Gaussian 09 GINC-KIMIK2159 CBGUSER 000151052 EM64L-G09RevD.01 2-Sep-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 202.10329999999993 0 1 AuxInfo=1/0/N:8,12,11,13,9,10,15,14,6,7,5,3,4,1,2/CRV:2.3,4.3,5.3,7.3,8.3,10.2,13.1,15.1/rA:26OO1OO1NNN2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s5;s7s9;s5s7;s1s2s10;s3s4s11;s8;s8;s10;s11;s11;s12;s13;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28324.inp" -scrdir="/scratch/" chk=000151052.chk nprocshared=12 mem=21GB #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 000151052 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 10 10 11 11 11 12 13 14 25 14 15 26 15 9 11 13 10 23 24 12 13 9 10 16 17 12 14 18 15 19 20 21 22 1.3582 0.981 1.2229 1.3578 0.9809 1.222 1.3454 1.4436 1.3672 1.4642 1.0193 1.0191 1.3724 1.3146 1.512 1.5347 1.099 1.0976 1.3494 1.5157 1.0958 1.5041 1.0932 1.0956 1.0802 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 9 9 11 10 10 23 12 9 9 9 10 10 16 5 5 8 6 6 6 8 8 14 5 5 5 15 15 19 7 7 9 5 5 7 1 1 2 3 3 4 1 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 11 13 13 23 24 24 13 10 16 17 16 17 17 8 12 12 8 14 18 14 18 18 15 19 20 19 20 20 9 21 21 7 22 22 2 10 10 4 11 11 111.8803 111.8787 128.2887 106.0593 125.6521 110.1521 109.9878 106.7313 104.7471 112.6578 108.2976 109.1454 110.2386 110.7074 105.5174 122.1486 107.4529 130.3985 109.5745 106.7442 107.6011 111.269 111.8931 109.5602 112.3553 109.0187 107.4818 110.1645 108.9678 108.7571 109.9373 121.2284 128.8344 111.8035 122.6165 125.5799 123.4573 110.5709 125.9586 123.6945 109.9225 126.3828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 11 11 13 13 9 9 9 13 13 13 9 9 11 11 23 23 23 24 24 24 13 13 12 12 10 10 16 16 17 17 9 9 9 16 16 16 17 17 17 5 5 8 8 6 6 8 8 18 18 5 5 19 19 20 20 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 15 15 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 2 10 4 11 8 12 8 12 15 19 20 15 19 20 7 22 7 22 8 14 18 8 14 18 9 21 5 22 5 12 5 12 5 12 6 14 18 6 14 18 6 14 18 7 21 7 21 1 2 1 2 1 2 3 4 3 4 3 4 -0.5996 -179.3478 0.0387 179.919 0.0044 179.9902 -179.9908 -0.005 90.0039 -32.4084 -150.1287 -90.0018 147.5859 29.8657 -0.0143 -179.9205 179.9904 0.0842 -59.6581 60.9407 178.4722 -177.0319 -56.4331 61.0984 -0.0297 179.9676 0.0268 179.9296 89.9978 -89.9844 -147.8033 32.2145 -33.4053 146.6126 -159.6556 82.5348 -40.3955 79.2464 -38.5632 -161.4935 -37.1257 -154.9353 82.1344 0.0218 -179.9753 -179.9941 0.0089 145.4026 -33.3071 -95.0891 86.2012 29.1703 -149.5394 -179.8598 0.0165 -58.0979 121.7784 61.1399 -118.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 6328 NPrTT= 32733 LenC2= 5803 LenP2D= 19809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.84D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00245 0.00327 0.00472 0.00709 0.00767 0.01631 0.01798 0.02239 0.02253 0.02372 0.02570 0.02855 0.03413 0.03835 0.04109 0.04446 0.04955 0.05235 0.05336 0.05496 0.05728 0.06039 0.06602 0.09318 0.10313 0.13009 0.13933 0.15239 0.15957 0.16008 0.16047 0.16053 0.16134 0.16787 0.18364 0.21223 0.22675 0.23517 0.24492 0.24790 0.24936 0.25093 0.25126 0.26434 0.27466 0.29350 0.30494 0.31760 0.32273 0.33872 0.34197 0.34287 0.34327 0.34725 0.35817 0.36059 0.36812 0.39657 0.44202 0.44473 0.45857 0.47499 0.51127 0.51283 0.51724 0.53316 0.53676 0.55492 0.61684 0.92399 0.94219 RFO step: Lambda=-1.89236116D-08. 1 2 0.00124730 0.00000066 0.00000040 0.00000005 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 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 2.64298 1.88359 2.36464 2.64598 1.88094 2.34983 2.66942 2.74956 2.64408 2.77982 1.94057 1.93753 2.65596 2.53742 2.83767 2.95069 2.08953 2.08829 2.64167 2.90967 2.08544 2.89738 2.08941 2.08503 2.05604 2.05673 1.91798 1.91761 2.22142 1.87005 2.19041 1.97111 1.99516 1.95040 1.83423 2.00293 1.88686 1.95618 1.87975 1.86776 1.86430 2.16546 1.82892 2.28865 1.90541 1.96443 1.89616 1.89649 1.92214 1.87909 1.98405 1.94062 1.91481 1.87654 1.88759 1.85492 1.94216 2.11458 2.22644 1.94936 2.13968 2.19414 2.14205 1.95279 2.18816 2.15577 1.89859 2.22868 -0.06347 3.09794 -0.01270 3.11169 0.06128 -3.09746 -3.13306 -0.00862 1.32026 -0.80031 -2.84711 -1.75940 2.40321 0.35641 0.01075 -3.13184 3.10079 -0.04180 -1.08264 1.02473 3.10402 2.94469 -1.23112 0.84817 0.00224 -3.13746 -0.00797 3.13465 1.39344 -1.72614 -2.79175 0.37186 -0.74168 2.42193 -3.10625 1.02853 -1.02578 1.07501 -1.07340 -3.12771 -0.92401 -3.07241 1.15646 0.00409 -3.13955 3.12683 -0.01681 2.18405 -0.93711 -1.98665 1.17538 0.09483 -3.02633 2.98363 -0.17609 -1.14366 1.97980 0.85268 -2.30704 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00012 -0.00003 -0.00004 0.00002 0.00002 -0.00009 -0.00004 -0.00001 0.00005 0.00003 0.00007 0.00002 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00005 -0.00008 0.00001 0.00005 0.00014 0.00009 0.00022 0.00000 -0.00002 0.00004 0.00007 0.00010 -0.00016 -0.00002 -0.00003 -0.00001 0.00003 0.00017 -0.00012 0.00011 0.00003 -0.00005 -0.00014 -0.00002 0.00002 0.00008 -0.00008 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00012 0.00015 -0.00002 0.00000 0.00057 0.00039 0.00006 -0.00011 0.00034 0.00044 0.00038 0.00093 0.00103 0.00098 0.00005 0.00013 -0.00045 -0.00037 -0.00056 -0.00048 -0.00066 -0.00108 -0.00100 -0.00119 -0.00011 0.00002 0.00004 -0.00004 -0.00030 -0.00008 -0.00016 0.00006 -0.00012 0.00010 0.00060 0.00062 0.00081 0.00049 0.00051 0.00070 0.00054 0.00056 0.00075 0.00014 -0.00001 -0.00005 -0.00020 -0.00109 -0.00106 -0.00093 -0.00090 -0.00106 -0.00103 -0.00007 -0.00005 -0.00011 -0.00009 -0.00016 -0.00014 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00004 0.00005 0.00004 0.00001 -0.00005 0.00006 0.00004 -0.00003 -0.00002 0.00001 -0.00005 -0.00001 0.00006 -0.00001 -0.00008 -0.00004 0.00005 0.00002 0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00015 0.00033 -0.00003 -0.00010 0.00013 0.00012 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00010 0.00015 0.00013 -0.00001 -0.00002 -0.00011 -0.00013 -0.00003 -0.00004 -0.00003 -0.00017 -0.00017 -0.00016 0.00000 -0.00004 0.00000 0.00002 0.00035 0.00037 0.00032 0.00033 0.00039 0.00040 0.00019 0.00027 0.00014 0.00017 0.00025 0.00013 0.00019 0.00026 0.00014 0.00000 0.00004 -0.00001 0.00002 -0.00070 -0.00052 -0.00073 -0.00055 -0.00065 -0.00046 -0.00040 -0.00047 -0.00043 -0.00050 -0.00043 -0.00050 0.00001 0.00002 0.00006 0.00001 0.00002 0.00003 0.00005 -0.00006 0.00003 -0.00010 -0.00004 -0.00005 0.00000 0.00000 -0.00011 0.00001 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00005 0.00000 0.00002 0.00017 0.00013 0.00027 0.00001 -0.00007 0.00009 0.00010 0.00006 -0.00018 -0.00001 -0.00008 -0.00002 0.00009 0.00017 -0.00020 0.00007 0.00007 -0.00004 -0.00007 -0.00003 0.00002 0.00010 -0.00011 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00005 -0.00005 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00027 0.00047 -0.00005 -0.00010 0.00069 0.00051 0.00008 -0.00011 0.00031 0.00046 0.00038 0.00103 0.00118 0.00111 0.00004 0.00011 -0.00056 -0.00050 -0.00059 -0.00052 -0.00069 -0.00125 -0.00118 -0.00135 -0.00011 -0.00001 0.00004 -0.00003 0.00005 0.00029 0.00016 0.00040 0.00026 0.00050 0.00079 0.00089 0.00095 0.00066 0.00076 0.00083 0.00073 0.00083 0.00089 0.00014 0.00003 -0.00007 -0.00018 -0.00179 -0.00158 -0.00166 -0.00145 -0.00170 -0.00149 -0.00047 -0.00052 -0.00054 -0.00059 -0.00059 -0.00064 2.64300 1.88361 2.36470 2.64598 1.88096 2.34986 2.66948 2.74951 2.64410 2.77971 1.94053 1.93748 2.65596 2.53742 2.83756 2.95070 2.08952 2.08834 2.64168 2.90970 2.08544 2.89742 2.08942 2.08503 2.05604 2.05673 1.91790 1.91753 2.22138 1.87005 2.19043 1.97128 1.99529 1.95067 1.83424 2.00287 1.88696 1.95628 1.87981 1.86757 1.86429 2.16538 1.82890 2.28874 1.90557 1.96423 1.89623 1.89656 1.92211 1.87902 1.98402 1.94064 1.91491 1.87643 1.88761 1.85492 1.94217 2.11455 2.22646 1.94936 2.13964 2.19419 2.14201 1.95285 2.18814 2.15577 1.89859 2.22867 -0.06320 3.09841 -0.01274 3.11160 0.06198 -3.09695 -3.13299 -0.00872 1.32057 -0.79986 -2.84673 -1.75837 2.40439 0.35751 0.01080 -3.13173 3.10022 -0.04230 -1.08323 1.02422 3.10333 2.94343 -1.23230 0.84682 0.00212 -3.13747 -0.00793 3.13463 1.39349 -1.72586 -2.79159 0.37225 -0.74141 2.42243 -3.10546 1.02942 -1.02483 1.07567 -1.07263 -3.12688 -0.92328 -3.07158 1.15735 0.00423 -3.13952 3.12676 -0.01699 2.18225 -0.93869 -1.98832 1.17393 0.09312 -3.02782 2.98316 -0.17661 -1.14420 1.97921 0.85209 -2.30768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.006375 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.784114e-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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 10 10 11 11 11 12 13 14 25 14 15 26 15 9 11 13 10 23 24 12 13 9 10 16 17 12 14 18 15 19 20 21 22 1.3986 0.9968 1.2513 1.4002 0.9954 1.2435 1.4126 1.455 1.3992 1.471 1.0269 1.0253 1.4055 1.3427 1.5016 1.5614 1.1057 1.1051 1.3979 1.5397 1.1036 1.5332 1.1057 1.1034 1.088 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 