Gaussian 09 GINC-KIMIK2028 CBGUSER 000226317 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:15,11,10,13,9,12,14,8,7,6,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OOO1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s5s13;s14;s9;s10;s11;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17387.inp" -scrdir="/scratch/" chk=000226317.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 15 6 12 7 12 5 5 14 7 9 10 9 11 13 16 11 17 18 19 20 14 21 15 22 23 24 1.3609 1.4422 1.3609 1.4421 1.2355 1.2356 1.4292 1.3761 1.3799 1.3797 1.3969 1.406 1.4549 1.0854 1.397 1.084 1.088 1.096 1.0961 1.3469 1.0885 1.4864 1.0953 1.0958 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 3 3 4 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 19 8 8 14 5 5 13 14 14 14 22 22 23 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 12 4 14 14 7 9 9 6 10 10 11 13 13 8 16 16 11 17 17 10 18 18 2 19 20 19 20 20 14 21 21 13 15 15 22 23 24 23 24 24 101.0066 101.0112 126.0645 116.9682 116.9673 112.3234 125.9287 121.7478 112.3212 125.9264 121.7524 120.5958 119.7544 119.6498 117.6514 120.662 121.6866 117.65 121.5192 120.8308 120.6026 120.4842 118.9131 113.3375 108.6723 108.6644 108.6762 108.6703 108.7317 124.9776 112.3964 122.5912 114.4709 113.5129 132.0036 111.3944 111.2811 111.3909 108.8196 106.9186 106.8223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 12 12 7 7 7 3 3 4 4 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 17 17 8 8 21 21 5 5 5 13 13 13 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 6 6 12 12 12 7 7 12 12 12 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 7 9 2 19 20 6 10 1 19 20 13 15 13 15 2 10 2 10 8 16 8 16 11 17 11 17 6 16 6 16 10 18 10 18 14 21 14 21 8 18 8 18 5 15 5 15 22 23 24 22 23 24 -0.0292 -179.9644 0.044 -120.8821 120.957 0.0213 179.9529 -0.041 120.8829 -120.9507 -29.9998 148.8649 150.0289 -31.1065 0.0055 -179.9294 179.9438 0.0088 179.9172 -0.0481 -0.0123 -179.9775 -179.9271 0.0594 -0.0015 179.9851 0.0089 179.9737 -179.993 -0.0282 -0.002 -179.9848 179.9999 0.0171 -89.0553 93.0478 90.9427 -86.9541 -0.0018 179.9812 -179.9884 -0.0054 -179.8434 1.5577 -2.1514 179.2496 68.0614 -53.5677 -172.6545 -113.3292 125.0417 5.9549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5290 LenP2D= 18200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.15D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00472 0.01073 0.01335 0.01733 0.01918 0.02064 0.02125 0.02166 0.02186 0.02202 0.02250 0.02321 0.02343 0.02387 0.03447 0.07260 0.07368 0.07569 0.09115 0.09841 0.11469 0.11873 0.14962 0.15479 0.15795 0.15936 0.16016 0.16040 0.16307 0.19920 0.22356 0.23460 0.23850 0.23927 0.24821 0.25066 0.25456 0.27967 0.32374 0.33474 0.33961 0.34119 0.34170 0.34216 0.34286 0.34992 0.35036 0.35517 0.35652 0.37101 0.38110 0.40981 0.41639 0.44160 0.45143 0.45327 0.46761 0.48274 0.49034 0.50200 0.52646 0.54152 0.67350 0.77801 0.89556 RFO step: Lambda=-6.49494536D-08. 1 2 0.00107983 0.00000065 0.00000050 0.00000032 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 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 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 2.67549 2.80847 2.65955 2.82122 2.44865 2.44948 2.82683 2.67303 2.62619 2.64263 2.71852 2.70622 2.75950 2.05770 2.67239 2.06396 2.06994 2.08488 2.08329 2.59677 2.07557 2.84531 2.07857 2.08890 2.08920 1.84704 1.84465 2.14270 2.08362 2.05686 1.92342 2.21841 2.14135 1.93304 2.22924 2.12090 2.07632 2.17949 2.02737 2.04901 2.09815 2.13602 2.03503 2.12152 2.12663 2.14376 2.06739 2.07203 1.87594 1.90653 1.90609 1.89802 1.89866 1.97600 2.27581 2.01228 1.99510 2.00777 2.01155 2.26386 1.91536 1.93958 1.93998 1.88922 1.88802 1.89016 -0.02224 3.12372 0.03408 -2.02241 2.09109 0.02035 -3.12460 -0.03340 2.02860 -2.09522 0.00013 3.14054 -3.14143 -0.00102 0.00116 -3.13732 3.13861 0.00013 3.13722 -0.00546 0.00050 3.14101 -3.13904 0.00312 -0.00113 3.14103 -0.00009 -3.14058 3.14093 0.00044 -0.00096 3.14073 3.14115 -0.00034 0.00891 -3.13349 -3.13325 0.00754 0.00155 -3.14015 -3.14061 0.00088 3.14152 0.00132 0.00073 -3.13947 -0.01002 -2.09898 2.07771 3.13019 1.04122 -1.06527 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00006 -0.00011 