289 0.254007 0.00000 -10.02843 -9.99848 -9.97371 -9.96774 -9.96296 -9.95640 -9.93758 -9.93720 -9.93457 -9.92923 -9.92847 -0.99980 -0.97368 -0.86095 -0.84770 -0.81272 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0.90425 0.92808 0.93815 0.95934 0.99741 1.02018 1.02193 1.02632 1.06007 1.07661 1.08217 1.09102 1.10537 1.14155 1.15931 1.22661 1.26237 1.29582 1.30070 1.31761 1.44583 1.46497 1.48691 1.76348 22.24159 22.40482 22.48898 22.50930 22.54413 22.56574 22.57857 22.59833 22.61559 22.68122 22.74529 31.42071 31.46407 31.48027 31.54387 41.52869 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 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 -18.82355 -14.06954 -14.06930 -14.03592 -14.03031 -10.02843 -9.99848 -9.97371 -9.96774 -9.96296 -9.95640 -9.93758 -9.93720 -9.93457 -9.92923 -9.92847 -0.99980 -0.97368 -0.86095 -0.84770 -0.81272 -0.78418 -0.72214 -0.71082 -0.67326 -0.64061 -0.61571 -0.58099 -0.55520 -0.53811 -0.50725 -0.48470 -0.45885 -0.43825 -0.43049 -0.42325 -0.40721 -0.40470 -0.39019 -0.38467 -0.37992 -0.37075 -0.36187 -0.35241 -0.34051 -0.32789 -0.31959 -0.31582 -0.30810 -0.30556 -0.30300 -0.30157 -0.29469 -0.25711 -0.22138 -0.20989 -0.12779 -0.06321 -0.05771 -0.04569 -0.02945 -0.01052 -0.00181 0.01961 0.04972 0.07099 0.07683 0.08503 0.10479 0.10939 0.12629 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|25 H 1S|2S|26 H 1S|2S 1.13234 0.85935 0.94724 0.89984 1.02695 1.28530 1.11553 0.22716 0.46367 0.29234 1.16013 0.82986 0.90986 0.92338 0.86552 0.85579 1.06028 0.03483 0.25704 0.20731 1.15998 0.82992 0.90783 0.84189 0.94240 0.79359 1.10226 0.07353 0.25092 0.16568 1.16049 0.82955 0.95938 0.75557 0.81785 0.83038 1.04468 0.21212 0.21085 0.15955 1.16049 0.82956 0.95963 0.75689 0.86836 0.91442 0.91053 0.20097 0.19025 0.19090 1.17443 0.81380 0.74661 0.53279 0.83733 0.90025 0.83507 -0.03650 -0.00476 0.02783 1.17435 0.81408 0.76643 0.35157 0.83346 0.83851 0.92350 0.00752 0.20834 -0.04070 1.17451 0.81400 0.78287 0.31772 0.76609 0.79580 0.95341 -0.02079 0.17769 -0.08877 1.17439 0.81403 0.75437 0.56409 0.93145 0.74785 0.92762 0.05427 0.20714 0.11027 1.17443 0.81403 0.75959 0.55298 0.92453 0.73939 0.93486 0.02971 0.21465 0.15421 1.17432 0.81413 0.74761 0.53332 0.91503 0.80331 0.91851 0.01150 0.26627 0.12894 1.17434 0.81413 0.75060 0.54469 0.93107 0.79346 0.90635 0.07122 0.23607 0.10309 1.17426 0.81431 0.73011 0.71752 0.93644 0.81639 0.95275 0.20822 0.10203 0.21712 1.17462 0.81370 0.78281 0.33678 0.79305 0.79594 0.92136 0.21861 0.21141 0.11544 1.17463 0.81380 0.78434 0.31980 0.82133 0.84605 0.84571 0.20130 0.17447 0.17177 1.17435 0.81431 0.74931 0.69245 0.91906 0.96093 0.75510 0.20059 0.18096 0.09018 0.50944 0.21687 0.50998 0.22192 0.51425 0.23736 0.50989 0.22707 0.50616 0.24238 0.50707 0.24531 0.50640 0.25309 0.51100 0.25889 0.51116 0.26013 0.51202 0.23395 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 26 O N N N N C C C C C C C C C C C H H H H H H H H H H -0.249726 -0.103989 -0.067975 0.019592 0.017990 0.173160 0.122950 0.327474 -0.285486 -0.298384 -0.312931 -0.325016 -0.669146 -0.163718 -0.153198 -0.537248 0.273687 0.268098 0.248388 0.263038 0.251460 0.247627 0.240513 0.230104 0.228709 0.254027 0.00000 2.50523453e+00 -1.41694717e+00 -1.17036813e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3677 -3.6015 -2.9748 7.8973 -85.9441 -95.3365 -99.4278 13.9219 -6.3980 1.7942 7.6254 -1.7671 -5.8583 13.9219 -6.3980 1.7942 144.8685 -66.3734 -117.3180 -1.9515 -80.6435 -84.0789 71.2958 -27.8978 -23.5102 -1.0226 -5513.4032 -393.5145 -1039.8858 182.3686 -112.2120 -17.5200 -27.4800 359.1852 -34.8735 -1111.3326 -1242.0453 -230.1664 22.2535 50.6916 50.9538 0 -718.3415813 