9 9 11 10 10 23 12 9 9 9 10 10 16 5 5 8 6 6 6 8 8 14 5 5 5 15 15 19 7 7 9 5 5 7 1 1 2 3 3 4 1 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 11 13 13 23 24 24 13 10 16 17 16 17 17 8 12 12 8 14 18 14 18 18 15 19 20 19 20 20 9 21 21 7 22 22 2 10 10 4 11 11 109.892 109.8708 127.2782 107.146 125.5013 112.9363 114.314 111.7498 105.0935 114.7596 108.1091 112.0806 107.7016 107.0145 106.8164 124.0718 104.7894 131.1298 109.1717 112.5537 108.6422 108.6606 110.1306 107.6638 113.6777 111.1892 109.7107 107.5181 108.1511 106.2788 111.2775 121.1566 127.5658 111.6902 122.5945 125.7152 122.7305 111.8866 125.372 123.5166 108.7811 127.6938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 11 11 13 13 9 9 9 13 13 13 9 9 11 11 23 23 23 24 24 24 13 13 12 12 10 10 16 16 17 17 9 9 9 16 16 16 17 17 17 5 5 8 8 6 6 8 8 18 18 5 5 19 19 20 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 14 14 15 15 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 2 10 4 11 8 12 8 12 15 19 20 15 19 20 7 22 7 22 8 14 18 8 14 18 9 21 5 22 5 12 5 12 5 12 6 14 18 6 14 18 6 14 18 7 21 7 21 1 2 1 2 1 2 3 4 3 4 3 -3.6364 177.4987 -0.7274 178.287 3.5113 -177.4712 -179.5112 -0.4937 75.6454 -45.8545 -163.1276 -100.8064 137.6937 20.4206 0.6161 -179.4411 177.662 -2.3951 -62.0309 58.7128 177.8473 168.7181 -70.5381 48.5963 0.1282 -179.7633 -0.4568 179.6025 79.838 -98.9008 -159.9554 21.3058 -42.4949 138.7663 -177.9749 58.9307 -58.7728 61.5933 -61.501 -179.2046 -52.9419 -176.0363 66.2601 0.2345 -179.8827 179.154 -0.9632 125.1366 -53.6923 -113.8269 67.3442 5.4332 -173.3957 170.9494 -10.0891 -65.527 113.4345 48.855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.10329999999993 AuxInfo=1/0/N:8,12,11,13,9,10,15,14,6,7,5,3,4,1,2/CRV:2.3,4.3,5.3,7.3,8.3,10.2,13.1,15.1/rA:26OO1OO1NNN2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s5;s7s9;s5s7;s1s2s10;s3s4s11;s8;s8;s10;s11;s11;s12;s13;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274131 0.000000 7.248402 7.720565 0.000000 6.727324 7.127529 2.275508 0.000000 4.289024 5.362438 3.626326 2.800171 0.000000 3.514246 2.771018 5.608132 5.685099 4.468570 0.000000 4.364929 5.764398 5.663105 4.301259 2.220945 5.900406 0.000000 3.238198 3.259538 4.648036 3.874153 2.502174 2.450501 3.713021 0.000000 3.370635 4.188141 4.536109 3.457642 1.345375 3.776226 2.228808 1.511961 0.000000 2.364116 2.443313 5.388167 5.133334 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85938 0.95425 0.87062 1.16212 1.09483 1.21465 0.36165 0.29296 0.43959 1.13248 0.85920 0.97488 0.83162 1.12648 1.20771 1.06672 0.28541 0.41294 0.31640 1.13228 0.85946 0.95148 0.86608 1.13666 1.12465 1.21831 0.34510 0.33241 0.42407 1.13251 0.85916 0.97879 0.84060 1.16012 1.16759 1.06224 0.38867 0.38297 0.22003 1.15911 0.83100 0.83523 0.65395 1.04175 0.99711 1.10065 0.15144 0.05813 0.29718 1.15938 0.83099 0.84407 0.78699 1.13080 0.96931 0.96738 0.41254 0.27155 0.15300 1.15975 0.83036 0.88959 0.72673 0.90166 1.15627 0.87901 0.03274 0.28978 0.18688 1.17420 0.81412 0.72205 0.67728 0.89574 0.90389 0.90158 0.16226 0.15735 0.15454 1.17422 0.81406 0.75686 0.24949 0.83136 0.95226 0.85438 -0.06351 -0.09066 0.09879 1.17431 0.81405 0.73816 0.56281 0.87222 0.80442 0.94403 0.05130 0.02869 0.22675 1.17417 0.81418 0.73549 0.67455 0.91051 0.87012 0.92455 0.14855 0.11843 0.14621 1.17423 0.81414 0.75367 0.51617 0.90268 0.88714 0.87449 0.20692 0.11950 0.22356 1.17427 0.81423 0.77433 0.39904 0.93486 0.79815 0.89311 0.16031 0.11979 0.21253 1.17461 0.81386 0.81433 0.21228 0.91004 0.78858 0.76333 0.13131 0.14141 0.12486 1.17457 0.81404 0.81345 0.17139 0.82078 0.78241 0.86891 0.14218 0.11109 0.10894 0.51227 0.23364 0.51297 0.23404 0.51784 0.20878 0.50955 0.19566 0.50900 0.21179 0.51996 0.21798 0.51681 0.22997 0.50473 0.21217 0.50939 0.21964 0.47884 0.14300 0.47516 0.13383 0.3826 -3.6924 2.6120 4.5391 -74.9044 -97.0381 -87.8550 -11.3365 0.8020 2.7402 11.6948 -10.4390 -1.2558 -11.3365 0.8020 2.7402 56.4301 -38.4725 2.0007 -6.5695 -6.8815 42.7356 -6.9711 2.1190 -9.4227 17.5795 -2672.8551 -1417.2730 -308.0073 -271.3708 -141.7737 -86.6202 32.4293 12.3884 -2.1116 -492.1300 -568.7671 -248.0848 43.5708 -24.8317 17.6537 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 0 202.10329999999993 AuxInfo=1/0/N:8,12,11,13,9,10,15,14,6,7,5,3,4,1,2/CRV:2.3,4.3,5.3,7.3,8.3,10.2,13.1,15.1/rA:26OO1OO1NNN2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s5;s7s9;s5s7;s1s2s10;s3s4s11;s8;s8;s10;s11;s11;s12;s13;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326888 