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00005 -0.00008 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00004 0.00012 0.00005 0.00005 -0.00025 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00003 0.00001 0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00005 0.00005 -0.00003 -0.00003 0.00000 0.00006 -0.00006 -0.00002 0.00007 -0.00006 -0.00014 0.00019 -0.00003 0.00008 0.00018 -0.00017 -0.00013 -0.00021 -0.00015 -0.00037 0.00019 0.00019 0.00020 0.00027 0.00037 0.00028 0.00039 0.00005 0.00025 -0.00005 0.00015 -0.00009 0.00037 0.00003 0.00049 0.00017 0.00008 -0.00007 -0.00017 -0.00028 -0.00074 -0.00001 -0.00048 0.00037 0.00022 0.00013 -0.00002 -0.00188 -0.00182 -0.00163 -0.00157 -0.00019 -0.00004 -0.00009 0.00005 -0.00057 -0.00069 -0.00063 -0.00075 0.00283 0.00298 0.00302 0.00295 0.00310 0.00314 0.00004 -0.00005 -0.00007 0.00013 0.00006 0.00008 -0.00031 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00005 -0.00012 0.00004 0.00009 -0.00002 -0.00001 0.00003 0.00006 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00007 -0.00006 0.00005 -0.00002 -0.00003 0.00005 0.00015 0.00016 -0.00031 -0.00005 -0.00010 0.00001 0.00018 -0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00002 -0.00008 0.00000 0.00009 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00019 -0.00014 -0.00002 -0.00010 0.00004 -0.00004 0.00006 -0.00014 -0.00001 -0.00021 -0.00005 -0.00004 0.00005 0.00006 0.00005 0.00026 0.00011 0.00031 -0.00004 -0.00005 -0.00009 -0.00010 0.00040 0.00040 0.00045 0.00045 -0.00001 0.00000 -0.00002 -0.00001 0.00042 0.00036 0.00042 0.00036 -0.00173 -0.00186 -0.00180 -0.00168 -0.00181 -0.00174 0.00008 -0.00006 -0.00011 0.00025 0.00011 0.00014 -0.00057 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00007 -0.00001 0.00007 -0.00002 0.00002 -0.00002 0.00003 -0.00005 -0.00010 0.00002 0.00008 -0.00003 -0.00001 0.00004 0.00009 -0.00005 -0.00004 0.00000 0.00006 -0.00005 -0.00002 0.00006 -0.00005 0.00002 -0.00007 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00005 -0.00009 -0.00009 0.00009 0.00003 -0.00005 0.00002 0.00016 0.00022 -0.00037 -0.00006 -0.00003 -0.00005 0.00004 0.00015 -0.00004 0.00011 0.00015 -0.00020 -0.00011 -0.00029 -0.00015 -0.00028 0.00022 0.00022 0.00022 0.00023 0.00038 0.00009 0.00024 0.00003 0.00015 -0.00001 0.00011 -0.00003 0.00023 0.00002 0.00027 0.00012 0.00004 -0.00002 -0.00011 -0.00022 -0.00049 0.00009 -0.00017 0.00033 0.00017 0.00004 -0.00012 -0.00148 -0.00142 -0.00117 -0.00111 -0.00020 -0.00005 -0.00011 0.00004 -0.00015 -0.00033 -0.00021 -0.00039 0.00110 0.00112 0.00122 0.00128 0.00130 0.00140 2.67557 2.80840 2.65944 2.82147 2.44876 2.44961 2.82626 2.67301 2.62616 2.64265 2.71854 2.70623 2.75949 2.05768 2.67235 2.06396 2.06994 2.08485 2.08327 2.59684 2.07555 2.84538 2.07856 2.08892 2.08918 1.84707 1.84460 2.14261 2.08364 2.05694 1.92338 2.21841 2.14139 1.93312 2.22920 2.12086 2.07631 2.17955 2.02732 2.04899 2.09822 2.13597 2.03506 2.12144 2.12668 2.14376 2.06740 2.07203 1.87592 1.90658 1.90614 1.89793 1.89857 1.97609 2.27584 2.01223 1.99512 2.00793 2.01177 2.26348 1.91530 1.93954 1.93993 1.88926 1.88818 1.89012 -0.02213 3.12387 0.03388 -2.02252 2.09080 0.02020 -3.12488 -0.03318 2.02882 -2.09501 0.00036 3.14092 -3.14134 -0.00078 0.00119 -3.13717 3.13860 0.00024 3.13719 -0.00523 0.00052 3.14128 -3.13892 0.00315 -0.00115 3.14092 -0.00032 -3.14106 3.14102 0.00027 -0.00064 3.14091 3.14119 -0.00045 0.00742 -3.13492 -3.13442 0.00642 0.00135 -3.14019 -3.14072 0.00092 3.14137 0.00099 0.00052 -3.13986 -0.00892 -2.09787 2.07893 3.13147 1.04252 -1.06387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.003735 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.370164e-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 1 1 2 2 3 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 15 6 12 7 12 5 5 14 7 9 10 9 11 13 16 11 17 18 19 20 14 21 15 22 23 24 1.4158 1.4862 1.4074 1.4929 1.2958 1.2962 1.4959 1.4145 1.3897 1.3984 1.4386 1.4321 1.4603 1.0889 1.4142 1.0922 1.0954 1.1033 1.1024 1.3742 1.0983 1.5057 1.0999 1.1054 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 6 7 3 3 4 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 19 8 8 14 5 5 13 14 14 14 22 22 23 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 12 4 14 14 7 9 9 6 10 10 11 13 13 8 16 16 11 17 17 10 18 18 2 19 20 19 20 20 14 21 21 13 15 15 22 23 24 23 24 24 105.8276 105.6906 122.7679 119.3827 117.8494 110.2037 127.1057 122.69 110.7548 127.7263 121.5186 118.9643 124.8758 116.16 117.3997 120.2153 122.3849 116.5988 121.554 121.8472 122.8285 118.4529 118.7186 107.4836 109.2359 109.2108 108.7487 108.7852 113.2164 130.3942 115.295 114.3108 115.037 115.2535 129.7094 109.7422 111.1295 111.1526 108.2445 108.1756 108.