Gaussian 09 GINC-KIMIK2028 CBGUSER 000219647 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 161.54469999999998 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,11,8,1,3,2/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:27ClO1NCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s3;s6;s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28607.inp" -scrdir="/scratch/" chk=000219647.chk nprocshared=4 mem=7GB #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 000219647 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 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 8 4 5 8 6 12 13 7 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 1.7691 1.2168 1.482 1.4898 1.3996 1.5401 1.1122 1.1142 1.5382 1.1185 1.1102 1.5239 1.1097 1.1086 1.525 1.1097 1.1063 1.5215 1.0962 1.0975 1.0966 1.0974 1.0967 1.0956 1.1113 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 9 9 16 5 5 5 10 10 18 2 2 3 6 6 6 20 20 21 7 7 7 23 23 24 1 1 1 8 8 26 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 8 8 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 3 11 11 20 21 22 21 22 22 23 24 25 24 25 25 8 26 27 26 27 27 117.2463 123.9092 118.7676 111.5194 109.9756 109.0447 110.6328 109.8872 105.6007 111.0033 108.6492 109.3141 109.73 111.0342 106.9982 111.1211 110.1467 109.8282 110.101 110.1725 105.3155 110.8553 109.4144 110.5504 109.971 110.1392 105.7861 120.5635 123.1395 116.296 112.0515 110.9932 111.8924 107.1186 107.4895 107.0208 111.5983 111.0149 112.0273 107.0399 107.5365 107.3723 109.1273 108.334 108.3707 111.5462 111.132 108.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 12 13 6 12 13 7 14 15 7 14 15 2 11 2 11 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 27 -98.1187 138.7641 23.4113 78.6459 -44.4713 -159.8241 -82.5995 156.655 40.2173 100.4636 -20.282 -136.7197 -178.0634 2.2876 -1.3449 179.0061 179.772 -57.9412 57.6131 -57.4863 64.8005 -179.6452 58.732 -178.9811 -63.4268 178.2741 -60.2733 55.8418 -61.6208 59.8318 175.9469 56.4564 177.9091 -65.9759 60.2307 179.94 -60.5816 -62.0826 57.6267 177.1051 -177.8105 -58.1012 61.3772 60.0484 179.37 -60.5992 -61.0764 58.2451 178.276 -177.2805 -57.9589 62.0719 5.6418 125.304 -113.809 -174.7191 -55.0569 65.8301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4896 LenP2D= 16308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.43D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00241 0.00267 0.00361 0.00438 0.00451 0.00743 0.00849 0.02039 0.03586 0.03626 0.03902 0.04028 0.04538 0.04793 0.04864 0.05325 0.05389 0.05518 0.05531 0.05558 0.05570 0.06585 0.07083 0.08156 0.08263 0.09357 0.09626 0.11988 0.12075 0.12774 0.13015 0.14959 0.15841 0.15985 0.16000 0.16012 0.16022 0.16029 0.16127 0.21779 0.21876 0.22083 0.22283 0.22761 0.24617 0.24759 0.26338 0.26641 0.28679 0.28773 0.29943 0.30100 0.31148 0.31856 0.32245 0.32431 0.32516 0.32608 0.32641 0.32749 0.32765 0.32880 0.33013 0.33554 0.33595 0.33981 0.34003 0.34077 0.34091 0.34155 0.36079 0.43626 0.50297 0.83506 RFO step: Lambda=-1.03318558D-07. 1 2 3 0.00139212 0.00000160 0.00000000 0.00000154 0.00000032 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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.51569 2.39027 2.79755 2.80550 2.62954 2.92755 2.08973 2.09290 2.92231 2.08629 2.09261 2.91674 2.09287 2.09247 2.91630 2.08896 2.09527 2.91860 2.09087 2.08687 2.09079 2.08989 2.08754 2.09169 2.07895 2.08360 2.05000 2.18003 2.05314 1.98468 1.92400 1.88110 1.91621 1.90451 1.84790 1.96777 1.88553 1.88722 1.90709 1.92419 1.89014 1.95308 1.91046 1.90208 1.92120 1.91974 1.85459 1.94937 1.88972 1.91290 1.92129 1.91817 1.87052 2.13262 2.14462 2.00573 1.94391 1.93781 1.94128 1.87871 1.87970 1.87952 1.93632 1.93844 1.94487 1.87930 1.88171 1.88049 1.94986 1.85099 1.84993 1.95958 1.93343 1.91521 -1.51939 2.60334 0.59424 1.62694 -0.53351 -2.54262 -1.60718 2.56679 0.52474 1.53002 -0.57919 -2.62124 3.14155 0.02134 0.00471 -3.11550 3.09023 -1.05827 0.96321 -1.02828 1.10641 3.12788 0.98975 3.12443 -1.13728 3.11536 -1.04960 0.98532 -1.07097 1.04725 3.08217 1.00440 3.12262 -1.12564 1.05478 -3.13496 -1.04226 -1.07375 1.01969 3.11240 -3.11155 -1.01810 1.07460 1.04029 3.12984 -1.05658 -1.05954 1.03001 3.12678 -3.11589 -1.02634 1.07043 0.22850 2.30549 -1.82971 -2.93464 -0.85765 1.29034 -0.00006 0.00002 -0.00001 -0.00005 -0.00008 