0.000000 6.767493 7.609658 0.000000 6.420974 6.628821 2.330142 0.000000 4.063665 4.827476 3.690285 2.905878 0.000000 3.528658 3.040463 5.891456 5.353550 4.669855 0.000000 4.591263 5.004628 5.770293 4.548602 2.269231 6.044503 0.000000 3.461372 3.115242 4.737718 3.544484 2.574306 2.471957 3.787046 0.000000 3.516925 3.656492 4.610085 3.350290 1.412597 3.837177 2.314189 1.501631 0.000000 2.435648 2.483388 5.321469 4.725079 3.388027 1.471015 4.676928 1.561437 2.580108 0.000000 4.655724 5.664070 2.386140 2.495694 1.455005 4.741699 3.663730 3.137178 2.569484 3.687295 0.000000 3.886303 3.808867 5.752620 4.310983 2.226599 4.883719 1.405476 2.640183 1.397914 3.610711 3.649672 0.000000 4.653098 5.474932 4.611774 3.777626 1.399184 5.900224 1.342746 3.710809 2.262413 4.532593 2.537567 2.182008 0.000000 1.398607 1.251315 6.597775 5.899668 3.970191 2.504418 4.570299 2.519396 3.022044 1.539731 4.634378 3.504871 4.757712 0.000000 5.920824 6.546665 1.400190 1.243476 2.501922 5.181865 4.523460 3.589440 3.319016 4.442790 1.533228 4.419558 3.490300 5.630854 0.000000 3.928720 2.861469 5.656370 4.155566 3.425837 2.704707 4.126081 1.105731 2.123614 2.170406 4.159483 2.792048 4.359292 2.735836 4.456348 0.000000 4.347031 4.100439 4.001022 2.823733 2.826012 2.623820 4.425551 1.105077 2.173402 2.160809 2.939048 3.438752 4.107598 3.460148 2.953246 1.775063 0.000000 2.411114 3.321591 4.763249 4.644143 3.177870 2.102280 4.786417 2.200460 2.841417 1.103565 3.146250 3.984781 4.366653 2.149373 4.080279 3.090743 2.537140 0.000000 4.130866 5.268054 2.660587 3.130948 2.121911 4.000805 4.338094 2.959887 2.838567 3.064560 1.105668 4.081885 3.348295 4.137003 2.143327 4.059737 2.747906 2.313333 0.000000 5.151785 6.463455 2.538894 3.226147 2.101742 5.685697 3.967354 4.175782 3.431299 4.584093 1.103351 4.292637 2.669577 5.384803 2.149924 5.198704 4.039485 3.899026 1.767431 0.000000 4.125022 3.502873 6.730341 5.131450 3.290928 5.089875 2.177487 3.060825 2.234387 3.957929 4.683508 1.088010 3.214808 3.572240 5.374407 2.819022 3.958475 4.551350 5.027418 5.369689 0.000000 5.421971 6.478195 4.633735 4.166238 2.186996 6.798791 2.166504 4.695252 3.302636 5.437563 2.843386 3.242718 1.088375 5.694597 3.737077 5.407230 4.975910 5.116342 3.744138 2.545138 4.236696 0.000000 3.999419 2.848555 6.608244 5.764342 5.193770 1.026907 6.302728 2.728483 4.147776 2.096617 5.449955 5.017360 6.346999 2.753169 5.789883 2.526563 2.962148 2.985006 4.833362 6.449199 5.017336 7.319889 0.000000 3.621845 3.435452 6.386901 6.152853 5.362448 1.025294 6.787404 3.396985 4.654551 2.111184 5.305969 5.691165 6.585185 2.859824 5.838821 3.695977 3.539755 2.391299 4.423073 6.149886 5.910649 7.425849 1.698843 0.000000 0.996754 2.417899 7.684600 7.246256 4.753841 4.314969 4.859092 4.222686 4.152432 3.307509 5.493423 4.218952 5.123737 1.974406 6.791472 4.524850 5.190548 3.401083 5.055604 5.928586 4.273899 5.874585 4.636519 4.374953 0.000000 7.606787 8.264265 0.995352 2.427250 4.453226 6.388553 6.443337 5.277222 5.256397 5.970928 3.268371 6.380929 5.348415 7.317592 1.974508 6.091043 4.412044 5.513396 3.557962 3.483719 7.308640 5.378206 7.030673 6.917834 8.532587 0.000000 0.8269457 0.4048613 0.3215318 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= 170 170 170 170 170 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5822 LenP2D= 19825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.98D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.283906420920 -775.388616758570 -0.104710337650 -775.491105728450 -0.102488969879 -774.761674138097 0.729431590353 -775.564129360314 -0.802455222218 -775.627828521125 -0.063699160810 -775.633931084725 -0.006102563600 -775.634154905661 -0.000223820937 -775.634179557190 -0.000024651529 -775.634189383897 -0.000009826707 -775.634321805931 -0.000132422034 -775.634321875345 -0.000000069414 -775.634321950402 -0.000000075057 -775.634322006968 -0.000000056566 -775.634322021790 -0.000000014821 -775.634322022421 -0.000000000632 -775.634322022453 -0.000000000031 -775.634322022467 -0.000000000014 -775.634322022 18 7.734953177940e+02 -3.855294234573e+03 1.286519776671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113384103. IVT= 110450 IEndB= 110450 NGot= 2818572288 MDV= 2707776958 LenX= 2707776958 LenY= 2707746933 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50522244e-01 -1.45270882e+00 1.02764931e+00 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006248394 0.017456976 0.019269642 -0.033004932 -0.011591190 -0.029390894 0.005221593 -0.019327516 0.021225913 0.007545647 0.014364117 -0.034607054 0.029383712 -0.009051869 0.023275910 0.007693792 -0.012958885 0.001849497 -0.000130460 0.036371586 -0.001407507 0.010077501 0.019207872 -0.002342596 -0.043618708 -0.059952594 -0.029837780 -0.004173607 -0.016911829 -0.002098296 -0.007921498 0.008462775 0.005206799 -0.023852892 0.031090804 -0.018414329 0.033384445 0.012136237 0.020545034 0.028326938 0.010234597 0.015817468 -0.008777679 0.000292140 0.010045530 -0.003475016 -0.000620556 -0.003396526 -0.001053431 -0.008184275 0.002980445 0.002885228 0.005178649 0.002789740 0.000043339 -0.007597713 0.004095863 0.003018916 -0.003876669 0.006302672 -0.004005936 0.000720682 -0.002806025 0.004191358 0.001442411 0.002217854 -0.000969185 -0.003294712 -0.010637854 -0.003784350 -0.007352933 0.008480238 -0.011096650 0.007585017 -0.001626913 0.007843481 -0.003823121 -0.007536831 0.059952594 0.016523762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.657591556988 -775.657615646785 -0.000024089797 -775.657615517216 0.000000129570 -775.657615820422 -0.000000303206 -775.657615848556 -0.000000028134 -775.657615864905 -0.000000016349 -775.657615865484 -0.000000000579 -775.657615865559 -0.000000000075 -775.657615865571 -0.000000000012 -775.657615866 9 7.722861142347e+02 -3.837703484103e+03 1.278629463874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113384103. IVT= 110450 IEndB= 110450 NGot= 2818572288 MDV= 2707776958 LenX= 2707776958 LenY= 2707746933 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= 14878 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 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 -18.836201 -18.820622 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3.978945 4.809403 4.725469 5.191016 5.184075 57.407158 57.410857 57.401818 57.395732 57.389321 57.399044 57.390977 57.389216 80.073046 80.071331 80.071164 105.854805 105.853970 105.842217 105.841472 7.722861142347D+02 PT3051.700S Sat Sep 2 18:52:43 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 26 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.382379 -0.213836 -0.390509 -0.192679 -0.125524 -0.526007 -0.052779 -0.562996 0.422764 -0.216744 -0.516759 -0.472503 -0.280642 0.125389 0.192235 0.254092 0.252987 0.273379 0.294787 0.279205 0.262058 0.253224 0.283103 0.270972 0.378157 0.391007 0.00000 -13.99780 -13.98438 -10.06496 -10.04121 -9.98535 -9.96480 -9.95082 -9.94152 -9.92271 -9.91025 -1.04364 -1.02430 -0.96616 -0.94504 -0.94048 -0.83214 -0.82348 -0.73239 -0.70508 -0.66597 -0.62042 -0.59864 -0.55002 -0.54927 -0.51139 -0.48708 -0.48325 -0.47876 -0.45485 -0.44180 -0.43456 -0.43018 -0.41891 -0.40551 -0.38962 -0.38095 -0.37687 -0.36463 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85934 0.95612 0.88623 1.19118 1.13515 1.11452 0.42721 0.36593 0.34603 1.13254 0.85915 0.97796 0.84772 1.08667 1.13734 1.15014 0.30674 0.38890 0.34663 1.13237 0.85939 0.95415 0.88780 1.12465 1.13087 1.19032 0.35314 0.36291 0.41557 1.13256 0.85911 0.98135 0.85322 1.16523 1.14947 1.05395 0.40489 0.40124 0.20183 1.15921 0.83100 0.83016 0.70743 1.03561 0.97847 1.07205 0.21800 0.07822 0.27801 1.15931 0.83115 0.83472 0.77450 1.13109 0.98458 0.96049 0.42053 0.28827 0.16600 1.15986 0.83029 0.89380 0.76235 0.88322 1.13298 0.87782 0.08849 0.29471 0.15863 1.17424 0.81415 0.72233 0.66905 0.89868 0.89439 0.89491 0.18255 0.13570 0.15081 1.17435 0.81413 0.75746 0.30055 0.81218 0.94044 0.82472 -0.01391 -0.11592 0.05558 1.17437 0.81410 0.73493 0.57660 0.85734 0.80281 0.92988 0.07858 0.04384 0.18866 1.17421 0.81423 0.73303 0.68250 0.90509 0.86921 0.90465 0.14863 0.11597 0.13422 1.17434 0.81418 0.75525 0.55317 0.88022 0.86006 0.87218 0.21758 0.11404 0.22839 1.17437 0.81429 0.77659 0.41062 0.91072 0.78338 0.88851 0.16676 0.11113 0.19845 1.17474 0.81387 0.81550 0.24850 0.84370 0.79127 0.77132 0.13708 0.14902 0.06822 1.17470 0.81405 0.81474 0.21238 0.78905 0.76947 0.86239 0.13937 0.13693 0.07501 0.50813 0.24538 0.50808 0.22851 0.51656 0.24269 0.50586 0.22284 0.50491 0.21919 0.51439 0.21589 0.51224 0.23617 0.49758 0.21451 0.50075 0.21662 0.47147 0.14895 0.47025 0.14138 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 O O O N N N C C C C C C C C H H H H H H H H H H H -0.414095 -0.233808 -0.411162 -0.202847 -0.188171 -0.550645 -0.082157 -0.536810 0.450437 -0.201123 -0.481753 -0.469414 -0.234815 0.186786 0.211924 0.246490 0.263410 0.240748 0.271300 0.275900 0.269724 0.251596 