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 12 6 6 6 12 12 7 7 7 3 3 4 4 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 17 17 8 8 21 21 5 5 5 13 13 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 6 6 12 12 12 7 7 12 12 12 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 7 9 2 19 20 6 10 1 19 20 13 15 13 15 2 10 2 10 8 16 8 16 11 17 11 17 6 16 6 16 10 18 10 18 14 21 14 21 8 18 8 18 5 15 5 15 22 23 24 22 23 -1.2743 178.9762 1.9524 -115.8758 119.8105 1.1659 -179.0263 -1.9137 116.2301 -120.0474 0.0073 179.9397 -179.9908 -0.0585 0.0664 -179.7553 179.829 0.0073 179.7493 -0.3127 0.0286 179.9666 -179.8537 0.1785 -0.0646 179.9677 -0.0053 -179.9418 179.9618 0.0252 -0.0553 179.9507 179.9748 -0.0192 0.5103 -179.536 -179.5218 0.4319 0.0889 -179.9171 -179.9435 0.0506 179.9961 0.0756 0.042 -179.8785 -0.5739 -120.2629 119.044 179.3465 59.6575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 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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 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 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 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 1.13234 0.85926 0.95474 0.89217 0.98187 1.13378 1.32936 0.14452 0.33896 0.44845 1.13234 0.85926 0.95453 0.89229 1.06211 1.05225 1.33103 0.24715 0.23079 0.44970 1.13263 0.85892 0.98298 0.91265 1.37701 1.01070 0.95120 0.43690 0.30919 0.21986 1.13264 0.85891 0.98374 0.91535 1.14244 1.05369 1.13907 0.30047 0.33854 0.32579 1.15950 0.83057 0.90401 0.54810 1.03462 0.97654 0.97658 0.16555 0.23615 0.11952 1.17425 0.81389 0.77678 0.23783 0.91784 0.84177 0.86528 -0.04582 0.01246 0.19305 1.17425 0.81389 0.77540 0.26553 0.77808 0.98011 0.86815 -0.02481 0.02790 0.19300 1.17427 0.81395 0.75264 0.39477 0.91008 0.92437 0.80620 -0.13993 -0.22805 0.20937 1.17425 0.81401 0.74322 0.55147 0.90354 0.95185 0.81096 0.11479 0.22882 0.23360 1.17428 0.81410 0.74816 0.51605 0.92100 0.93854 0.79834 0.03178 0.14452 0.23380 1.17434 0.81405 0.74859 0.54411 0.91746 0.92669 0.78911 0.11190 0.11627 0.24391 1.17445 0.81398 0.77290 0.60247 0.83314 0.68910 1.03720 0.06110 0.05711 0.22001 1.17435 0.81390 0.75455 0.58266 0.92723 0.73459 0.96313 0.06924 0.22953 0.15039 1.17440 0.81398 0.77693 0.28613 0.80418 0.83286 0.93854 -0.05253 0.20109 -0.13664 1.17412 0.81432 0.72461 0.70534 0.96052 0.94703 0.85831 0.22645 0.21867 0.14095 0.51375 0.21071 0.51501 0.22517 0.51733 0.23007 0.51956 0.24083 0.51942 0.24006 0.50877 0.20630 0.50688 0.22354 0.50891 0.23851 0.50882 0.24534 4.8007 -0.5028 1.3895 5.0229 -103.1889 -84.0636 -84.9831 4.4748 -3.1974 3.0237 -12.4437 6.6816 5.7621 4.4748 -3.1974 3.0237 189.4131 -15.9259 -1.1325 -4.7474 20.6616 15.1279 2.2246 1.2967 -2.5519 -8.1681 -4792.6546 -489.6439 -347.1198 147.5625 3.7301 -47.5974 1.5553 6.1769 -0.5200 -818.9414 -782.7000 -150.7646 49.6854 -7.5183 13.5502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,11,10,13,9,12,14,8,7,6,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OOO1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s5s13;s14;s9;s10;s11;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402233 0.000000 7.755550 8.324874 0.000000 7.885767 9.060637 2.275361 0.000000 7.118157 8.041475 1.295767 1.296207 0.000000 1.415808 2.322162 6.509036 6.906916 6.003892 0.000000 2.321341 1.407372 6.918053 7.715178 6.661655 1.414507 0.000000 3.772879 4.209645 4.151858 4.945030 3.848605 2.416795 2.817049 0.000000 2.511944 3.643388 5.243729 5.518892 4.646144 1.389719 2.460802 1.438581 0.000000 3.646253 2.518884 6.200806 7.374536 6.195939 2.454501 1.398417 2.499298 2.896232 0.000000 4.172937 3.744491 4.787006 6.042787 4.829533 2.771688 2.392976 1.432067 