9.782E-9 2.442E-5 5.6693061,-1.3137752,-4.3555309,10.3505553,-4.7567561,1.3339589 C01 [X(C11H10N4O1)] 2.5052345 -1.4169472 -1.1703681 @ -0.000012112 -0.000008447 -0.000089738 0.000035210 0.000004248 0.000000854 0.000024902 -0.000003361 -0.000037205 -0.000005020 0.000023362 0.000005797 -0.000012472 0.000015443 -0.000021449 -0.000046119 -0.000035285 0.000021645 -0.000021237 0.000017830 0.000031462 0.000061827 0.000001847 0.000010122 -0.000029542 -0.000009468 0.000009599 -0.000020700 -0.000002766 -0.000009155 0.000005856 0.000009701 -0.000001547 0.000013277 -0.000002494 -0.000014460 0.000011159 0.000054294 0.000006765 0.000014157 -0.000023338 -0.000016437 0.000007580 -0.000006302 0.000008260 -0.000047367 0.000015846 0.000116151 0.000007886 -0.000006368 -0.000007732 0.000009633 0.000002544 0.000007984 0.000003493 -0.000012804 -0.000004230 -0.000008682 0.000002997 0.000010700 0.000005656 -0.000001285 -0.000002452 -0.000006628 -0.000005322 0.000006186 -0.000004397 -0.000011276 -0.000003813 0.000000153 -0.000001903 -0.000012880 0.000003911 -0.000011462 -0.000010907 0.000009578 -0.000006231 -0.000003522 204.14389999999992 AuxInfo=1/0/N:13,16,9,10,11,12,14,15,7,8,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,12.1,13.1,14.2,15.2/rA:26ON2N2N1N1CC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:;s2;;;s2;s3;s1;s7;s7;s8s9;s8s10;s6;s4s6;s5s6;s1;s9;s10;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000144689 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:13,16,9,10,11,12,14,15,7,8,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,12.1,13.1,14.2,15.2/rA:26ON2N2N1N1CC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:;s2;;;s2;s3;s1;s7;s7;s8s9;s8s10;s6;s4s6;s5s6;s1;s9;s10;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21115.inp" -scrdir="/scratch/" chk=000144689-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 000144689 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000038 0.057021 0.020385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.725647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.7910083400 180 424 180 56 56 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 26 26 26 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 0 204.14389999999992 AuxInfo=1/0/N:13,16,9,10,11,12,14,15,7,8,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,12.1,13.1,14.2,15.2/rA:26ON2N2N1N1CC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:;s2;;;s2;s3;s1;s7;s7;s8s9;s8s10;s6;s4s6;s5s6;s1;s9;s10;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394506 0.000000 5.630951 1.296787 0.000000 8.712283 3.600027 3.373256 0.000000 9.274452 3.428140 4.357692 4.406677 0.000000 7.865787 1.537527 2.355778 2.679081 2.677922 0.000000 4.211397 2.309589 1.426811 4.703269 5.424006 3.685095 0.000000 1.391865 5.010255 4.245342 7.384019 7.946016 6.474675 2.822430 0.000000 3.747626 2.813367 2.529822 5.901999 5.729801 4.348675 1.423189 2.444965 0.000000 3.668100 3.573333 2.404446 5.082806 6.562338 4.754305 1.423120 2.438095 2.462175 0.000000 2.491027 4.213038 3.789956 7.139537 7.041839 5.745429 2.449556 1.425338 1.403252 2.834649 0.000000 2.375183 4.755560 3.707009 6.475132 7.736447 6.058252 2.450788 1.420840 2.839422 1.400683 2.470689 0.000000 8.592287 2.475223 3.400270 3.524493 3.530367 1.559299 4.573248 7.228888 5.041098 5.682561 6.403217 6.919523 0.000000 8.234262 2.541479 2.643360 1.191684 3.482657 1.487710 4.063055 6.861091 5.092392 4.751224 6.414763 6.145318 2.503015 0.000000 8.578320 2.414820 3.353378 3.481461 1.191768 1.486347 4.542144 7.210907 4.993930 5.674194 6.366584 6.914317 2.500354 2.429207 0.000000 1.470072 7.100317 6.550000 9.795810 9.836207 8.626158 