0.287901 0.282631 0.379579 0.388375 0.00000 2.71381049e-01 -1.69154193e+00 1.38426676e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6898 -4.2995 3.5185 5.5983 -76.6326 -93.8589 -88.3120 -3.0522 1.2883 3.8060 9.6353 -7.5911 -2.0442 -3.0522 1.2883 3.8060 56.6022 -55.5009 -5.7116 -4.6855 -31.0763 38.0256 -16.5447 9.0410 10.0838 2.1761 -2414.3894 -1443.5992 -438.6144 -87.2390 -131.6187 -43.6978 35.7381 -1.9178 28.7843 -440.9644 -518.9324 -274.3607 71.7969 -13.8314 24.2622 0 -775.6576159 7.24E-9 1.813E-5 7.1635941,-5.6437919,-1.5198022,-2.2692018,0.9578168,2.8296614 C01 [X(C8H11N3O4)] 0.271381 -1.6915419 1.3842668 @ 0.000001473 -0.000001523 -0.000009621 -0.000027060 0.000013044 -0.000027928 0.000001395 0.000007243 0.000003465 0.000001896 0.000001462 -0.000018992 0.000017308 -0.000027252 0.000041489 -0.000021779 0.000028057 -0.000003650 0.000005663 -0.000009167 -0.000015962 0.000041280 0.000062825 -0.000004999 -0.000037978 -0.000017278 -0.000049505 -0.000013366 -0.000042045 0.000005642 -0.000004666 0.000030503 -0.000008935 0.000009094 0.000003928 0.000031126 -0.000014049 0.000018869 -0.000003305 0.000029603 -0.000024458 0.000037970 0.000004181 -0.000007354 0.000018064 0.000001701 -0.000003136 -0.000001614 -0.000008348 -0.000017200 0.000004407 -0.000001482 0.000007771 -0.000000995 0.000000603 -0.000007587 -0.000004162 0.000000618 -0.000006735 0.000004320 -0.000000091 0.000004223 0.000003736 -0.000001576 -0.000005037 0.000005414 0.000003538 -0.000000301 0.000003432 0.000018351 -0.000003672 -0.000002731 -0.000005745 -0.000006636 -0.000001011 -0.000000565 0.000001456 -0.000005659 202.10329999999993 AuxInfo=1/0/N:8,12,11,13,9,10,15,14,6,7,5,3,4,1,2/CRV:2.3,4.3,5.3,7.3,8.3,10.2,13.1,15.1/rA:26OO1OO1NNN2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s5;s7s9;s5s7;s1s2s10;s3s4s11;s8;s8;s10;s11;s11;s12;s13;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000151052 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:8,12,11,13,9,10,15,14,6,7,5,3,4,1,2/CRV:2.3,4.3,5.3,7.3,8.3,10.2,13.1,15.1/rA:26OO1OO1NNN2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s5;s7s9;s5s7;s1s2s10;s3s4s11;s8;s8;s10;s11;s11;s12;s13;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11418.inp" -scrdir="/scratch/" chk=000151052-Freq.chk nprocshared=12 mem=21GB #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 000151052 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000045 0.086383 0.019428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.883328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.1302930182 172 404 172 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 0 202.10329999999993 AuxInfo=1/0/N:8,12,11,13,9,10,15,14,6,7,5,3,4,1,2/CRV:2.3,4.3,5.3,7.3,8.3,10.2,13.1,15.1/rA:26OO1OO1NNN2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s5;s7s9;s5s7;s1s2s10;s3s4s11;s8;s8;s10;s11;s11;s12;s13;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326887 0.000000 6.767493 7.609658 0.000000 6.420974 6.628821 2.330143 0.000000 4.063665 4.827477 3.690285 2.905878 0.000000 3.528658 3.040464 5.891457 5.353550 4.669856 0.000000 4.591264 5.004629 5.770293 4.548601 2.269231 6.044504 0.000000 3.461372 3.115243 4.737718 3.544484 2.574306 2.471957 3.787046 0.000000 3.516925 3.656492 4.610085 3.350289 1.412598 3.837178 2.314190 1.501631 0.000000 2.435648 2.483388 5.321469 4.725079 3.388027 1.471016 4.676928 1.561436 2.580108 0.000000 4.655725 5.664070 2.386140 2.495694 1.455006 4.741699 3.663730 3.137178 2.569484 3.687295 0.000000 3.886303 3.808866 5.752620 4.310982 2.226599 4.883719 1.405476 2.640183 1.397914 3.610710 3.649672 0.000000 4.653098 5.474931 4.611774 3.777626 1.399184 5.900224 1.342745 3.710809 2.262413 4.532592 2.537567 2.182009 0.000000 1.398607 1.251315 6.597775 5.899668 3.970192 2.504418 4.570300 2.519396 3.022044 1.539730 4.634379 3.504871 4.757712 0.000000 5.920824 6.546665 1.400190 1.243476 2.501923 5.181865 4.523460 3.589440 3.319016 4.442790 1.533229 4.419558 3.490300 5.630854 0.000000 3.928720 2.861470 5.656369 4.155565 3.425837 2.704708 4.126081 1.105731 2.123613 2.170406 4.159483 2.792047 4.359291 2.735835 4.456348 0.000000 4.347031 4.100439 4.001022 2.823732 2.826013 2.623820 4.425551 1.105076 2.173402 2.160809 2.939048 3.438752 4.107598 3.460149 2.953246 1.775063 0.000000 2.411114 3.321591 4.763249 4.644144 3.177871 2.102281 4.786417 2.200460 2.841417 1.103566 3.146250 3.984781 4.366653 2.149373 4.080279 3.090743 2.537141 0.000000 4.130866 5.268054 2.660587 