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00005 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00008 -0.00001 0.00001 0.00008 -0.00002 -0.00004 0.00000 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00010 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00003 0.00002 0.00005 0.00006 -0.00011 0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00010 -0.00002 -0.00001 0.00001 -0.00002 -0.00007 0.00001 0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00005 0.00006 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00008 0.00005 0.00008 0.00004 -0.00018 -0.00006 -0.00039 -0.00041 -0.00038 -0.00019 -0.00021 -0.00017 -0.00025 -0.00031 -0.00022 -0.00044 -0.00050 -0.00041 -0.00047 -0.00018 -0.00027 0.00002 -0.00009 -0.00002 -0.00005 -0.00010 -0.00003 -0.00006 -0.00012 -0.00006 -0.00009 0.00022 0.00020 0.00022 0.00027 0.00024 0.00027 0.00018 0.00015 0.00018 0.00004 0.00003 0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00009 0.00008 0.00008 0.00014 0.00012 0.00012 0.00008 0.00007 0.00006 0.00104 0.00119 0.00101 0.00075 0.00090 0.00072 -0.00016 0.00012 -0.00005 -0.00015 -0.00019 -0.00007 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00005 0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 0.00003 -0.00005 0.00000 0.00004 -0.00006 0.00025 -0.00011 0.00011 -0.00012 -0.00010 -0.00013 -0.00007 -0.00006 0.00004 0.00004 0.00018 -0.00006 0.00000 -0.00001 -0.00003 0.00006 0.00005 -0.00010 0.00013 0.00007 -0.00001 -0.00004 -0.00003 -0.00007 -0.00018 0.00025 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00005 -0.00010 0.00006 -0.00002 0.00001 -0.00016 -0.00008 0.00003 0.00037 -0.00038 0.00022 -0.00087 -0.00117 -0.00113 -0.00011 -0.00042 -0.00037 0.00089 0.00097 0.00082 0.00019 0.00027 0.00012 -0.00099 -0.00101 -0.00023 -0.00026 -0.00021 -0.00029 -0.00023 0.00017 0.00009 0.00014 0.00005 -0.00002 0.00003 -0.00077 -0.00077 -0.00070 -0.00092 -0.00091 -0.00085 -0.00065 -0.00064 -0.00057 -0.00017 -0.00018 -0.00016 -0.00010 -0.00012 -0.00009 -0.00019 -0.00020 -0.00018 0.00040 0.00050 0.00049 0.00031 0.00042 0.00040 0.00038 0.00049 0.00048 0.00265 0.00269 0.00296 0.00267 0.00271 0.00298 -0.00017 0.00020 -0.00006 -0.00014 -0.00011 -0.00009 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00001 0.00006 0.00001 0.00000 0.00005 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00009 0.00005 0.00000 0.00007 -0.00006 -0.00002 0.00022 -0.00009 0.00013 -0.00013 -0.00012 -0.00003 -0.00009 -0.00006 0.00005 0.00002 0.00012 -0.00005 0.00005 -0.00010 -0.00002 0.00007 0.00004 -0.00008 0.00009 0.00004 -0.00002 -0.00004 0.00002 -0.00001 -0.00022 0.00022 -0.00003 -0.00005 0.00001 0.00003 0.00000 0.00005 -0.00001 0.00003 -0.00007 0.00006 -0.00002 0.00001 -0.00008 -0.00003 0.00011 0.00041 -0.00056 0.00016 -0.00126 -0.00158 -0.00151 -0.00030 -0.00062 -0.00055 0.00064 0.00066 0.00060 -0.00025 -0.00023 -0.00028 -0.00146 -0.00120 -0.00050 -0.00023 -0.00030 -0.00031 -0.00029 0.00007 0.00006 0.00008 -0.00007 -0.00008 -0.00006 -0.00055 -0.00057 -0.00048 -0.00065 -0.00067 -0.00058 -0.00047 -0.00048 -0.00039 -0.00013 -0.00016 -0.00012 -0.00016 -0.00018 -0.00014 -0.00024 -0.00026 -0.00023 0.00049 0.00058 0.00057 0.00045 0.00054 0.00052 0.00047 0.00056 0.00054 0.00369 0.00388 0.00397 0.00342 0.00361 0.00370 3.51553 2.39047 2.79749 2.80536 2.62943 2.92747 2.08973 2.09289 2.92229 2.08625 2.09263 2.91678 2.09288 2.09247 2.91636 2.08897 2.09528 2.91865 2.09089 2.08686 2.09081 2.08989 2.08755 2.09171 2.07887 2.08364 2.04999 2.18010 2.05308 1.98466 1.92421 1.88101 1.91634 1.90438 1.84778 1.96774 1.88543 1.88715 1.90714 1.92422 1.89026 1.95303 1.91051 1.90198 1.92119 1.91981 1.85462 1.94930 1.88981 1.91294 1.92127 1.91812 1.87053 2.13261 2.14441 2.00595 1.94387 1.93777 1.94128 1.87874 1.87970 1.87957 1.93631 1.93847 1.94480 1.87936 1.88169 1.88050 1.94978 1.85096 1.85004 1.95999 1.93287 1.91537 -1.52065 2.60175 0.59273 1.62664 -0.53414 -2.54316 -1.60654 2.56745 0.52534 1.52977 -0.57942 -2.62153 3.14009 0.02014 0.00421 -3.11574 3.08994 -1.05858 0.96292 -1.02820 1.10647 3.12796 0.98968 3.12435 -1.13734 3.11481 -1.05017 0.98484 -1.07162 1.04658 3.08160 1.00393 3.12214 -1.12603 1.05465 -3.13512 -1.04238 -1.07391 1.01951 3.11225 -3.11179 -1.01836 1.07438 1.04078 3.13042 -1.05601 -1.05910 1.03055 3.12730 -3.11542 -1.02578 1.07097 0.23219 2.30936 -1.82574 -2.93122 -0.85404 