Gaussian 09 GINC-KIMIK2077 CBGUSER 000275792 EM64L-G09RevD.01 20-Mar-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 162.07919999999996 0 1 AuxInfo=1/0/N:9,8,10,7,12,11,6,5,3,4,1,2/CRV:5.3,6.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s1s2s6;s3s4s10;s7;s7;s8;s8;s9;s9;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23531.inp" -scrdir="/scratch/" chk=000275792.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 24 11 12 25 12 6 22 23 7 9 11 8 13 14 10 15 16 17 18 19 12 20 21 1.3712 0.9956 1.208 1.3803 0.9939 1.2068 1.4781 1.0173 1.0174 1.5455 1.534 1.557 1.5315 1.1108 1.1106 1.5325 1.1116 1.1095 1.098 1.0967 1.0996 1.4984 1.1132 1.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 22 5 5 5 7 7 9 6 6 6 8 8 13 7 7 7 10 10 15 6 6 6 17 17 18 8 8 8 12 12 20 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 24 25 22 23 23 7 9 11 9 11 11 8 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 12 20 21 20 21 21 2 6 6 4 10 10 112.7085 112.7991 112.0932 112.3345 107.6233 110.3534 109.1709 110.4758 110.9417 108.9591 106.8845 113.9463 108.0954 108.4301 109.8086 109.9251 106.3386 110.7257 110.6184 110.7866 109.3462 109.5627 105.6708 111.465 112.4232 110.5886 107.4727 107.9621 106.6928 111.1011 111.0969 110.8836 109.9283 108.7684 104.8626 120.1227 111.7227 128.1524 119.5486 109.3006 131.1484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 22 22 22 23 23 23 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 5 5 7 7 9 9 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 8 8 20 20 21 21 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 2 6 4 10 7 9 11 7 9 11 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 10 15 16 10 15 16 10 15 16 12 20 21 12 20 21 12 20 21 3 4 3 4 3 4 -0.2697 179.2317 0.2993 -179.2012 -179.2841 -57.1044 60.1572 59.3827 -178.4377 -61.176 -62.9376 59.4202 174.3079 175.9314 -61.7109 53.1768 58.5254 -179.1168 -64.2291 -179.0617 60.1898 -58.9501 -57.2367 -177.9852 62.8749 61.4293 -59.3192 -178.4591 177.3315 -3.217 55.943 -124.6054 -64.0051 115.4464 -175.4361 63.178 -53.6625 63.1519 -58.2341 -175.0745 -53.5027 -174.8886 68.2709 -175.3774 61.9072 -54.2898 -53.2441 -175.9596 67.8435 62.133 -60.5824 -176.7794 -163.4836 17.0935 -40.0962 140.4809 74.1942 -105.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4497 LenP2D= 15507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.44D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00071 0.00296 0.00322 0.00329 0.00348 0.00405 0.01958 0.02052 0.02807 0.03437 0.03636 0.03701 0.03964 0.04577 0.04693 0.04843 0.05058 0.05429 0.05500 0.05543 0.05750 0.06401 0.08082 0.08717 0.09840 0.11905 0.12420 0.13282 0.14363 0.15070 0.15741 0.15877 0.16006 0.16030 0.16041 0.16213 0.16300 0.21848 0.22029 0.22386 0.23467 0.24813 0.25470 0.27050 0.28026 0.28397 0.29367 0.29991 0.31621 0.32190 0.32326 0.32504 0.32566 0.32598 0.32801 0.33152 0.33734 0.33960 0.34001 0.34557 0.44092 0.44815 0.47303 0.48623 0.48797 0.53597 0.87986 1.01073 RFO step: Lambda=-3.30934081D-08. 1 2 3 0.00142913 0.00000236 0.00000000 0.00000219 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D53 D54 D55 D56 D57 D58 2.65549 1.88253 2.36256 2.65635 1.88199 2.36210 2.78086 1.94025 1.93989 2.94579 2.93322 2.94063 2.91702 2.09169 2.09013 2.91103 2.08988 2.09185 2.08263 2.09041 2.08515 2.86477 2.09263 2.09425 1.90581 1.90404 1.96723 1.97876 1.92038 1.91866 1.89520 1.94413 1.91116 1.91144 1.88266 2.00278 1.85421 1.88967 1.91274 1.91360 1.88697 1.93667 1.93167 1.93052 1.89693 1.90451 1.86162 1.93682 1.94010 1.89483 1.89105 1.91163 1.88874 1.97395 1.94113 1.93580 1.88506 1.87947 1.84240 2.11953 1.96064 2.20297 2.12561 1.93543 2.22214 -0.00602 3.12524 0.00495 -3.13318 -2.97584 -0.88540 