2.472982 1.414166 0.000000 1.486176 1.492927 8.811593 9.182761 8.315224 2.315387 2.312137 4.679332 3.676275 3.685112 4.646794 0.000000 5.069117 5.669012 2.715671 3.593838 2.421951 3.794711 4.272534 1.460262 2.569872 3.784831 2.455017 6.096082 0.000000 5.627757 6.669014 2.412210 2.393625 1.495893 4.551511 5.321909 2.573210 3.176179 5.047192 3.785628 6.852331 1.374152 0.000000 5.312019 6.852805 3.728202 2.752239 2.535064 4.557185 5.644355 3.282757 3.211934 5.733726 4.687457 6.704243 2.607514 1.505675 0.000000 2.798184 4.474596 5.302969 5.116434 4.466647 2.154085 3.441208 2.221079 1.088887 3.984623 3.477424 4.191296 2.870310 2.978422 2.517587 0.000000 4.499592 2.836998 6.856988 8.236360 7.010789 3.450487 2.178763 3.492439 3.988413 1.092201 2.196077 4.231761 4.651092 5.973127 6.765447 5.076703 0.000000 5.267474 4.663327 4.394956 6.010041 4.729502 3.866955 3.387663 2.178384 3.458555 2.165256 1.095366 5.683476 2.620894 3.989025 5.150817 4.381560 2.517018 0.000000 2.122812 2.122466 9.426110 9.752634 8.912818 3.029493 3.023775 5.339139 4.323720 4.329648 5.306119 1.103273 6.731046 7.453212 7.251681 4.765100 4.802110 6.321205 0.000000 2.121858 2.122303 9.475239 9.794159 8.957257 3.056898 3.050857 5.380607 4.358420 4.363994 5.347540 1.102427 6.775420 7.494005 7.283166 4.796444 4.832723 6.364873 1.841598 0.000000 5.937893 6.190567 2.211719 3.777233 2.484791 4.585512 4.785985 2.170097 3.506730 3.991735 2.577575 6.821132 1.098343 2.082632 3.526605 3.940937 4.659912 2.262073 7.458360 7.506863 0.000000 6.332671 7.946724 3.829935 2.202743 2.535409 5.643573 6.744233 4.328765 4.308986 6.804892 5.704306 7.752484 3.459613 2.143773 1.099933 3.562603 7.820846 6.070935 8.277380 8.305943 4.217787 0.000000 4.862410 6.518983 4.400089 3.517169 3.280705 4.236714 5.393922 3.331782 2.998456 5.629306 4.724526 6.271492 2.969743 2.165385 1.105397 2.216052 6.680289 5.305059 6.920955 6.707681 3.949826 1.786914 0.000000 4.878382 6.540588 4.394712 3.503827 3.273196 4.253634 5.414428 3.347460 3.012668 5.651052 4.743777 6.282120 2.977846 2.165795 1.105555 2.221501 6.703256 5.323261 6.683890 6.954507 3.955420 1.786265 1.792073 0.000000 1.7464585 0.2589675 0.2262009 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5251 LenP2D= 17931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.59D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.699514222540 -740.819596918730 -0.120082696190 -740.988142825629 -0.168545906899 -740.483697822097 0.504445003532 -740.981917920493 -0.498220098396 -741.026398166392 -0.044480245899 -741.034022976260 -0.007624809868 -741.036047827595 -0.002024851334 -741.036110096317 -0.000062268722 -741.036113046354 -0.000002950037 -741.036252948677 -0.000139902323 -741.036252188724 0.000000759953 -741.036253125240 -0.000000936516 -741.036253239577 -0.000000114337 -741.036253331993 -0.000000092417 -741.036253334206 -0.000000002213 -741.036253334384 -0.000000000178 -741.036253334391 -0.000000000006 -741.036253334385 0.000000000005 -741.036253334 19 7.392680772133e+02 -3.620007665045e+03 1.196226926573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 983040000 MDV= 882164409 LenX= 882164409 LenY= 882135744 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88873048e+00 -1.97805090e-01 5.46658767e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010280564 0.017449991 0.002490430 0.020889582 -0.004546557 0.002942386 -0.021295867 0.037149253 -0.065785491 -0.060304630 -0.027057830 0.039863497 0.027506245 -0.002766681 0.006519254 -0.042791759 0.004117721 -0.007133794 -0.025936849 -0.034502765 -0.005533032 0.001149240 -0.010275475 0.007755237 -0.001303574 0.014002805 0.000710588 0.002579266 -0.013027370 -0.000580821 -0.006654871 -0.005590847 -0.002291931 0.069490306 0.028599452 0.012102493 0.005655067 -0.003127835 -0.005157248 0.022130455 0.001575600 0.006750634 0.014393370 -0.004347215 0.007582223 -0.002499699 0.004839735 -0.000049765 0.003754111 -0.005158437 0.000424985 -0.004088559 -0.002253700 -0.000575712 0.001302019 0.000731024 0.006929923 0.003294416 0.001347991 -0.006013251 -0.012575623 0.002563021 -0.003149705 -0.005353517 -0.002462431 0.002067248 -0.005582931 0.002872194 0.001795105 0.005963237 -0.000131646 -0.001663254 