3.130948 2.121911 4.000806 4.338094 2.959887 2.838567 3.064560 1.105668 4.081885 3.348295 4.137003 2.143328 4.059736 2.747906 2.313333 0.000000 5.151786 6.463455 2.538893 3.226146 2.101742 5.685698 3.967354 4.175782 3.431299 4.584093 1.103350 4.292637 2.669577 5.384804 2.149924 5.198703 4.039485 3.899026 1.767431 0.000000 4.125022 3.502872 6.730341 5.131449 3.290928 5.089875 2.177487 3.060826 2.234387 3.957928 4.683508 1.088010 3.214808 3.572241 5.374407 2.819022 3.958475 4.551350 5.027418 5.369689 0.000000 5.421972 6.478195 4.633735 4.166238 2.186995 6.798792 2.166504 4.695252 3.302636 5.437562 2.843386 3.242718 1.088374 5.694597 3.737078 5.407229 4.975910 5.116342 3.744138 2.545138 4.236696 0.000000 3.999418 2.848556 6.608243 5.764341 5.193770 1.026906 6.302728 2.728482 4.147775 2.096617 5.449955 5.017360 6.346999 2.753168 5.789883 2.526563 2.962148 2.985006 4.833361 6.449199 5.017336 7.319888 0.000000 3.621845 3.435453 6.386902 6.152854 5.362449 1.025294 6.787405 3.396985 4.654552 2.111185 5.305970 5.691165 6.585185 2.859824 5.838822 3.695977 3.539755 2.391299 4.423073 6.149886 5.910649 7.425850 1.698843 0.000000 0.996754 2.417898 7.684600 7.246255 4.753841 4.314969 4.859092 4.222686 4.152432 3.307508 5.493423 4.218951 5.123736 1.974406 6.791472 4.524849 5.190548 3.401082 5.055603 5.928586 4.273899 5.874585 4.636519 4.374952 0.000000 7.606786 8.264265 0.995351 2.427251 4.453226 6.388553 6.443336 5.277221 5.256396 5.970927 3.268371 6.380929 5.348414 7.317591 1.974507 6.091043 4.412044 5.513396 3.557962 3.483718 7.308640 5.378205 7.030673 6.917834 8.532587 0.000000 C8H11N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:8,12,11,13,9,10,15,14,6,7,5,3,4,1,2/CRV:2.3,4.3,5.3,7.3,8.3,10.2,13.1,15.1/rA:26OO1OO1NNN2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s5;s7s9;s5s7;s1s2s10;s3s4s11;s8;s8;s10;s11;s11;s12;s13;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8269457 0.4048613 0.3215318 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5822 LenP2D= 19825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.98D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.310719250368 -775.402846510596 -0.092127260228 -775.481431142885 -0.078584632288 -774.804503345237 0.676927797647 -775.602406592523 -0.797903247286 -775.643567115129 -0.041160522605 -775.657190924818 -0.013623809690 -775.657456735979 -0.000265811160 -775.657469335944 -0.000012599965 -775.657478816371 -0.000009480427 -775.657614683235 -0.000135866864 -775.657614705742 -0.000000022507 -775.657614912666 -0.000000206924 -775.657615027408 -0.000000114741 -775.657615044734 -0.000000017326 -775.657615045137 -0.000000000404 -775.657615045255 -0.000000000118 -775.657615045272 -0.000000000017 -775.657615045 18 7.722861282135e+02 -3.837703630506e+03 1.278629594229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113384387. IVT= 110734 IEndB= 110734 NGot= 2818572288 MDV= 2707776674 LenX= 2707776674 LenY= 2707746649 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= 14878 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 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= 8.02D-15 1.23D-09 XBig12= 1.79D+02 5.69D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 7.31D+01 3.26D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 3.08D-01 6.96D-02. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 1.67D-04 1.42D-03. 61 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 2.31D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 4.26D-12 3.92D-07. 3 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 8.70D-16 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.932 -6.126 123.552 13.711 1.295 100.008 182.545 -17.231 218.756 48.158 -7.755 210.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1058.800S Sat Sep 2 18:54:23 2017 -18.83620 -18.82062 -18.79479 -18.77499 -14.06701 -13.99779 -13.98438 -10.06496 -10.04122 -9.98535 -9.96480 -9.95081 -9.94151 -9.92272 -9.91025 -1.04364 -1.02430 -0.96616 -0.94503 -0.94047 -0.83214 -0.82348 -0.73239 -0.70508 -0.66597 -0.62041 -0.59863 -0.55001 -0.54927 -0.51139 -0.48708 -0.48325 -0.47876 -0.45485 -0.44180 -0.43456 -0.43018 -0.41891 -0.40551 -0.38962 -0.38095 -0.37687 -0.36463 -0.36051 -0.35730 -0.35235 -0.33891 -0.33057 -0.30228 -0.28431 -0.26274 -0.24681 -0.24180 -0.21135 -0.20582 -0.19953 -0.07721 -0.06219 -0.02449 0.01519 0.01815 0.03103 0.05045 0.06054 0.08875 0.09490 0.10390 0.10954 0.12037 0.12210 0.12848 0.13563 0.14269 0.15193 0.16069 0.16931 