1.18536 1.11114 -3.08160 -1.01084 -1.06403 1.05228 3.07556 3.13845 -1.02843 0.99485 1.07737 -3.08951 -1.06623 -3.12750 1.04986 -1.02572 -1.03238 -3.13821 1.06940 1.04656 -1.05928 -3.13485 3.06762 -0.08491 0.94144 -2.21108 -1.13731 1.99335 -3.11942 1.05626 -1.00312 1.07980 -1.02770 -3.08709 -0.98875 -3.09626 1.12754 -3.11092 1.04748 -0.99731 -0.98300 -3.10779 1.13060 1.04075 -1.08404 -3.12883 -3.09663 0.04867 -0.94063 2.20466 1.04139 -2.09650 0.00007 0.00000 -0.00005 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00001 -0.00006 -0.00015 -0.00005 0.00001 -0.00018 -0.00005 -0.00004 -0.00014 0.00023 0.00005 0.00001 0.00000 -0.00003 -0.00007 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00005 0.00000 -0.00002 0.00019 0.00017 0.00022 0.00017 0.00002 -0.00002 0.00005 0.00001 0.00046 -0.00053 -0.00002 0.00006 -0.00003 0.00008 -0.00007 -0.00001 0.00004 0.00006 -0.00008 0.00003 0.00001 -0.00006 -0.00002 -0.00003 -0.00004 0.00009 0.00000 0.00001 0.00014 -0.00011 0.00015 -0.00007 0.00008 -0.00022 0.00000 -0.00001 0.00001 0.00013 -0.00009 -0.00004 -0.00012 -0.00065 -0.00017 -0.00015 -0.00142 -0.00141 -0.00205 -0.00197 -0.00197 -0.00261 -0.00067 -0.00054 -0.00054 -0.00066 -0.00052 -0.00053 -0.00029 -0.00016 -0.00016 0.00007 -0.00001 0.00003 0.00008 0.00000 0.00004 0.00033 0.00025 0.00029 -0.00224 -0.00280 -0.00261 -0.00317 -0.00257 -0.00313 0.00034 0.00024 0.00033 0.00022 0.00012 0.00021 0.00023 0.00013 0.00022 -0.00027 -0.00020 0.00004 -0.00016 -0.00009 0.00015 -0.00021 -0.00014 0.00010 -0.00184 -0.00182 -0.00193 -0.00192 -0.00218 -0.00216 0.00004 0.00000 -0.00002 0.00007 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00011 -0.00004 0.00011 0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00000 -0.00003 -0.00005 -0.00005 0.00008 0.00003 0.00009 0.00013 -0.00003 -0.00003 0.00006 0.00006 -0.00019 0.00002 0.00003 0.00007 -0.00003 -0.00007 -0.00002 0.00006 0.00000 -0.00002 -0.00009 -0.00003 0.00008 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00009 -0.00003 -0.00001 -0.00004 0.00003 0.00015 0.00008 -0.00007 -0.00002 -0.00004 0.00010 -0.00006 0.00005 -0.00012 -0.00003 -0.00016 -0.00040 -0.00027 -0.00054 -0.00062 -0.00049 -0.00076 0.00041 0.00041 0.00043 0.00033 0.00033 0.00035 0.00050 0.00050 0.00052 -0.00020 -0.00020 -0.00019 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00080 -0.00097 -0.00098 -0.00116 -0.00097 -0.00114 0.00006 0.00013 0.00005 0.00003 0.00010 0.00002 0.00011 0.00019 0.00010 -0.00005 0.00008 -0.00008 -0.00007 0.00006 -0.00010 -0.00005 0.00009 -0.00007 -0.00024 -0.00038 -0.00037 -0.00051 -0.00020 -0.00034 0.00020 0.00000 -0.00009 -0.00008 -0.00003 0.00001 -0.00016 -0.00005 -0.00007 -0.00025 0.00020 0.00016 0.00005 0.00000 -0.00002 -0.00009 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00007 0.00014 0.00025 0.00026 0.00026 0.00015 -0.00005 0.00003 0.00007 0.00052 -0.00073 0.00000 0.00009 0.00004 0.00005 -0.00014 -0.00004 0.00010 0.00005 -0.00009 -0.00006 -0.00002 0.00001 -0.00002 -0.00007 -0.00004 0.00011 0.00001 0.00002 0.00004 -0.00014 0.00014 -0.00010 0.00012 -0.00007 0.00008 -0.00008 -0.00001 0.00010 0.00001 -0.00010 -0.00008 -0.00077 -0.00020 -0.00031 -0.00182 -0.00168 -0.00259 -0.00259 -0.00246 -0.00336 -0.00026 -0.00013 -0.00011 -0.00032 -0.00019 -0.00017 0.00021 0.00034 0.00036 -0.00013 -0.00021 -0.00016 0.00006 -0.00002 0.00002 0.00029 0.00021 0.00026 -0.00303 -0.00377 -0.00359 -0.00432 -0.00354 -0.00427 0.00040 0.00037 0.00038 0.00025 0.00022 0.00023 0.00035 0.00032 0.00033 -0.00032 -0.00012 -0.00004 -0.00023 -0.00003 0.00005 -0.00026 -0.00005 0.00003 -0.00208 -0.00220 -0.00230 -0.00243 -0.00237 -0.00250 2.65569 1.88253 2.36248 2.65627 1.88197 2.36211 2.78070 1.94020 1.93983 