0.069490306 0.018779805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.080322153742 -741.080351696584 -0.000029542842 -741.080351668168 0.000000028416 -741.080351756599 -0.000000088431 -741.080351812426 -0.000000055828 -741.080351858403 -0.000000045977 -741.080351859175 -0.000000000773 -741.080351859220 -0.000000000045 -741.080351859221 0.000000000000 -741.080351859 9 7.377979856692e+02 -3.570490408661e+03 1.172468784020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 983040000 MDV= 882164409 LenX= 882164409 LenY= 882135744 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839562 -18.834666 -18.787597 -18.784957 -14.195644 -10.040661 -10.000117 -9.996436 -9.971868 -9.951122 -9.940997 -9.939476 -9.939107 -9.937555 -9.911052 -1.093366 -1.055661 -0.972598 -0.937544 -0.818399 -0.779616 -0.729043 -0.715363 -0.667008 -0.650049 -0.623749 -0.591970 -0.576969 -0.506324 -0.497402 -0.490308 -0.484936 -0.469082 -0.457838 -0.455456 -0.435802 -0.428028 -0.410360 -0.391244 -0.390535 -0.383018 -0.377049 -0.360921 -0.350082 -0.343543 -0.341012 -0.330991 -0.322390 -0.267023 -0.254799 -0.247128 -0.240008 -0.223028 -0.206098 -0.132029 -0.068657 -0.059628 -0.000305 0.002551 0.027773 0.046387 0.058329 0.080837 0.081525 0.083246 0.104289 0.121557 0.126633 0.135619 0.146175 0.158729 0.167716 0.173736 0.174735 0.190881 0.198428 0.203311 0.211167 0.223485 0.225515 0.235396 0.237859 0.259479 0.264243 0.270619 0.287784 0.298231 0.301275 0.306334 0.317223 0.323970 0.332716 0.342998 0.346500 0.354066 0.369568 0.386401 0.388512 0.398584 0.403090 0.423070 0.434936 0.445803 0.446876 0.477388 0.481770 0.507609 0.518426 0.539267 0.545880 0.550096 0.569819 0.592637 0.597308 0.623341 0.646121 0.659463 0.689869 0.709361 0.728307 0.738260 0.742939 0.757542 0.789537 0.802734 0.812382 0.816159 0.839481 0.893255 0.911474 0.922066 0.936444 0.956081 0.982974 1.012315 1.034647 1.052824 1.069919 1.084262 1.113079 1.128868 1.139709 1.165894 1.191844 1.257788 1.316375 1.330221 1.399733 1.438017 1.572432 1.722663 1.728806 1.748842 22.244239 22.427229 22.454710 22.528425 22.552802 22.599020 22.629575 22.690426 22.719800 22.756097 31.322434 41.461605 41.504037 41.516794 41.561648 29.116191 29.116305 29.117049 29.117027 22.047686 15.959576 15.953782 15.953350 15.956103 15.955383 15.954564 15.953321 15.953131 15.954972 15.954946 2.488551 2.310741 2.817074 2.814770 1.560255 1.716309 1.756223 1.708257 1.624162 1.746927 1.966320 1.595945 1.903260 2.072331 1.438178 1.729584 1.205049 1.897280 1.522798 1.642746 2.076024 1.403253 1.839108 1.727908 1.076845 1.084376 1.535286 1.427061 1.482884 2.149762 2.381301 1.632838 1.273500 1.479814 2.391675 2.357264 1.539512 2.584906 1.875531 2.260764 1.895072 1.665917 1.789886 2.149751 2.431474 2.081514 2.571241 1.780192 1.362764 1.333740 1.459613 1.653411 1.262486 1.375653 2.139768 1.663382 1.857838 1.762538 1.432710 2.066324 2.037842 2.445817 1.009994 1.717546 1.677866 1.154936 1.672469 1.732288 1.749622 1.284094 1.746954 1.468445 2.018320 1.382178 1.911846 1.375772 1.801156 1.855333 1.443084 2.362560 1.899332 1.767136 2.217499 2.438779 1.518297 2.139258 1.491797 2.042821 1.518358 2.625963 1.612363 2.313336 2.423422 1.987621 2.305108 2.578309 2.591257 2.123324 3.447516 2.150736 2.482045 2.297104 2.653516 2.594245 2.643858 2.370976 2.176204 2.304366 2.730624 2.578261 2.571251 2.745366 2.422357 2.725983 2.889986 2.854640 2.780225 2.778507 2.788272 2.935801 2.993111 2.565670 2.945626 2.553884 3.026521 2.952239 2.803924 2.704360 2.651705 2.948296 3.325617 3.184157 2.793585 3.043326 4.751315 5.443336 5.392387 5.342533 57.407994 57.397710 57.399250 57.407308 57.405037 57.403397 57.389043 57.401870 57.398347 57.382101 80.068607 105.851810 105.844444 105.839179 105.839090 7.377979856692D+02 PT3515.500S 2018-01-12T03:27:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C H H H H H H H H H -0.215447 -0.211458 -0.192044 -0.190636 0.048871 0.212664 0.148499 0.382346 -0.526516 -0.320574 -0.386427 -0.261453 -0.399574 0.361073 -0.770328 0.275537 0.259821 0.252598 0.239611 0.240521 0.284921 0.269581 0.252571 0.245843 0.00000 -10.04066 -10.00012 -9.99644 -9.97187 -9.95112 -9.94100 -9.93948 -9.93911 -9.93755 -9.91105 -1.09337 -1.05566 -0.97260 -0.93754 -0.81840 -0.77962 -0.72904 -0.71536 -0.66701 -0.65005 -0.62375 -0.59197 -0.57697 -0.50632 -0.49740 -0.49031 -0.48494 -0.46908 -0.45784 -0.45546 -0.43580 -0.42803 -0.41036 -0.39124 -0.39053 -0.38302 -0.37705 -0.36092 -0.35008 -0.34354 -0.34101 -0.33099 -0.32239 -0.26702 -0.25480 -0.24713 -0.24001 -0.22303 -0.20610 -0.13203 -0.06866 -0.05963 -0.00030 0.00255 0.02777 0.04639 0.05833 0.08084 0.08152 0.08325 0.10429 0.12156 0.12663 0.13562 0.14618 0.15873 0.16772 0.17374 0.17474 0.19088 0.19843 0.20331 0.21117 0.22348 0.22551 0.23540 0.23786 0.25948 0.26424 0.27062 0.28778 0.29823 0.30128 0.30633 0.31722 0.32397 0.33272 0.34300 0.34650 0.35407 0.36957 0.38640 0.38851 0.39858 0.40309 0.42307 0.43494 0.44580 0.44688 0.47739 0.48177 0.50761 0.51843 0.53927 0.54588 0.55010 0.56982 0.59264 0.59731 0.62334 0.64612 0.65946 0.68987 0.70936 0.72831 0.73826 0.74294 0.75754 0.78954 0.80273 0.81238 0.81616 0.83948 0.89325 0.91147 0.92207 0.93644 0.95608 0.98297 1.01232 1.03465 1.05282 1.06992 1.08426 1.11308 1.12887 1.13971 1.16589 1.19184 1.25779 1.31638 1.33022 1.39973 1.43802 1.57243 1.72266 1.72881 1.74884 22.24424 22.42723 22.45471 22.52842 22.55280 22.59902 22.62957 22.69043 22.71980 22.75610 31.32243 41.46160 41.50404 41.51679 41.56165 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 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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 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 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 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 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 1.13241 0.85925 0.95436 0.90890 0.94610 1.22342 1.23689 0.16191 0.41537 0.42341 1.13242 0.85924 0.95592 0.90833 1.05338 1.17299 1.17754 0.28193 0.35064 0.35606 1.13275 0.85886 0.98815 0.93461 1.34838 0.96386 0.97863 0.44853 0.28390 0.29507 1.13276 0.85884 0.98937 0.93522 1.10896 1.10228 1.07569 0.31721 0.35833 0.34770 1.15970 0.83051 0.89765 0.63812 0.99836 0.95131 0.94998 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C H H H H H H H H H -0.262017 -0.248442 -0.232743 -0.226361 0.036229 0.188283 0.173226 0.528276 -0.451349 -0.344427 -0.408810 -0.203319 -0.381922 0.324017 -0.811850 0.271004 0.260746 0.244186 0.245583 0.246837 0.280017 0.290140 0.241358 0.241340 0.00000 2.82613685e+00 4.07084936e-01 2.46367040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1833 1.0347 0.6262 7.2844 -106.4898 -84.9737 -84.4218 -2.4804 1.0848 2.4723 -14.5280 6.9881 7.5400 -2.4804 1.0848 2.4723 249.1274 39.7275 -26.6534 9.6169 58.5266 15.5510 5.2479 5.8325 -17.2306 5.2234 -5200.1537 -486.8620 -458.4172 -20.6324 234.2420 -90.6253 -162.6814 59.1001 -164.9850 -854.3461 -841.1309 -144.3005 -86.2803 -7.7586 -49.6842 0 -741.0803519 7.653E-9 3.549E-5 -10.8012397,5.1954521,5.6057876,-1.8441428,0.8065246,1.8380595 C01 [X(C10H9N1O4)] 2.8261368 0.4070849 0.246367 @ 0.000037477 -0.000010926 -0.000005675 -0.000032564 -0.000033015 -0.000025982 -0.000011476 -0.000038568 -0.000027085 -0.000053965 0.000013133 0.000019912 0.000165248 0.000053206 0.000011339 -0.000025613 -0.000007566 -0.000007482 0.000045579 0.000015868 0.000010553 0.000018787 0.000002498 0.000027023 0.000000394 0.000006200 -0.000009603 -0.000019124 -0.000004629 -0.000001084 0.000003795 0.000003337 -0.000014985 -0.000025108 0.000046044 0.000049271 0.000004488 0.000017991 0.000010409 -0.000171008 -0.000065653 -0.000046596 0.000043432 0.000026104 0.000020338 -0.000002032 -0.000000082 0.000001584 0.000008129 0.000004314 0.000002714 0.000004556 0.000001553 -0.000000914 0.000002213 -0.000000672 -0.000001166 0.000001471 -0.000000527 0.000002195 0.000006984 0.000003500 -0.000005855 -0.000003786 -0.000014401 -0.000003904 0.000007565 -0.000013710 -0.000005391 -0.000005444 -0.000003997 0.000000384 198.11129999999991 AuxInfo=1/0/N:15,11,10,13,9,12,14,8,7,6,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OOO1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s5s13;s14;s9;s10;s11;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226317 