1.29405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.008318 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.517836e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 8 4 5 8 6 12 13 7 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 1.8604 1.2649 1.4804 1.4846 1.3915 1.5492 1.1058 1.1075 1.5464 1.104 1.1074 1.5435 1.1075 1.1073 1.5432 1.1054 1.1088 1.5445 1.1064 1.1043 1.1064 1.1059 1.1047 1.1069 1.1001 1.1026 -DE/DX = -0.0001|-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|-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 A43 A44 A45 A46 A47 A48 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 9 9 16 5 5 5 10 10 18 2 2 3 6 6 6 20 20 21 7 7 7 23 23 24 1 1 1 8 8 26 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 8 8 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 3 11 11 20 21 22 21 22 22 23 24 25 24 25 25 8 26 27 26 27 27 117.4563 124.9068 117.6364 113.7138 110.2369 107.7791 109.7907 109.1206 105.8768 112.7447 108.0328 108.1297 109.2681 110.2481 108.2972 111.9031 109.461 108.9811 110.0769 109.9931 106.2599 111.6909 108.273 109.6008 110.0819 109.9028 107.1726 122.19 122.8779 114.9201 111.3778 111.0286 111.227 107.6423 107.6989 107.6886 110.9429 111.0646 111.4328 107.676 107.8138 107.7442 111.7186 106.0541 105.9931 112.2758 110.7776 109.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 6 12 13 6 12 13 7 14 15 7 14 15 2 11 2 11 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 -87.0548 149.1603 34.0472 93.2168 -30.568 -145.6812 -92.0847 147.0662 30.0653 87.6638 -33.1852 -150.1862 179.9978 1.2227 0.2699 -178.5052 177.0574 -60.6342 55.1877 -58.9159 63.3925 179.2144 56.7084 179.0168 -65.1612 178.4969 -60.1379 56.4545 -61.362 60.0032 176.5956 57.5478 178.913 -64.4947 60.4344 -179.6201 -59.7168 -61.5216 58.4239 178.3272 -178.2785 -58.333 61.5702 59.6041 179.3266 -60.5376 -60.7073 59.0152 179.151 -178.5273 -58.8048 61.331 13.0919 132.0947 -104.8344 -168.1424 -49.1396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.54469999999998 AuxInfo=1/0/N:9,10,6,7,4,5,11,8,1,3,2/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:27ClO1NCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s3;s6;s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845179 0.000000 3.993760 2.274138 0.000000 4.651291 3.644376 1.482004 0.000000 5.161145 2.747633 1.489752 2.537173 0.000000 4.955292 4.343603 2.498502 1.540051 3.433653 0.000000 5.977553 3.568350 2.495609 3.272105 1.538193 4.520057 0.000000 2.684878 1.216821 1.399644 2.543567 2.487032 3.277627 3.402453 0.000000 6.060683 5.787468 3.843532 2.526919 4.730752 1.523885 5.590465 4.655160 0.000000 7.291250 4.649986 3.842629 4.604568 2.522271 5.674736 1.524995 4.719106 6.709589 0.000000 1.769127 2.412396 2.482055 2.903998 3.862040 3.355837 4.692038 1.521454 4.461743 6.110337 0.000000 4.399865 3.947789 2.135286 1.112183 3.376507 2.194499 3.831244 2.773679 2.769340 5.277238 2.652253 0.000000 5.694728 4.385610 2.124910 1.114150 2.586885 2.186423 2.953382 3.413643 2.768428 4.129034 3.954371 1.773349 0.000000 5.029098 2.324329 2.129824 3.435619 1.118524 4.132277 2.186042 2.558259 5.550786 2.785372 4.058917 4.234043 3.661168 0.000000 5.922329 3.663148 2.132145 2.674687 1.110225 3.202226 2.196483 3.298237 4.380885 2.760623 4.537692 3.704867 2.498178 1.791581 0.000000 4.177272 4.064250 2.746243 2.186382 3.886260 1.109650 5.098322 3.031734 2.171601 6.315217 2.782289 2.569158 3.108251 4.360760 3.835989 0.000000 5.523736 4.493798 2.738287 2.181480 3.228497 1.108559 4.472471 3.626921 2.171691 5.392295 4.039622 3.109417 2.544613 3.815772 2.700285 1.763535 0.000000 5.551332 3.217556 2.746766 3.706803 2.175400 5.065784 1.109741 3.234490 6.184455 2.170981 4.468395 4.021729 3.603027 2.513189 3.106857 5.478816 5.173048 0.000000 6.332023 4.264968 2.728290 2.990042 2.187392 4.341304 1.106315 3.817210 5.156896 2.170554 4.865936 3.408791 2.391602 3.109115 2.584305 5.066931 4.438438 1.767329 0.000000 5.891606 6.016864 4.177935 2.801543 5.266876 2.185900 5.984683 4.819151 1.096185 7.234162 4.330643 2.588224 3.138083 6.110729 5.105061 2.548390 3.098338 6.431943 5.464331 0.000000 6.548629 6.445911 4.662898 3.488362 5.502825 2.173736 6.501752 5.366162 1.097515 7.546384 5.099316 3.783345 3.779424 6.216858 5.048878 2.505038 2.508573 7.129493 6.143971 1.764771 0.000000 6.914138 6.316362 4.175079 2.802134 4.803058 2.184278 5.464845 