2.94554 2.93342 2.94079 2.91707 2.09169 2.09011 2.91094 2.08992 2.09184 2.08266 2.09040 2.08516 2.86480 2.09268 2.09423 1.90574 1.90418 1.96748 1.97902 1.92064 1.91880 1.89515 1.94416 1.91122 1.91195 1.88193 2.00278 1.85430 1.88971 1.91280 1.91347 1.88693 1.93677 1.93173 1.93043 1.89687 1.90449 1.86163 1.93680 1.94003 1.89478 1.89116 1.91164 1.88876 1.97399 1.94099 1.93594 1.88495 1.87958 1.84233 2.11960 1.96056 2.20296 2.12570 1.93544 2.22204 -0.00610 3.12447 0.00475 -3.13349 -2.97766 -0.88708 1.18277 1.10855 -3.08405 -1.01421 -1.06429 1.05216 3.07545 3.13812 -1.02862 0.99468 1.07758 -3.08916 -1.06587 -3.12763 1.04965 -1.02589 -1.03232 -3.13823 1.06942 1.04685 -1.05906 -3.13460 3.06459 -0.08867 0.93785 -2.21541 -1.14085 1.98908 -3.11902 1.05663 -1.00274 1.08005 -1.02748 -3.08686 -0.98841 -3.09594 1.12787 -3.11124 1.04736 -0.99735 -0.98323 -3.10782 1.13066 1.04049 -1.08410 -3.12881 -3.09871 0.04647 -0.94293 2.20224 1.03901 -2.09900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.009706 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.088352e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 24 11 12 25 12 6 22 23 7 9 11 8 13 14 10 15 16 17 18 19 12 20 21 1.4052 0.9962 1.2502 1.4057 0.9959 1.25 1.4716 1.0267 1.0265 1.5588 1.5522 1.5561 1.5436 1.1069 1.106 1.5404 1.1059 1.107 1.1021 1.1062 1.1034 1.516 1.1074 1.1082 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 6 6 22 5 5 5 7 7 9 6 6 6 8 8 13 7 7 7 10 10 15 6 6 6 17 17 18 8 8 8 12 12 20 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 24 25 22 23 23 7 9 11 9 11 11 8 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 12 20 21 20 21 21 2 6 6 4 10 10 109.1948 109.0934 112.7139 113.3749 110.0297 109.931 108.5871 111.3905 109.5012 109.5172 107.8684 114.7506 106.2386 108.2703 109.5922 109.6415 108.1152 110.9632 110.6768 110.6108 108.6861 109.1204 106.663 110.9719 111.1594 108.5655 108.3492 109.5283 108.2167 113.099 111.2187 110.9131 108.0057 107.6855 105.5619 121.4399 112.3364 126.2207 121.7883 110.892 127.3194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 25 25 22 22 22 23 23 23 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 5 5 7 7 9 9 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 8 8 20 20 21 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 2 6 4 10 7 9 11 7 9 11 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 10 15 16 10 15 16 10 15 16 12 20 21 12 20 21 12 20 21 3 4 3 4 3 -0.3449 179.0628 0.2833 -179.5182 -170.5033 -50.7296 67.916 63.6637 -176.5626 -57.9171 -60.9644 60.2914 176.2166 179.8197 -58.9245 57.0007 61.7286 -177.0156 -61.0904 -179.1923 60.1523 -58.7695 -59.1508 -179.8062 61.272 59.9634 -60.692 -179.6138 175.7617 -4.8647 53.9407 -126.6857 -65.1633 114.2103 -178.7298 60.5193 -57.4747 61.868 -58.883 -176.877 -56.6515 -177.4024 64.6036 -178.2424 60.0162 -57.1417 -56.3219 -178.0633 64.7788 59.6304 -62.1111 -179.269 -177.4236 2.7885 -53.8941 126.318 59.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.07919999999996 AuxInfo=1/0/N:9,8,10,7,12,11,6,5,3,4,1,2/CRV:5.3,6.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s1s2s6;s3s4s10;s7;s7;s8;s8;s9;s9;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236521 0.000000 6.396114 6.982322 0.000000 5.925842 5.776290 2.237101 0.000000 3.705241 2.854373 6.665136 5.431827 0.000000 2.425926 2.491471 6.213148 5.389100 1.478086 0.000000 2.874281 3.533548 4.861650 4.408798 2.482390 1.545474 0.000000 3.442461 3.677376 3.687042 2.911348 3.050132 2.579799 1.531508 0.000000 2.904958 3.436720 7.382322 6.808622 2.454980 1.533969 2.536970 3.922385 0.000000 4.478218 5.107035 2.348999 2.466088 4.470556 3.921904 2.520928 1.532450 5.051760 0.000000 1.371232 1.207972 6.442031 5.542617 