5.132720 2.458062 4.298225 4.894410 2.895796 3.730601 9.254858 9.192830 9.228771 0.000000 4.658686 2.536093 2.784567 6.009975 5.147588 4.020831 2.176552 3.445024 1.094612 3.448107 2.177095 3.933833 4.568846 5.043176 4.496726 4.971319 0.000000 4.553782 3.857505 2.566661 4.486233 6.660353 4.746730 2.167355 3.441530 3.442154 1.094408 3.928586 2.180199 5.729540 4.401922 5.731553 5.869735 4.333987 0.000000 2.777612 4.894311 4.686395 8.059295 7.506796 6.426754 3.438897 2.196338 2.163694 3.928451 1.093815 3.464795 6.975052 7.252245 6.929007 2.585616 2.503747 5.022327 0.000000 2.556576 5.723065 4.587569 7.026831 8.650973 6.937785 3.453130 2.169297 3.932308 2.183727 3.450583 1.093308 7.818238 6.853974 7.822733 4.024773 5.026836 2.544792 4.355096 0.000000 8.509459 2.623087 3.763033 4.543118 3.594359 2.180659 4.715990 7.182678 4.864861 5.972804 6.185187 7.091056 1.101722 3.444057 2.751781 9.005565 4.191632 6.209655 6.598638 8.066367 0.000000 8.314770 2.749277 3.359525 3.547840 4.550232 2.184229 4.433169 6.983988 4.998148 5.393058 6.282781 6.600271 1.102101 2.725049 3.444724 9.041172 4.685402 5.387744 6.912567 7.437226 1.798008 0.000000 9.667000 3.450371 4.333399 3.629361 3.596147 2.203301 5.591609 8.296203 6.113494 6.646719 7.487009 7.927991 1.102032 2.787847 2.752166 10.347875 5.624024 6.589546 8.057524 8.793515 1.800136 1.798782 0.000000 2.133998 7.000821 6.559105 9.841368 9.444927 8.526114 5.186706 2.782882 4.224786 5.125034 2.884805 4.099448 9.238246 9.176555 8.956735 1.106185 4.767549 6.134910 2.386092 4.519649 8.932527 9.156109 10.314422 0.000000 2.134185 6.997478 6.567781 9.859883 9.840245 8.523042 5.192334 2.785336 4.227221 5.133106 2.885216 4.105923 8.972975 9.190180 9.189682 1.106184 4.770546 6.145522 2.384399 4.527575 8.644984 8.711229 10.074278 1.812652 0.000000 2.049225 8.146512 7.529932 10.708653 10.890212 9.663045 6.104021 3.324991 5.360890 5.704057 3.964735 4.423471 10.303980 10.164801 10.282957 1.099035 6.065693 6.602794 3.679944 4.474344 10.079174 10.052994 11.396899 1.804403 1.804523 0.000000 C11H10N4O 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 0 204.14389999999992 AuxInfo=1/0/N:13,16,9,10,11,12,14,15,7,8,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,12.1,13.1,14.2,15.2/rA:26ON2N2N1N1CC3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:;s2;;;s2;s3;s1;s7;s7;s8s9;s8s10;s6;s4s6;s5s6;s1;s9;s10;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3275969 0.2118339 0.1962103 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= 6786 NPrTT= 35346 LenC2= 5910 LenP2D= 19703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.48D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -718.118315517759 -717.848517227561 0.269798290198 -718.175511000663 -0.326993773101 -718.286834247107 -0.111323246444 -718.317431463652 -0.030597216545 -718.339800483284 -0.022369019633 -718.341150351044 -0.001349867759 -718.341485214426 -0.000334863382 -718.341530292717 -0.000045078291 -718.341535613115 -0.000005320397 -718.341583400269 -0.000047787154 -718.341580647563 0.000002752705 -718.341583704168 -0.000003056604 -718.341583755893 -0.000000051725 -718.341583790678 -0.000000034785 -718.341583800858 -0.000000010179 -718.341583801628 -0.000000000771 -718.341583801720 -0.000000000092 -718.341583801707 0.000000000013 -718.341583802 19 7.148252715453e+02 -3.546359686269e+03 1.176401822582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 9.23D+02 2.66D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 3.92D+02 3.81D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.28D+00 1.55D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 1.32D-03 5.14D-03. 