5.216347 1.096638 6.446313 5.231168 3.132657 2.586676 5.734267 4.316194 3.097509 2.542297 6.178030 4.892471 1.768272 1.764022 0.000000 7.269932 4.479657 4.177676 5.187549 2.788556 6.156232 2.182175 4.817610 7.336915 1.097385 6.299337 5.900792 4.891066 2.593144 3.107661 6.662223 5.789774 2.535004 3.093948 7.900607 8.108375 7.181256 0.000000 7.981195 5.419010 4.660694 5.327109 3.483899 6.519802 2.174340 5.494431 7.451462 1.096659 6.817936 5.858583 4.758297 3.786584 3.779765 7.195671 6.328237 2.507897 2.506955 7.891526 8.347798 7.112845 1.764152 0.000000 7.887043 5.285480 4.169136 4.706448 2.798595 5.576753 2.186142 5.230717 6.496399 1.095605 6.592450 5.507747 4.086134 3.172459 2.581697 6.329403 5.142654 3.097727 2.547505 7.138965 7.257704 6.112355 1.768938 1.766494 0.000000 2.366773 3.171239 2.767273 2.779307 4.184821 2.712902 5.208563 2.188988 3.708592 6.595926 1.111290 2.616527 3.890949 4.461240 4.616082 1.905013 3.453254 5.192179 5.296209 3.601780 4.192378 4.613644 6.833731 7.380080 6.917122 0.000000 2.365418 3.106029 2.835313 2.954245 4.239298 3.687374 4.757768 2.181776 4.538432 6.256738 1.108650 2.310479 3.882003 4.625028 4.959360 3.312421 4.540804 4.443131 4.729995 4.187302 5.305750 5.219034 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68640 -18.73025 -14.02622 -9.99762 -9.95688 -9.94759 -9.93045 -9.91056 -9.89666 -9.89562 -9.88353 -9.16684 -6.99301 -6.97827 -6.97808 -0.97314 -0.85506 -0.79355 -0.72926 -0.70944 -0.65394 -0.63792 -0.60016 -0.55560 -0.53858 -0.48816 -0.46929 -0.44702 -0.43317 -0.41539 -0.41039 -0.39714 -0.37874 -0.37487 -0.36175 -0.35082 -0.34548 -0.33811 -0.32765 -0.32025 -0.31685 -0.30575 -0.30415 -0.28842 -0.24900 -0.24792 -0.20768 -0.20062 -0.01682 0.00814 0.06163 0.07123 0.08007 0.08483 0.09381 0.10166 0.11537 0.12571 0.13060 0.14135 0.14369 0.15424 0.15939 0.16915 0.17191 0.17945 0.18507 0.18690 0.19585 0.20691 0.21020 0.22395 0.22567 0.24553 0.24735 0.25935 0.26718 0.27988 0.28808 0.29458 0.30360 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2.200682 5.524043 5.315872 1.106399 6.459470 5.393464 3.162347 2.582381 5.617494 4.154780 3.113265 2.553286 6.275082 5.016905 1.786800 1.784974 0.000000 7.349551 4.374524 4.206912 5.260894 2.816069 6.089514 2.196530 4.763188 7.306187 1.105922 6.276035 6.068319 5.015287 2.611885 3.139606 6.587272 5.598554 2.543420 3.109732 7.951779 8.004920 7.143311 0.000000 8.005336 5.231313 4.711089 5.483437 3.521231 6.560713 2.197130 5.400577 7.545278 1.104679 6.757377 6.136328 4.951672 3.810835 3.811860 7.235754 6.234984 2.533834 2.531438 8.079459 8.379286 7.185479 1.784733 0.000000 7.994237 5.236937 4.205247 4.788221 2.831361 5.522985 2.203438 5.199052 6.461353 1.106876 6.584701 5.670867 4.221218 3.192130 2.611391 6.273130 4.974743 3.113657 2.554248 7.179613 7.154407 6.064630 1.788076 1.786280 0.000000 2.409045 3.259945 2.727484 2.706637 4.163473 2.990745 5.156059 2.209929 3.962934 6.580272 1.100135 2.316195 3.776912 4.438234 4.633568 2.364740 3.799587 5.086193 5.239050 3.741172 4.583901 4.784680 6.811300 7.346223 6.929566 0.000000 2.409821 3.102900 2.880111 3.047259 4.248120 4.045585 4.710635 2.192997 4.910627 6.235411 1.102592 2.343716 3.826959 4.656840 4.972000 3.821326 4.863286 4.365640 4.654252 4.554293 5.773036 5.462265 6.577416 6.773218 6.778934 1.801424 0.000000 0.8597633 0.5589213 0.3573164 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= 146 146 146 146 146 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4877 LenP2D= 16212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -903.507706046140 -903.469106193436 0.038599852704 -903.684323971401 -0.215217777965 -903.579882384777 0.104441586624 -903.773642660101 -0.193760275324 -903.801662880177 -0.028020220076 -903.801948720295 -0.000285840118 -903.802055353638 -0.000106633343 -903.802056119749 -0.000000766110 -903.802155554322 -0.000099434573 -903.802155749755 -0.000000195433 -903.802155676265 0.000000073490 -903.802155782946 -0.000000106681 -903.802155790853 -0.000000007906 -903.802155791314 -0.000000000461 -903.802155791350 -0.000000000036 -903.802155791351 -0.000000000001 -903.802155791 17 9.006659415244e+02 -3.584626369754e+03 1.051090670480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.59919701e-01 2.06651711e+00 -6.44305660e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027973244 -0.026639946 0.005919847 