2.493848 1.557047 2.525176 3.019928 2.482918 4.385523 0.000000 5.508373 5.805427 1.380295 1.206822 5.389756 5.078258 3.851032 2.499428 6.365132 1.498444 5.335285 0.000000 3.890618 4.462012 5.085316 4.745532 2.707125 2.165364 1.110804 2.175409 2.771475 2.792362 3.483563 4.144472 0.000000 2.563870 3.916259 4.915312 4.899516 3.427536 2.169626 1.110625 2.176772 2.707502 2.716281 2.775133 4.142409 1.778055 0.000000 4.203686 3.870237 4.028976 2.706484 2.764447 2.873125 2.186329 1.111561 4.294658 2.170845 3.454722 2.693298 2.513332 3.103721 0.000000 2.953202 3.073504 3.914727 2.992396 3.373239 2.801799 2.186894 1.109483 4.208408 2.172086 2.621508 2.766090 3.102558 2.582915 1.769957 0.000000 2.604838 3.821275 7.387551 7.102315 3.421746 2.188944 2.778869 4.199589 1.098039 5.132545 2.740519 6.515932 3.119970 2.486251 4.808729 4.402687 0.000000 3.280961 3.395650 8.330155 7.587595 2.740813 2.199852 3.508492 4.763761 1.096736 6.013295 2.736432 7.252798 3.787899 3.725205 5.025795 4.909895 1.769656 0.000000 3.917595 4.389782 7.579697 7.078167 2.704670 2.179101 2.811404 4.258936 1.099596 5.240026 3.460677 6.594741 2.590148 3.076531 4.514669 4.784548 1.777497 1.762029 0.000000 4.254930 5.333582 2.480841 3.244697 5.070323 4.221709 2.802811 2.194508 5.169873 1.113250 4.507491 2.149840 3.201853 2.534021 3.106179 2.533079 5.011427 6.159318 5.439686 0.000000 5.163327 5.823228 2.722313 3.077149 4.662044 4.222992 2.739138 2.192246 5.169551 1.113832 5.011826 2.135404 2.548316 2.982042 2.576677 3.105311 5.290735 6.189862 5.122248 1.765236 0.000000 4.007488 2.797763 7.617177 6.285515 1.017340 2.085871 3.386925 3.983265 2.663642 5.446109 2.726492 6.322798 3.644795 4.222961 3.686582 4.144287 3.687462 2.520791 2.990020 6.005645 5.676224 0.000000 3.992262 2.844349 6.174677 4.690724 1.017408 2.088731 2.714221 2.724634 3.364604 4.163021 2.737676 4.833883 3.036419 3.743068 2.164931 2.958321 4.234845 3.681510 3.657834 4.897203 4.462165 1.642205 0.000000 0.995595 2.365184 6.815270 6.319136 4.466779 3.321151 3.795752 4.132105 3.796851 5.114779 1.981295 5.979120 4.846987 3.470559 4.869453 3.427539 3.467893 3.999435 4.848349 4.827601 5.912298 4.655600 4.649942 0.000000 7.180685 7.607810 0.993900 2.364376 7.377510 7.027037 5.741132 4.459754 8.264357 3.246790 7.180737 1.989035 5.978154 5.853367 4.659179 4.586550 8.308454 9.179941 8.479252 3.442568 3.617324 8.304779 6.792689 7.528459 0.000000 1.6410649 0.3988464 0.3899039 -10.03760 -10.03211 -9.95953 -9.92094 -9.90506 -9.90259 -9.89051 -1.03984 -1.03610 -0.95161 -0.94740 -0.82569 -0.74245 -0.70250 -0.65591 -0.60759 -0.58155 -0.53412 -0.52460 -0.46675 -0.45293 -0.44592 -0.44110 -0.41904 -0.41422 -0.41114 -0.39170 -0.38217 -0.36267 -0.35486 -0.34004 -0.33704 -0.33681 -0.32990 -0.31117 -0.29843 -0.29641 -0.28290 -0.27891 -0.23759 -0.23577 -0.19239 -0.04380 -0.04203 0.02991 0.03982 0.06209 0.08314 0.10233 0.11355 0.12174 0.12480 0.13136 0.13670 0.15377 0.16642 0.17424 0.17656 0.18597 0.19152 0.19788 0.20451 0.21176 0.22624 0.23672 0.24362 0.26052 0.26593 0.27941 0.28910 0.29116 0.31177 0.33136 0.35049 0.37318 0.37874 0.39085 0.39702 0.40258 0.42221 0.44257 0.44776 0.46839 0.48473 0.51169 0.51518 0.52713 0.54318 0.56062 0.58831 0.60733 0.61524 0.62648 0.64928 0.66230 0.68717 0.74432 0.75523 0.76610 0.79945 0.80654 0.81413 0.82927 0.84338 0.86404 0.87097 0.91212 0.91554 0.96409 0.97744 0.98435 1.01366 1.03390 1.04652 1.06883 1.10519 1.10940 1.14404 1.16425 1.22341 1.25359 1.27232 1.33115 1.44913 1.48575 1.54623 1.61790 1.68793 1.71993 22.38126 22.44524 22.54525 22.59384 22.64125 22.66564 22.68187 31.50858 41.45051 41.46503 41.52983 41.54206 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 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 -18.81014 -18.80350 -18.76927 -18.76817 -13.97713 -10.03760 -10.03211 -9.95953 -9.92094 -9.90506 -9.90259 -9.89051 -1.03984 -1.03610 -0.95161 -0.94740 -0.82569 -0.74245 -0.70250 -0.65591 -0.60759 -0.58155 -0.53412 -0.52460 -0.46675 -0.45293 -0.44592 -0.44110 -0.41904 -0.41422 -0.41114 -0.39170 -0.38217 -0.36267 -0.35486 -0.34004 -0.33704 -0.33681 -0.32990 -0.31117 -0.29843 -0.29641 -0.28290 -0.27891 -0.23759 -0.23577 -0.19239 -0.04380 -0.04203 0.02991 0.03982 0.06209 0.08314 0.10233 0.11355 0.12174 0.12480 0.13136 0.13670 0.15377 0.16642 0.17424 0.17656 0.18597 0.19152 0.19788 0.20451 0.21176 0.22624 0.23672 0.24362 0.26052 0.26593 0.27941 0.28910 0.29116 0.31177 0.33136 0.35049 0.37318 0.37874 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2.407060 2.481574 4.465863 3.961463 2.541099 1.540448 5.077873 0.000000 1.405222 1.250215 6.707766 5.556216 2.501475 1.556114 2.544075 3.097450 2.512574 4.485134 0.000000 5.644387 6.005342 1.405680 1.249972 5.446393 5.161257 3.906752 2.550195 6.433928 1.515969 5.477729 0.000000 3.898837 4.488245 5.097037 4.838579 2.683834 2.149460 1.106877 2.180320 2.713029 2.796924 3.478143 4.197375 0.000000 2.552127 3.949662 5.045951 4.875934 3.422193 2.175865 1.106047 2.180336 2.728481 2.755103 2.765472 4.187069 1.791599 0.000000 4.268004 3.956248 4.074157 2.792569 2.752858 2.885174 2.193482 1.105919 4.298947 2.165099 3.509710 2.760339 2.521327 3.102621 0.000000 3.058419 3.250106 4.073082 2.873375 3.415214 2.861350 2.193426 1.106960 4.282376 2.171507 2.743146 2.793306 3.103079 2.558552 1.774959 0.000000 2.656452 3.863383 7.534063 7.123905 3.422061 2.201905 2.784527 4.240147 1.102078 5.181509 2.757350 6.595699 3.072467 2.511265 4.823688 4.476341 0.000000 3.368925 3.421718 8.455357 7.625107 2.726994 2.207384 3.516437 4.801429 1.106196 6.050290 2.767989 7.336298 3.731865 3.752228 5.029129 5.004148 1.790480 0.000000 3.970846 4.412611 7.537230 7.068053 2.675026 2.171965 2.766047 4.215046 1.103412 5.175658 3.472017 6.571805 2.473620 3.072225 4.444881 4.786936 1.801409 1.790065 0.000000 4.388132 5.509218 2.602158 3.190798 5.069655 4.265410 2.806004 2.198648 5.203647 1.107374 4.623575 2.135949 3.175383 2.561119 3.097488 2.541082 5.069640 6.215102 5.381211 0.000000 5.279232 5.941488 2.641943 3.157663 4.634632 4.257574 2.778813 2.195430 5.184121 1.108232 5.097020 2.132394 2.577376 3.070933 2.547675 3.100731 5.341582 6.204331 5.044250 1.764351 0.000000 4.113551 2.892806 7.722780 6.402274 1.026735 2.094400 3.397012 4.040065 2.623020 5.481152 2.810075 6.437473 3.586759 4.229239 3.724874 4.279381 3.660472 2.457375 2.896780 6.050714 5.656543 0.000000 4.030860 2.821582 6.274006 4.780669 1.026547 2.101900 2.760350 2.769387 3.384392 4.208837 2.742587 4.939273 3.084033 3.770076 2.204432 3.017368 4.256581 3.672283 3.647479 4.944028 4.489550 1.682256 0.000000 0.996193 2.388194 7.200936 6.276093 4.466482 3.326631 3.819969 4.215613 3.850636 5.256507 1.971688 6.141392 4.854871 3.474998 4.923600 3.536195 3.523293 4.065497 4.893238 5.011363 6.050865 4.732035 4.638678 0.000000 7.438238 7.892825 0.995907 2.392997 7.389355 7.116379 5.796269 4.512688 8.336622 3.274076 7.396854 1.970692 5.979657 5.947561 4.669324 4.682908 8.426696 9.273361 8.417314 3.525700 3.548892 8.381305 6.849270 7.858404 0.000000 1.6243572 0.3867060 0.3737408 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4483 LenP2D= 15423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.35D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.065136199916 -629.189770071350 -0.124633871434 -629.303405468808 -0.113635397458 -628.407740108463 0.895665360345 -629.337824745395 -0.930084636932 -629.433296794885 -0.095472049490 -629.435838803959 -0.002542009074 -629.435989905703 -0.000151101744 -629.436001429908 -0.000011524205 -629.436004350599 -0.000002920691 -629.436103276676 -0.000098926077 -629.436103340754 -0.000000064078 -629.436103355738 -0.000000014984 -629.436103397330 -0.000000041592 -629.436103404819 -0.000000007490 -629.436103405011 -0.000000000191 -629.436103405032 -0.000000000022 -629.436103405028 0.000000000005 -629.436103405 18 6.271151967722e+02 -2.943871002503e+03 9.526621665132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03685224e-03 3.14515131e-01 9.65082629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004747207 0.006801971 0.031688799 -0.014949372 -0.050830854 -0.044597149 0.018657355 0.009938647 0.023201641 -0.008162384 -0.038894054 -0.058436550 0.002434338 0.004333377 0.006327771 -0.002907621 -0.004603353 -0.005992096 -0.000938918 0.006708075 0.005184422 -0.001687013 -0.001259359 -0.005801211 -0.003326229 0.008773127 0.004289537 -0.009990811 0.003835442 0.002872685 0.011366408 0.041188992 0.020604678 0.008438265 0.028867200 0.042588958 -0.001701495 -0.002543892 -0.001536125 -0.000322623 -0.001995499 -0.002432450 0.001111427 0.000880986 0.003177493 0.000638704 0.001397763 0.001140694 0.001030166 -0.001316167 0.003046884 -0.004817445 -0.003984516 -0.002664811 0.002918499 0.002029222 -0.002806365 0.001896505 -0.001553686 -0.005270123 0.000300146 -0.003538013 -0.001242474 -0.010408724 -0.000042916 -0.002068767 0.008797384 -0.003399485 -0.003760223 -0.000506202 0.000258515 -0.004102368 -0.002617567 -0.001051521 -0.003412852 0.058436550 0.015364110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.446594863017 -629.446645426493 -0.000050563476 -629.446645757127 -0.000000330634 -629.446645721700 0.000000035427 -629.446645865719 -0.000000144019 -629.446645873915 -0.000000008196 -629.446645873983 -0.000000000068 -629.446645874014 -0.000000000031 -629.446645874014 0.000000000000 -629.446645874 9 6.265598644134e+02 -2.924607215658e+03 9.434152843117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -18.815127 -18.812842 -18.772188 -18.771183 -13.979599 -10.041921 -10.035452 -9.963177 -9.922832 -9.905083 -9.903265 -9.896280 -1.020330 -1.019097 -0.940279 -0.939359 -0.823517 -0.737929 -0.698866 -0.652906 -0.605083 -0.577681 -0.530558 -0.520394 -0.460806 -0.452267 -0.445326 -0.436648 -0.420977 -0.412980 -0.404430 -0.389024 -0.378200 -0.363638 -0.353536 -0.343037 -0.340198 -0.336144 -0.330458 -0.308646 -0.299618 -0.297716 -0.280847 -0.279124 -0.237170 -0.235173 -0.192396 -0.056559 -0.054222 0.029261 0.035295 0.059717 0.082413 0.100804 0.110686 0.117190 0.124366 0.126144 0.135803 0.145962 0.154667 0.164317 0.170571 0.177933 0.183973 0.194872 0.196252 0.210447 0.224198 0.236151 0.237742 0.255970 0.265778 0.271505 0.280991 0.284825 0.309108 0.327987 0.346844 0.365347 0.369648 0.386126 0.391016 0.399097 0.416407 0.439359 0.447458 0.461802 0.474020 0.484677 0.493943 0.517837 0.529505 0.543349 0.581404 0.593128 0.601908 0.620598 0.645955 0.655413 0.687061 0.736978 0.749389 0.765597 0.787519 0.804023 0.809411 0.823641 0.836742 0.866140 0.874754 0.908006 0.915152 0.957945 0.973731 0.976212 1.009364 1.030253 1.049591 1.065738 1.097118 1.102547 1.137025 1.162566 1.211104 1.247673 1.265650 1.327501 1.442518 1.481143 1.561154 1.609327 1.677370 1.708922 22.369342 22.431692 22.543733 22.593745 22.633356 22.661118 22.676474 31.502984 41.446862 41.458200 41.518566 41.532545 29.116148 29.116191 29.117041 29.117206 22.048538 15.957838 15.956467 15.960296 15.955826 15.957607 15.956764 15.955842 2.507741 2.511089 2.853310 2.857994 1.722673 1.455038 1.588472 1.487916 1.679922 1.703163 1.728386 1.547120 1.344099 1.319914 1.346464 1.301343 2.336127 2.228457 