0.17916 0.19493 0.20229 0.21126 0.22631 0.23843 0.24576 0.25555 0.26778 0.27723 0.29167 0.30022 0.30802 0.31668 0.33789 0.33813 0.34171 0.35688 0.36572 0.38329 0.39542 0.40822 0.42481 0.43876 0.44194 0.45726 0.46089 0.46488 0.47156 0.48217 0.49665 0.50471 0.51245 0.51993 0.55679 0.57817 0.59104 0.59388 0.60309 0.61496 0.62768 0.64968 0.66156 0.66767 0.70615 0.71847 0.73972 0.77324 0.77499 0.78874 0.80053 0.81031 0.82937 0.83683 0.84349 0.86468 0.86998 0.88590 0.91381 0.94275 0.95753 0.97498 0.98402 1.00266 1.03736 1.05491 1.08239 1.10863 1.13716 1.18275 1.23200 1.24844 1.27535 1.34472 1.43203 1.47343 1.50113 1.54818 1.62785 1.67066 1.71147 22.33165 22.34534 22.45803 22.47546 22.56425 22.58812 22.65039 22.67501 31.45542 31.48174 31.53421 41.42292 41.44944 41.50398 41.53200 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 O O O N N N C C C C C C C C H H H H H H H H H H H -0.414088 -0.233763 -0.411179 -0.202855 -0.188211 -0.550601 -0.082145 -0.537058 0.450551 -0.201015 -0.481766 -0.469364 -0.234665 0.186640 0.211931 0.246561 0.263436 0.240739 0.271306 0.275901 0.269690 0.251483 0.287894 0.282621 0.379579 0.388376 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 O O O O N N N C C C C C C C C -0.034508 -0.233763 -0.022803 -0.202855 -0.188211 0.019914 -0.082145 -0.027061 0.450551 0.039724 0.065441 -0.199673 0.016818 0.186640 0.211931 0.00000 3.97831505e-01 -1.70690049e+00 1.33389962e+00 1.17932409e+02 -6.12578145e+00 1.23551697e+02 1.37110005e+01 1.29513520e+00 1.00008159e+02 -5.8032 0.0006 0.0008 0.0008 4.4589 6.3377 22.6238 31.9428 35.7012 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 22.0633 31.8617 35.5737 46.1443 60.8116 91.9477 100.1308 173.3029 235.1582 241.2280 271.9623 280.3546 315.2671 356.4834 363.7762 404.7698 455.1056 485.7678 569.0989 591.4321 612.3500 633.8792 649.1001 655.3398 661.4029 703.3562 743.5172 759.7204 772.6012 786.8642 833.7397 846.5256 885.7382 952.8333 961.1901 983.3581 1041.0710 1042.6170 1099.7903 1101.5554 1120.2654 1153.0709 1192.2255 1209.2977 1236.1441 1252.2232 1255.8736 1266.9803 1319.7939 1326.2756 1338.9320 1359.9775 1369.7436 1384.8122 1431.9596 1456.9519 1468.2212 1548.3179 1646.3983 1656.6613 1688.5545 3008.1441 3015.0892 3048.6661 3072.5298 3079.9005 3222.4750 3228.5057 3445.5503 3496.4747 3521.4248 3572.1621 6.7492 7.0770 8.3330 8.9402 5.8935 4.9964 5.1867 4.2479 3.4221 2.1359 3.8326 2.7633 1.6451 5.0062 5.0613 2.5199 4.1266 2.1786 4.3394 2.8050 1.3417 1.3780 3.2733 3.7225 1.5880 3.4619 4.0335 1.5900 3.7066 3.6143 1.5083 4.3406 4.5282 1.9852 2.3103 3.0817 2.6068 2.4165 1.6370 2.4118 2.7247 1.8194 1.5187 1.4916 1.5185 1.8971 1.6494 1.7282 1.4093 1.7164 1.9531 1.9471 1.4206 6.7874 1.6009 1.5751 1.1956 6.5111 1.0916 8.2966 8.9623 1.0602 1.0629 1.0873 1.1002 1.0982 1.0955 1.1017 1.0451 1.0639 1.0644 1.0974 0.0019 0.0042 0.0062 0.0112 0.0128 0.0249 0.0306 0.0752 0.1115 0.0732 0.1670 0.1280 0.0963 0.3748 0.3946 0.2432 0.5036 0.3029 0.8281 0.5781 0.2964 0.3262 0.8126 0.9419 0.4093 1.0090 1.3137 0.5407 1.3036 1.3185 0.6177 1.8327 2.0931 1.0619 1.2576 1.7558 1.6646 1.5477 1.1666 1.7242 2.0147 1.4253 1.2719 1.2852 1.3671 1.7527 1.5328 1.6345 1.4463 1.7789 2.0629 2.1218 1.5703 7.6690 1.9340 1.9699 1.5185 9.1966 1.7433 13.4159 15.0556 5.6523 5.6929 5.9543 6.1194 6.1375 6.7026 6.7658 7.3100 7.6635 7.7764 8.2508 0.2888 0.6347 0.3843 2.2979 1.9373 0.9668 1.1767 0.9546 13.8303 10.9202 1.0835 8.0962 30.9063 9.0680 3.6385 1.2528 27.2497 23.7115 42.4166 12.0977 127.4679 153.3806 11.2478 23.6974 239.2291 30.2954 14.1574 27.2451 3.0155 29.8168 21.1552 1.1464 11.7827 7.7990 12.0023 32.2401 283.7090 224.0593 30.7901 14.4624 13.5861 8.2672 1.7611 10.7976 4.5020 13.5312 1.1308 26.9593 3.0575 20.1600 12.3394 9.1389 7.2938 0.6231 28.5299 75.4904 15.9991 1.7957 47.3357 185.2620 182.1402 11.1790 19.7449 12.3703 17.8286 1.1308 4.2851 1.4850 2.6142 18.3011 35.5788 4.6117 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.34 -0.03 0.06 -0.02 -0.06 0.21 -0.21 -0.10 0.12 -0.03 -0.04 0.08 -0.04 0.06 -0.03 0.03 0.01 -0.22 -0.04 0.05 -0.07 0.02 0.04 -0.10 -0.01 0.04 -0.07 0.07 -0.05 -0.11 -0.07 0.08 0.03 -0.01 0.04 -0.10 -0.06 0.06 -0.03 0.11 -0.05 0.07 -0.10 -0.02 0.08 -0.02 0.07 -0.08 0.04 0.08 -0.17 0.13 -0.16 -0.15 -0.09 0.13 0.10 -0.05 0.12 0.00 0.02 0.02 -0.13 -0.09 0.08 0.00 -0.04 0.11 -0.17 0.08 -0.07 -0.24 0.38 0.00 0.17 -0.22 -0.16 0.15 0.13 0.02 0.02 -0.02 0.11 0.07 0.32 0.34 0.10 -0.12 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