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,11,10,13,9,12,14,8,7,6,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OOO1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s5s13;s14;s9;s10;s11;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26170.inp" -scrdir="/scratch/" chk=000226317-Freq.chk nprocshared=4 mem=7GB #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 000226317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000204 0.000054 0.042619 0.013625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.1433351290 168 396 168 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,11,10,13,9,12,14,8,7,6,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OOO1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s5s13;s14;s9;s10;s11;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402233 0.000000 7.755549 8.324874 0.000000 7.885766 9.060637 2.275361 0.000000 7.118157 8.041474 1.295767 1.296207 0.000000 1.415809 2.322162 6.509035 6.906915 6.003892 0.000000 2.321341 1.407372 6.918052 7.715178 6.661655 1.414507 0.000000 3.772879 4.209645 4.151858 4.945029 3.848604 2.416795 2.817049 0.000000 2.511944 3.643388 5.243728 5.518892 4.646143 1.389719 2.460802 1.438581 0.000000 3.646253 2.518884 6.200806 7.374535 6.195938 2.454501 1.398417 2.499299 2.896232 0.000000 4.172938 3.744491 4.787005 6.042786 4.829532 2.771687 2.392976 1.432068 2.472982 1.414167 0.000000 1.486176 1.492927 8.811592 9.182761 8.315223 2.315387 2.312137 4.679332 3.676275 3.685112 4.646794 0.000000 5.069117 5.669012 2.715671 3.593837 2.421951 3.794710 4.272533 1.460261 2.569871 3.784831 2.455016 6.096081 0.000000 5.627757 6.669014 2.412209 2.393624 1.495893 4.551511 5.321908 2.573209 3.176179 5.047192 3.785627 6.852331 1.374151 0.000000 5.312019 6.852805 3.728202 2.752238 2.535065 4.557184 5.644354 3.282756 3.211934 5.733726 4.687457 6.704243 2.607513 1.505676 0.000000 2.798183 4.474595 5.302969 5.116434 4.466648 2.154084 3.441207 2.221079 1.088887 3.984623 3.477424 4.191295 2.870310 2.978423 2.517587 0.000000 4.499592 2.836998 6.856987 8.236359 7.010788 3.450487 2.178763 3.492439 3.988412 1.092200 2.196077 4.231761 4.651091 5.973126 6.765446 5.076702 0.000000 5.267474 4.663326 4.394956 6.010041 4.729502 3.866954 3.387662 2.178384 3.458554 2.165256 1.095366 5.683476 2.620894 3.989025 5.150817 4.381560 2.517017 0.000000 2.122812 2.122466 9.426110 9.752634 8.912818 3.029493 3.023775 5.339140 4.323721 4.329648 5.306119 1.103273 6.731046 7.453212 7.251682 4.765100 4.802109 6.321205 0.000000 2.121858 2.122303 9.475239 9.794159 8.957257 3.056899 3.050857 5.380608 4.358421 4.363994 5.347540 1.102427 6.775420 7.494005 7.283166 4.796443 4.832723 6.364872 1.841598 0.000000 5.937893 6.190567 2.211718 3.777233 2.484790 4.585512 4.785985 2.170097 3.506730 3.991735 2.577575 6.821132 1.098344 2.082631 3.526605 3.940937 4.659912 2.262073 7.458361 7.506863 0.000000 6.332670 7.946723 3.829935 2.202743 2.535410 5.643573 6.744232 4.328765 4.308986 6.804892 5.704306 7.752483 3.459613 2.143773 1.099933 3.562603 7.820846 6.070935 8.277380 8.305943 4.217787 0.000000 4.862410 6.518982 4.400089 3.517169 3.280705 4.236713 5.393922 3.331781 2.998456 5.629306 4.724526 6.271491 2.969743 2.165385 1.105397 2.216053 6.680288 5.305059 6.920956 6.707681 3.949825 1.786914 0.000000 4.878382 6.540589 4.394711 3.503827 3.273196 4.253634 5.414428 3.347460 3.012669 5.651052 4.743777 6.282121 2.977845 2.165795 1.105554 2.221501 6.703256 5.323261 6.683890 6.954507 3.955420 1.786264 1.792072 0.000000 C10H9NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,11,10,13,9,12,14,8,7,6,5,3,4,2,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OOO1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s5s13;s14;s9;s10;s11;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7464587 0.2589676 0.2262009 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= 5886 NPrTT= 30723 LenC2= 5251 LenP2D= 17931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.59D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.735479522857 -740.852624642006 -0.117145119150 -741.013382063983 -0.160757421977 -740.089953283063 0.923428780919 -740.974476063721 -0.884522780658 -741.076452900855 -0.101976837134 -741.079084020604 -0.002631119749 -741.080349084546 -0.001265063942 -741.080376016353 -0.000026931807 -741.080398244465 -0.000022228111 -741.080400894592 -0.000002650127 -741.080322612454 0.000078282138 -741.080321915278 0.000000697176 -741.080322728089 -0.000000812811 -741.080322868503 -0.000000140414 -741.080322937529 -0.000000069026 -741.080322939042 -0.000000001513 -741.080322939223 -0.000000000181 -741.080322939279 -0.000000000055 -741.080322939270 0.000000000009 -741.080322939 20 7.377982047468e+02 -3.570491112605e+03 1.172469249790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 1.67D+03 3.65D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 4.68D+02 6.18D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.97D+00 1.72D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 1.89D-03 4.59D-03. 61 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 3.13D-07 6.52D-05. 14 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 2.63D-11 5.46D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 1.75D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.296 -9.436 135.163 -0.054 -0.020 58.959 685.134 -71.004 337.527 0.325 0.210 89.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.400S 2018-01-12T03:31:52.000+01:00 -18.83955 -18.83465 -18.78760 -18.78496 -14.19564 -10.04065 -10.00011 -9.99643 -9.97186 -9.95111 -9.94099 -9.93947 -9.93910 -9.93755 -9.91105 -1.09337 -1.05565 -0.97259 -0.93754 -0.81839 -0.77961 -0.72904 -0.71536 -0.66700 -0.65005 -0.62375 -0.59197 -0.57696 -0.50632 -0.49740 -0.49030 -0.48493 -0.46908 -0.45783 -0.45545 -0.43580 -0.42802 -0.41036 -0.39124 -0.39053 -0.38302 -0.37705 -0.36092 -0.35008 -0.34353 -0.34100 -0.33099 -0.32238 -0.26702 -0.25480 -0.24713 -0.24000 -0.22303 -0.20609 -0.13203 -0.06865 -0.05962 -0.00030 0.00256 0.02780 0.04640 0.05834 0.08084 0.08154 0.08325 0.10430 0.12156 0.12664 0.13563 0.14618 0.15874 0.16772 0.17374 0.17474 0.19089 0.19844 0.20332 0.21124 0.22350 0.22552 0.23544 0.23788 0.25949 0.26426 0.27064 0.28782 0.29825 0.30130 0.30638 0.31724 0.32396 0.33278 0.34301 0.34657 0.35407 0.36958 0.38640 0.38854 0.39861 0.40311 0.42310 0.43492 0.44582 0.44688 0.47740 0.48181 0.50761 0.51844 0.53926 0.54589 0.55009 0.56982 0.59266 0.59732 0.62331 0.64615 0.65945 0.68987 0.70938 0.72829 0.73825 0.74291 0.75757 0.78954 0.80275 0.81239 0.81617 0.83950 0.89326 0.91147 0.92207 0.93646 0.95610 0.98295 1.01223 1.03463 1.05283 1.06995 1.08427 1.11312 1.12887 1.13971 1.16591 1.19183 1.25782 1.31641 1.33021 1.39972 1.43802 1.57243 1.72269 1.72880 1.74886 22.24425 22.42723 22.45472 22.52843 22.55281 22.59903 22.62958 22.69043 22.71981 22.75611 31.32243 41.46160 41.50405 41.51681 41.56165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C H H H H H H H H H -0.262072 -0.248484 -0.232741 -0.226365 0.036172 0.188213 0.173273 0.528287 -0.451239 -0.344408 -0.408843 -0.203229 -0.381909 0.324078 -0.811852 0.270987 0.260734 0.244203 0.245571 0.246811 0.280025 0.290133 0.241334 0.241321 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 C C C C C C C C C C -0.262072 -0.248484 -0.232741 -0.226365 0.036172 0.188213 0.173273 0.528287 -0.180252 -0.083674 -0.164640 0.289153 -0.101884 0.324078 -0.039063 0.00000 -2.83334347e+00 -4.29839244e-01 1.86470555e-02 2.87296361e+02 -9.43617167e+00 1.35162624e+02 -5.37497300e-02 -2.03887294e-02 5.89593486e+01 -16.5200 -2.6183 -0.0006 0.0005 0.0006 2.3493 12.1083 31.2766 53.9350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.1787 31.2537 53.9263 71.5044 103.9735 188.4195 199.3708 219.9154 239.4561 277.7478 340.7870 378.1818 409.9489 422.6858 475.8780 516.4699 531.8192 606.6761 612.5770 668.3653 680.8159 684.0743 727.4962 761.4801 796.0576 801.3208 818.2346 836.7405 870.8293 916.7596 936.8747 970.8031 975.9123 989.8306 1038.7733 1063.2320 1064.3012 1105.1281 1120.0042 1143.1814 1171.6779 1208.1519 1267.2342 1277.2594 1350.1344 1359.9924 1368.5666 1396.3488 1413.7400 1455.9779 1468.6321 1480.8509 1488.5830 1489.7414 1595.2658 1619.9139 1638.2227 2983.0893 3022.9755 3061.5833 3105.4288 3117.3392 3119.6552 3149.4406 3187.5301 3222.2772 3.6215 2.3125 8.8823 6.5365 6.5151 1.5962 3.0827 9.7417 3.7697 5.0060 5.8134 3.9457 3.0295 5.7055 3.0823 7.3238 7.2381 7.0204 3.7425 5.2922 9.7964 7.7961 3.7716 6.8522 6.4919 6.0997 1.3648 10.2904 1.4947 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