1.461563 1.504116 1.505737 1.577776 1.629017 1.776920 1.486102 1.426893 1.704137 1.425054 1.303467 1.393004 2.389035 2.384354 2.432304 2.407503 1.737960 2.311724 2.270397 1.512812 1.562587 1.316935 1.157152 1.123651 1.350821 1.689742 1.602298 1.351605 1.474483 1.536721 2.354761 1.283140 1.486728 1.301006 1.526005 1.382027 1.478740 1.390184 1.600998 1.479410 1.525884 1.914091 1.501210 1.316148 1.709525 1.641405 1.421485 1.761885 1.890691 1.441159 2.348327 2.112682 1.838479 1.896934 1.852702 2.347154 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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 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 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 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 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 1.13237 0.85937 0.95302 0.88992 1.25958 1.12258 1.06107 0.51095 0.34504 0.29050 1.13254 0.85915 0.97824 0.84533 1.01453 1.13418 1.22551 0.36321 0.27801 0.39265 1.13238 0.85936 0.95488 0.89085 0.99100 1.22028 1.23039 0.20887 0.45644 0.47280 1.13255 0.85916 0.97829 0.85318 1.30521 1.03661 1.03187 0.45334 0.27523 0.30326 1.15933 0.83107 0.83212 0.80766 0.97378 1.19292 0.90737 0.18526 0.51713 0.18072 1.17443 0.81396 0.73431 0.50868 0.89674 0.84359 0.79989 0.05961 0.00529 -0.04362 1.17430 0.81415 0.72374 0.64549 0.83862 0.89837 0.92185 0.02488 0.16643 0.16240 1.17425 0.81424 0.72104 0.63579 0.84537 0.90584 0.91840 0.05361 0.15535 0.17273 1.17425 0.81425 0.72578 0.71065 0.88289 0.89613 0.93009 0.17157 0.19171 0.22841 1.17423 0.81418 0.72614 0.64245 0.85635 0.90913 0.92423 0.06488 0.17726 0.19863 1.17476 0.81375 0.81122 0.28679 0.70358 0.91947 0.77495 0.19495 0.11701 0.10711 1.17472 0.81392 0.81051 0.24761 0.84613 0.80090 0.76221 0.09872 0.13337 0.14139 0.51089 0.27204 0.51127 0.28165 0.51276 0.26791 0.51288 0.25487 0.50873 0.25473 0.51022 0.27433 0.50759 0.25179 0.50582 0.23925 0.50535 0.23883 0.50115 0.22348 0.50092 0.22231 0.47259 0.14834 0.47316 0.15010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.424408 -0.223360 -0.417260 -0.228694 -0.587357 0.207120 -0.370209 -0.396615 -0.725720 -0.487476 0.096411 0.170519 0.217075 0.207075 0.219328 0.232250 0.236535 0.215447 0.240622 0.254933 0.255824 0.275370 0.276775 0.379072 0.376744 0.00000 -3.34868954e-02 5.06108604e-01 8.19250702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0851 1.2864 2.0823 2.4491 -64.1228 -76.3693 -72.2021 -0.4537 -0.6981 -5.6272 6.7753 -5.4712 -1.3041 -0.4537 -0.6981 -5.6272 60.6903 -7.1900 -2.3957 2.1182 -0.3157 3.3929 -10.7161 -16.5609 20.9120 -1.3412 -2294.2105 -516.4792 -367.3148 -94.1145 8.2953 -4.5159 -31.1081 20.1990 -3.9839 -619.0283 -551.4003 -142.9650 -71.2400 -32.6718 30.8232 0 -629.4466459 5.864E-9 2.772E-5 5.0372483,-4.0677149,-0.9695335,-0.3373165,-0.5190176,-4.1836841 C01 [X(C7H13N1O4)] -0.0334869 0.5061086 0.8192507 @ 0.000014536 0.000019769 0.000075024 0.000005105 0.000048499 0.000027292 0.000013232 0.000003105 0.000002384 -0.000016700 -0.000012339 -0.000002836 -0.000018610 -0.000057710 0.000020312 0.000097709 0.000075126 -0.000039326 -0.000061762 -0.000007654 -0.000011395 0.000023193 0.000000449 0.000011931 -0.000022992 -0.000012822 0.000005062 -0.000030020 0.000000653 -0.000013198 -0.000050951 -0.000102376 -0.000073469 0.000023880 -0.000009522 -0.000002607 0.000004669 0.000001630 -0.000002630 0.000008095 0.000006302 -0.000001378 -0.000002577 0.000002648 -0.000002715 -0.000002280 -0.000001684 0.000005950 0.000004947 0.000008314 0.000001572 -0.000001151 -0.000001282 -0.000003105 0.000003386 0.000010297 -0.000005374 0.000002278 -0.000002863 -0.000002244 0.000002133 -0.000006166 -0.000004153 0.000008384 0.000014465 0.000003676 -0.000000068 0.000015518 0.000005179 -0.000002757 0.000009253 0.000003440 -0.000001680 -0.000001611 0.000002608 162.07919999999996 AuxInfo=1/0/N:9,8,10,7,12,11,6,5,3,4,1,2/CRV:5.3,6.