63 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 3.08D-07 5.63D-05. 14 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 2.16D-11 5.71D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 2.36D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.082 2.600 141.164 0.516 -2.844 86.996 513.247 31.557 306.596 -0.784 -8.635 145.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.200S 2017-07-22T01:35:15.000+02:00 -18.82355 -14.06954 -14.06930 -14.03592 -14.03031 -10.02843 -9.99847 -9.97371 -9.96774 -9.96296 -9.95640 -9.93758 -9.93720 -9.93457 -9.92923 -9.92847 -0.99980 -0.97368 -0.86095 -0.84770 -0.81272 -0.78419 -0.72214 -0.71082 -0.67326 -0.64061 -0.61571 -0.58099 -0.55520 -0.53812 -0.50725 -0.48470 -0.45885 -0.43825 -0.43049 -0.42325 -0.40721 -0.40470 -0.39019 -0.38467 -0.37992 -0.37075 -0.36187 -0.35241 -0.34051 -0.32789 -0.31959 -0.31582 -0.30810 -0.30556 -0.30300 -0.30157 -0.29469 -0.25712 -0.22138 -0.20989 -0.12779 -0.06321 -0.05771 -0.04569 -0.02945 -0.01052 -0.00181 0.01961 0.04972 0.07099 0.07683 0.08503 0.10478 0.10939 0.12628 0.12841 0.13398 0.13586 0.14383 0.14827 0.15162 0.15675 0.16310 0.17325 0.18862 0.19373 0.20983 0.21000 0.21968 0.24056 0.25601 0.26001 0.26279 0.27181 0.27410 0.27806 0.29110 0.30193 0.31178 0.31647 0.32212 0.33828 0.34241 0.34482 0.35082 0.35694 0.37192 0.37379 0.37670 0.38697 0.39501 0.40356 0.40896 0.41733 0.42077 0.42387 0.44545 0.44692 0.46492 0.48121 0.49512 0.50154 0.53331 0.56753 0.58161 0.59608 0.60152 0.61003 0.62005 0.63191 0.63615 0.65384 0.67064 0.67434 0.68512 0.70004 0.75642 0.75953 0.78204 0.79614 0.81909 0.84043 0.85005 0.89062 0.90425 0.92808 0.93816 0.95931 0.99741 1.02020 1.02195 1.02632 1.06006 1.07662 1.08218 1.09102 1.10536 1.14153 1.15928 1.22661 1.26236 1.29582 1.30069 1.31759 1.44584 1.46496 1.48693 1.76350 22.24159 22.40482 22.48898 22.50930 22.54412 22.56573 22.57857 22.59833 22.61559 22.68122 22.74529 31.42071 31.46407 31.48027 31.54387 41.52869 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 26 O N N N N C C C C C C C C C C C H H H H H H H H H H -0.249736 -0.103932 -0.067994 0.019603 0.017995 0.173117 0.122897 0.327507 -0.285486 -0.298412 -0.312953 -0.325020 -0.669179 -0.163680 -0.153202 -0.537226 0.273705 0.268106 0.248401 0.263043 0.251464 0.247640 0.240526 0.230090 0.228711 0.254015 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 N N N N C C C C C C C C C C C -0.249736 -0.103932 -0.067994 0.019603 0.017995 0.173117 0.122897 0.327507 -0.011780 -0.030306 -0.064552 -0.061977 0.070451 -0.163680 -0.153202 0.175589 0.00000 2.57495427e+00 -1.06127641e+00 1.37735697e+00 2.71082233e+02 2.59968677e+00 1.41164312e+02 5.15665765e-01 -2.84437066e+00 8.69961552e+01 -3.7525 -0.0006 -0.0005 0.0001 1.9036 5.5836 16.8839 42.5783 63.3458 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 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|A|A|A 16.6826 42.5745 63.3433 75.8434 112.6880 122.0074 141.9196 171.6888 197.5694 210.3257 223.7926 240.2063 256.6880 268.8941 330.5130 380.6518 412.5055 431.9989 464.7972 477.6557 505.0332 527.4311 543.8783 552.8874 612.9975 628.7666 692.0482 741.5247 766.5902 820.2664 821.4532 852.8707 862.9851 942.3248 974.7976 977.5293 982.2549 993.4531 1046.8208 1108.4096 1109.2780 1111.3865 1149.5316 1158.1182 1182.9243 1214.8390 1246.2731 1294.9833 1371.6625 1381.3671 1393.5690 1435.3783 1441.8931 1460.7883 1465.6772 1469.5657 1470.9611 1487.9122 1570.1822 1614.4190 2197.1038 2200.4484 2973.0460 3011.0227 3067.2142 3124.0421 3127.1009 3136.7844 3153.2270 3160.5692 3172.8521 3182.0832 4.6355 6.1004 6.5382 5.2470 4.4093 8.5704 6.5185 4.4292 2.1693 2.9336 1.1679 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