0.015327012 -0.062676385 0.028898035 0.001745136 0.005893942 -0.000813330 0.000151234 -0.005673018 0.000713678 -0.007452387 -0.006352484 0.002445317 0.000366157 0.000193148 0.003328682 -0.002108937 -0.003378436 -0.002337530 0.007577319 0.056476445 -0.020784441 -0.003453860 0.007240134 0.002737016 0.006173974 -0.002696786 -0.002200950 0.005489478 0.028863229 -0.011848457 0.000105230 0.001222871 0.002518604 -0.003593640 -0.003183116 0.002798840 -0.001973628 0.005878976 -0.007249806 -0.000857318 0.000616997 -0.002415835 0.001986510 0.001983679 -0.001110420 0.001262232 -0.000825818 -0.001762856 -0.000766127 0.001377588 0.002771441 -0.000237290 0.002426274 0.000154372 -0.003774335 -0.001500531 -0.005365829 -0.002414516 0.003208858 0.003117491 0.005708847 0.002174334 -0.001950183 -0.000739102 -0.003899209 0.003978754 0.003928904 -0.001142845 -0.004065932 0.001754494 0.006400930 0.002993150 0.002798432 -0.006144424 -0.003756418 0.000969424 0.000155593 0.003286761 0.062676385 0.012174035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.813168654619 -903.813193615756 -0.000024961137 -903.813193364536 0.000000251220 -903.813193725689 -0.000000361153 -903.813193761788 -0.000000036099 -903.813193769019 -0.000000007231 -903.813193769491 -0.000000000472 -903.813193769496 -0.000000000005 -903.813193769491 0.000000000005 -903.813193769 9 9.002330229303e+02 -3.562301859854e+03 1.040179616067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.685795 -18.732089 -14.036534 -10.003642 -9.964078 -9.951796 -9.932704 -9.914496 -9.902013 -9.898004 -9.888067 -9.164385 -6.990907 -6.976037 -6.975919 -0.948916 -0.859807 -0.770845 -0.728622 -0.708669 -0.656937 -0.641362 -0.604050 -0.557276 -0.541714 -0.491772 -0.466139 -0.448835 -0.429606 -0.413865 -0.409842 -0.397566 -0.376662 -0.368988 -0.358752 -0.351624 -0.345690 -0.336170 -0.328832 -0.319715 -0.314830 -0.308124 -0.303638 -0.290316 -0.249048 -0.247563 -0.207428 -0.203122 -0.035296 -0.014547 0.060261 0.068437 0.081078 0.083351 0.090415 0.097441 0.116144 0.122264 0.128640 0.134987 0.143989 0.151950 0.155918 0.165045 0.172414 0.175321 0.177628 0.185425 0.188541 0.194020 0.206155 0.213777 0.226042 0.238780 0.247142 0.260410 0.263339 0.278621 0.284040 0.292381 0.294530 0.305675 0.321704 0.325522 0.334260 0.348385 0.363973 0.388734 0.393745 0.400660 0.415275 0.427001 0.433185 0.439870 0.478690 0.503116 0.507385 0.547478 0.583470 0.630719 0.668255 0.676572 0.698788 0.716481 0.737180 0.795478 0.814172 0.844892 0.859817 0.875410 0.880705 0.899864 0.914387 0.947441 0.965520 0.982698 1.021202 1.027952 1.042148 1.050844 1.064206 1.075981 1.090826 1.106430 1.128597 1.145618 1.171505 1.175099 1.189373 1.224902 1.262350 1.314876 1.472168 1.488681 1.689697 5.904659 5.917942 5.927450 8.712967 22.395694 22.480207 22.508627 22.571112 22.588871 22.607330 22.641069 22.661444 31.499633 41.560769 217.593477 137.017094 29.117526 22.046496 15.958334 15.956193 15.958576 15.958421 15.958436 15.957763 15.958436 15.957799 21.398473 20.478856 20.498171 20.498425 2.418935 2.060355 2.442627 1.407922 1.497555 1.889508 1.507044 1.762726 1.348108 1.403503 1.413572 1.274891 1.173930 1.079135 1.170146 1.004718 1.106489 1.086248 1.778227 1.274127 1.796320 1.317617 1.372719 1.499756 1.263020 1.448536 1.102771 1.278508 1.117140 2.346601 2.370312 2.093913 2.290534 2.321151 2.337000 1.119043 1.181718 1.131958 1.178410 1.193917 1.327448 1.167806 1.158577 1.267968 1.225809 1.078701 1.143629 1.192062 1.079036 1.295024 1.164855 1.214995 1.343858 1.378590 1.330384 1.375685 1.362443 1.507779 1.464387 1.353037 1.275898 1.510554 1.401670 1.301449 1.469678 1.574091 1.585890 1.333616 1.412296 1.519974 1.884743 2.003047 2.153646 2.042341 2.010802 2.356412 2.451453 2.145600 2.183161 2.147431 2.627152 2.922792 2.024257 2.161917 3.077797 2.360085 2.255277 3.062834 2.714715 2.738370 2.453497 2.570160 3.007402 3.070990 2.926572 3.003354 2.949504 2.825364 2.948616 2.973166 3.004091 2.826250 3.031731 2.798906 2.584120 2.585729 2.640170 2.693111 2.640830 2.805202 2.616460 2.699106 2.678424 2.690056 2.660021 2.706622 2.997998 3.648480 3.008202 5.108749 16.519558 16.532929 16.561118 34.786536 57.407562 57.411652 57.413798 57.387616 57.392497 57.396819 57.376650 57.377126 80.072602 105.845013 561.773979 9.002330229303D+02 PT1087.100S 2017-11-27T20:42:15.000+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 25 26 27 Cl O N C C C C C C C C H H H H H H H H H H H H H H H H 0.025436 -0.219558 -0.137662 -0.365953 -0.356617 -0.347299 -0.342098 0.275103 -0.685462 -0.691770 -0.729544 0.209367 0.218499 0.253939 0.200297 0.201075 0.216544 0.231401 0.190642 0.214019 0.229416 0.214946 0.223678 0.224056 0.208535 0.267866 0.271143 0.00000 -9.95180 -9.93270 -9.91450 -9.90201 -9.89800 -9.88807 -9.16438 -6.99091 -6.97604 -6.97592 -0.94892 -0.85981 -0.77084 -0.72862 -0.70867 -0.65694 -0.64136 -0.60405 -0.55728 -0.54171 -0.49177 -0.46614 -0.44883 -0.42961 -0.41387 -0.40984 -0.39757 -0.37666 -0.36899 -0.35875 -0.35162 -0.34569 -0.33617 -0.32883 -0.31972 -0.31483 -0.30812 -0.30364 -0.29032 -0.24905 -0.24756 -0.20743 -0.20312 -0.03530 -0.01455 0.06026 0.06844 0.08108 0.08335 0.09041 0.09744 0.11614 0.12226 0.12864 0.13499 0.14399 0.15195 0.15592 0.16504 0.17241 0.17532 0.17763 0.18543 0.18854 0.19402 0.20616 0.21378 0.22604 0.23878 0.24714 0.26041 0.26334 0.27862 0.28404 0.29238 0.29453 0.30568 0.32170 0.32552 0.33426 0.34839 0.36397 0.38873 0.39375 0.40066 0.41528 0.42700 0.43319 0.43987 0.47869 0.50312 0.50739 0.54748 0.58347 0.63072 0.66826 0.67657 0.69879 0.71648 0.73718 0.79548 0.81417 0.84489 0.85982 0.87541 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|27 H 1S|2S 0.74384 1.22402 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0.27982 0.51304 0.27708 0.51191 0.24649 0.51417 0.29820 0.51019 0.27873 0.50990 0.26151 0.51004 0.27880 0.50981 0.26902 0.51043 0.26690 0.51075 0.28565 0.51003 0.21620 0.50609 0.21668 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 27 Cl O N C C C C C C C C H H H H H H H H H H H H H H H H -0.018682 -0.251578 -0.120006 -0.383944 -0.349437 -0.337603 -0.345918 0.286383 -0.671417 -0.680316 -0.714757 0.220542 0.221480 0.253383 0.197069 0.206418 0.209876 0.241597 0.187637 0.211078 0.228585 0.211166 0.221167 0.222675 0.203604 0.273764 0.277233 0.00000 6.34603512e-01 2.26730607e+00 -6.35543851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6130 5.7629 -1.6154 6.1986 -76.4756 -84.5367 -74.6424 -6.4256 1.8405 2.8610 2.0759 -5.9851 3.9092 -6.4256 1.8405 2.8610 72.1497 57.9855 -0.4716 29.2081 21.1079 -0.9173 15.9441 8.6295 -3.3586 -1.2814 -2301.0115 -1721.4263 -198.9592 -150.0791 -7.1669 -122.3531 17.0894 9.4553 -1.8646 -662.4125 -398.0561 -310.8370 -2.2746 -4.6720 -37.2323 0 -903.8131938 3.403E-9 3.09E-5 1.5434154,-4.4498083,2.9063929,-4.7772733,1.3683786,2.1271087 C01 [X(C8H16Cl1N1O1)] 0.6346035 2.2673061 -0.6355439 @ 0.000040333 0.000039811 -0.000009540 0.000009121 -0.000032144 -0.000017039 0.000021022 -0.000127700 0.000072124 0.000007348 -0.000021631 -0.000011311 0.000007468 0.000057659 0.000021934 0.000021514 -0.000015223 0.000019233 -0.000058345 0.000031313 -0.000003559 -0.000012910 0.000145844 -0.000067442 -0.000006059 0.000027430 -0.000012621 0.000038683 -0.000011555 0.000019908 -0.000035578 -0.000009656 0.000043417 0.000009605 0.000015603 -0.000016682 0.000003207 0.000013734 -0.000003074 -0.000022561 -0.000020410 -0.000007046 -0.000001634 0.000006283 -0.000000084 -0.000010233 -0.000010724 -0.000011509 -0.000014254 -0.000000126 -0.000007023 0.000010767 -0.000008528 -0.000012357 0.000008537 -0.000014408 -0.000002844 0.000011649 -0.000001321 0.000009454 -0.000000171 -0.000017514 -0.000014352 -0.000015645 -0.000012942 0.000009858 -0.000002574 0.000019185 -0.000010081 -0.000004866 0.000014470 0.000020437 -0.000016062 -0.000013995 0.000003960 -0.000015896 -0.000022687 -0.000006054 0.000027535 -0.000030767 -0.000007706 161.54469999999998 AuxInfo=1/0/N:9,10,6,7,4,5,11,8,1,3,2/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:27ClO1NCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s3;s6;s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219647 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.54469999999998 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,11,8,1,3,2/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:27ClO1NCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s3;s6;s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12502.inp" -scrdir="/scratch/" chk=000219647-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219647 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 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000212 0.000050 0.016696 0.006011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.0760144629 150 340 150 48 48 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 27 27 27 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 0 161.54469999999998 AuxInfo=1/0/N:9,10,6,7,4,5,11,8,1,3,2/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:27ClO1NCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s3;s6;s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010454 0.000000 4.098386 2.326249 0.000000 4.725988 3.701546 1.480398 0.000000 5.272671 2.764839 1.484609 2.534235 0.000000 5.261817 4.548070 2.536981 1.549196 3.365706 0.000000 6.008246 3.400959 2.524030 3.397280 1.546418 4.562001 0.000000 2.823664 1.264875 1.391493 2.546651 2.461059 3.450217 3.294232 0.000000 6.363038 5.992874 3.894232 2.562474 4.688222 1.543470 5.677627 4.821638 0.000000 7.359968 4.527936 3.885422 4.719280 2.556775 5.666342 1.543242 4.654515 6.739685 0.000000 1.860424 2.471076 2.476420 2.895556 3.851316 3.623951 4.623460 1.544456 4.719247 6.078099 0.000000 4.345773 3.962418 2.132372 1.105840 3.413016 2.187005 4.049750 2.722331 2.800315 5.490673 2.509848 0.000000 5.705720 4.382446 2.102246 1.107513 2.609756 2.179589 3.095014 3.352577 2.773004 4.286658 3.860551 1.766229 0.000000 5.172047 2.406509 2.106582 3.381923 1.104019 3.988949 2.176473 2.562327 5.434340 2.804606 4.070105 4.219727 3.649003 0.000000 6.073985 3.760756 2.110318 2.597920 1.107364 3.040766 2.191570 3.316962 4.224698 2.790523 4.554769 3.651391 2.460246 1.792413 0.000000 4.593501 4.345938 2.803088 2.183987 3.825088 1.107498 5.146143 3.287952 2.186882 6.305220 3.198113 2.540830 3.094054 4.214060 3.690849 0.000000 5.880224 4.701351 2.754392 2.177612 3.096474 1.107289 4.405747 3.800715 2.185652 5.260324 4.325205 3.094107 2.536412 3.605422 2.487293 1.771827 0.000000 5.511056 2.914564 2.762495 3.842789 2.164570 5.133712 1.105429 3.060792 6.314897 2.185197 4.349697 4.277983 3.736967 2.487907 3.089225 5.556807 5.122612 0.000000 6.338043 4.090317 2.756251 3.163188 2.184302 4.449672 1.108771 3.696521 5.317872 2.185400 4.777319 3.687681 2.573895 3.092107 2.556030 5.182252 4.437743 1.781883 0.000000 6.123167 6.203797 4.231742 2.835524 5.259315 2.202616 6.139120 4.962935 1.106440 7.345652 4.535425 2.621481 3.138535 6.033074 4.978840 2.556614 3.113665 6.640938 5.694490 0.000000 6.958405 6.704305 4.721993 3.525653 5.435488 2.196608 6.550859 5.586275 1.104324 7.514357 5.458379 3.816130 3.789727 6.062506 4.868349 2.530547 2.528584 7.225161 6.274375 1.784481 0.000000 7.144407 6.456083 4.195774 2.827527 4.747537 2.200682 5.524043 5.315871 1.106398 6.459470 5.393464 3.162346 2.582381 5.617494 4.154780 3.113265 2.553286 6.275082 5.016906 1.786800 1.784974 0.000000 7.349551 4.374524 4.206912 5.260894 2.816069 6.089514 2.196529 4.763188 7.306187 1.105922 6.276035 6.068320 5.015287 2.611885 3.139606 6.587271 5.598554 2.543420 3.109732 7.951779 8.004920 7.143311 0.000000 8.005336 5.231314 4.711089 5.483438 3.521231 6.560714 2.197130 5.400578 7.545278 1.104679 6.757378 6.136329 4.951672 3.810835 3.811861 7.235755 6.234984 2.533834 2.531438 8.079459 8.379286 7.185480 1.784733 0.000000 7.994237 5.236937 4.205247 4.788222 2.831361 5.522985 2.203438 5.199052 6.461353 1.106876 6.584702 5.670868 4.221218 3.192130 2.611392 6.273130 4.974744 3.113657 2.554249 7.179613 7.154408 6.064630 1.788076 1.786280 0.000000 2.409045 3.259945 2.727484 2.706636 4.163474 2.990745 5.156060 2.209929 3.962934 6.580273 1.100135 2.316195 3.776912 4.438235 4.633568 2.364740 3.799587 5.086193 5.239050 3.741171 4.583901 4.784680 6.811300 7.346223 6.929566 0.000000 2.409822 3.102900 2.880111 3.047259 4.248121 4.045586 4.710636 2.192997 4.910627 6.235411 1.102593 2.343716 3.826959 4.656840 4.972000 3.821326 4.863287 4.365640 4.654252 4.554293 5.773037 5.462265 6.577416 6.773218 6.778935 1.801424 0.000000 C8H16ClNO 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 0 161.54469999999998 AuxInfo=1/0/N:9,10,6,7,4,5,11,8,1,3,2/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:27ClO1NCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s3;s6;s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8597633 0.5589212 0.3573164 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= 5253 NPrTT= 25478 LenC2= 4877 LenP2D= 16212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -903.521121223286 -903.379400614253 0.141720609034 -903.662415159641 -0.283014545389 -903.593678871247 0.068736288394 -903.787747720874 -0.194068849626 -903.812039616438 -0.024291895564 -903.812905523661 -0.000865907223 -903.813005002147 -0.000099478486 -903.813014785932 -0.000009783785 -903.813195505407 -0.000180719475 -903.813195099297 0.000000406110 -903.813195718610 -0.000000619313 -903.813195758151 -0.000000039541 -903.813195807921 -0.000000049770 -903.813195808713 -0.000000000792 -903.813195808770 -0.000000000057 -903.813195808761 0.000000000009 -903.813195809 17 9.002330746018e+02 -3.562301918698e+03 1.040179633825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 1.19D+02 3.19D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 4.44D+01 1.03D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 9.70D-02 3.49D-02. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 6.03D-05 8.59D-04. 37 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 4.28D-09 9.37D-06. 3 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 4.50D-13 7.43D-08. 2 vectors produced by pass 6 Test12= 5.83D-15 1.19D-09 XBig12= 1.29D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 366 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.937 -6.959 114.851 -1.310 5.393 79.235 182.974 -29.167 187.653 -6.739 20.215 131.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.500S 2017-11-27T20:46:13.000+01:00 -100.68579 -18.73209 -14.03653 -10.00365 -9.96408 -9.95179 -9.93270 -9.91449 -9.90201 -9.89800 -9.88806 -9.16438 -6.99091 -6.97604 -6.97592 -0.94892 -0.85981 -0.77085 -0.72862 -0.70867 -0.65694 -0.64136 -0.60405 -0.55728 -0.54171 -0.49177 -0.46614 -0.44883 -0.42961 -0.41386 -0.40984 -0.39756 -0.37666 -0.36899 -0.35875 -0.35162 -0.34569 -0.33617 -0.32883 -0.31971 -0.31483 -0.30812 -0.30364 -0.29032 -0.24905 -0.24756 -0.20743 -0.20312 -0.03531 -0.01455 0.06026 0.06844 0.08108 0.08335 0.09042 0.09744 0.11615 0.12227 0.12863 0.13499 0.14399 0.15195 0.15592 0.16505 0.17241 0.17532 0.17764 0.18542 0.18854 0.19402 0.20616 0.21377 0.22605 0.23877 0.24711 0.26041 0.26334 0.27862 0.28404 0.29239 0.29451 0.30567 0.32172 0.32553 0.33425 0.34839 0.36397 0.38872 0.39372 0.40067 0.41525 0.42699 0.43319 0.43986 0.47872 0.50310 0.50736 0.54747 0.58346 0.63070 0.66827 0.67655 0.69877 0.71647 0.73720 0.79545 0.81415 0.84490 0.85983 0.87541 0.88070 0.89986 0.91438 0.94745 0.96552 0.98269 1.02121 1.02794 1.04216 1.05084 1.06421 1.07599 1.09082 1.10643 1.12861 1.14562 1.17150 1.17510 1.18937 1.22491 1.26235 1.31487 1.47214 1.48867 1.68969 5.90463 5.91794 5.92744 8.71297 22.39569 22.48021 22.50863 22.57111 22.58887 22.60733 22.64107 22.66145 31.49964 41.56076 217.59348 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 27 Cl O N C C C C C C C C H H H H H H H H H H H H H H H H -0.018639 -0.251556 -0.119876 -0.384001 -0.349469 -0.337537 -0.345863 0.286242 -0.671441 -0.680349 -0.714804 0.220572 0.221483 0.253386 0.197053 0.206403 0.209857 0.241590 0.187628 0.211081 0.228581 0.211174 0.221170 0.222674 0.203611 0.273773 0.277256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N C C C C C C C C -0.018639 -0.251556 -0.119876 0.058053 0.100970 0.078723 0.083354 0.286242 -0.020605 -0.032893 -0.163774 0.00000 -1.38190504e+00 1.90614834e+00 6.35508874e-01 1.23937426e+02 -6.95862255e+00 1.14850883e+02 -1.30962364e+00 5.39275512e+00 7.92349777e+01 -8.1205 -0.0026 -0.0023 -0.0018 5.7501 13.6643 40.7674 45.5205 60.9621 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 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|A|A|A 40.6729 45.4130 60.8585 87.1970 91.4644 99.0705 122.7650 187.4678 218.0725 224.4639 243.6327 261.4126 286.5426 318.7353 362.1357 416.7752 521.2519 557.4590 628.6607 738.3484 749.1533 755.2271 778.3904 864.9371 867.8841 887.8052 892.2358 923.4496 984.4308 1045.3127 1050.1792 1091.7757 1102.8394 1110.7479 1137.8525 1157.2494 1207.0011 1218.3499 1262.0095 1269.9565 1289.2283 1295.6247 1301.6185 1309.0191 1358.0494 1363.8885 1392.9170 1395.1485 1403.6030 1427.3731 1452.1833 1474.0141 1474.7435 1479.1136 1480.1601 1482.1198 1486.9072 1496.2056 1608.2440 2975.3984 2977.8483 2980.5088 2984.9252 2994.3381 2996.8956 3026.9470 3036.5566 3041.3377 3052.5583 3066.2833 3074.5210 3079.3916 3081.7233 3083.2523 3115.8369 5.9177 3.4928 4.3027 3.2871 1.9327 1.8861 2.0065 3.8729 1.2653 1.1620 2.9908 3.9518 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