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s1s2s6;s3s4s10;s7;s7;s8;s8;s9;s9;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000275792 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:9,8,10,7,12,11,6,5,3,4,1,2/CRV:5.3,6.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s1s2s6;s3s4s10;s7;s7;s8;s8;s9;s9;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21397.inp" -scrdir="/scratch/" chk=000275792-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 000275792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000241 0.000050 0.035569 0.011689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.522858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.1853967351 146 340 146 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:9,8,10,7,12,11,6,5,3,4,1,2/CRV:5.3,6.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s1s2s6;s3s4s10;s7;s7;s8;s8;s9;s9;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317419 0.000000 6.705250 7.320457 0.000000 5.901077 5.825337 2.321538 0.000000 3.744269 2.856314 6.711552 5.485059 0.000000 2.461344 2.506728 6.341090 5.418498 1.471567 0.000000 2.901217 3.588128 4.948040 4.435240 2.481827 1.558845 0.000000 3.524790 3.794095 3.784581 2.909599 3.053352 2.612969 1.543617 0.000000 2.974112 3.478647 7.482724 6.844017 2.455799 1.552193 2.540625 3.952752 0.000000 4.592276 5.254578 2.407059 2.481574 4.465863 3.961463 2.541100 1.540449 5.077874 0.000000 1.405223 1.250215 6.707766 5.556216 2.501474 1.556114 2.544076 3.097450 2.512574 4.485135 0.000000 5.644387 6.005343 1.405680 1.249973 5.446393 5.161256 3.906751 2.550195 6.433928 1.515968 5.477730 0.000000 3.898837 4.488245 5.097037 4.838580 2.683834 2.149459 1.106876 2.180320 2.713029 2.796925 3.478144 4.197375 0.000000 2.552127 3.949662 5.045951 4.875934 3.422192 2.175864 1.106047 2.180336 2.728480 2.755104 2.765472 4.187069 1.791599 0.000000 4.268003 3.956248 4.074157 2.792570 2.752858 2.885174 2.193482 1.105919 4.298948 2.165099 3.509710 2.760339 2.521327 3.102621 0.000000 3.058419 3.250107 4.073082 2.873376 3.415215 2.861350 2.193427 1.106961 4.282377 2.171507 2.743147 2.793306 3.103079 2.558552 1.774959 0.000000 2.656452 3.863383 7.534063 7.123905 3.422060 2.201905 2.784527 4.240147 1.102077 5.181510 2.757351 6.595699 3.072467 2.511265 4.823688 4.476341 0.000000 3.368925 3.421718 8.455357 7.625108 2.726993 2.207385 3.516438 4.801428 1.106197 6.050291 2.767990 7.336298 3.731865 3.752227 5.029129 5.004149 1.790480 0.000000 3.970847 4.412612 7.537230 7.068055 2.675026 2.171966 2.766047 4.215046 1.103412 5.175659 3.472018 6.571806 2.473620 3.072225 4.444882 4.786937 1.801409 1.790065 0.000000 4.388131 5.509218 2.602158 3.190798 5.069655 4.265409 2.806003 2.198648 5.203647 1.107374 4.623575 2.135949 3.175383 2.561119 3.097487 2.541082 5.069640 6.215102 5.381211 0.000000 5.279232 5.941489 2.641943 3.157663 4.634632 4.257574 2.778812 2.195430 5.184122 1.108232 5.097020 2.132394 2.577377 3.070933 2.547675 3.100731 5.341582 6.204331 5.044250 1.764351 0.000000 4.113551 2.892806 7.722779 6.402275 1.026736 2.094401 3.397013 4.040065 2.623021 5.481152 2.810075 6.437473 3.586760 4.229239 3.724874 4.279382 3.660472 2.457376 2.896781 6.050714 5.656544 0.000000 4.030860 2.821582 6.274006 4.780669 1.026547 2.101900 2.760350 2.769387 3.384392 4.208837 2.742586 4.939273 3.084033 3.770076 2.204432 3.017369 4.256581 3.672284 3.647480 4.944027 4.489550 1.682255 0.000000 0.996194 2.388195 7.200937 6.276094 4.466482 3.326632 3.819970 4.215614 3.850636 5.256508 1.971689 6.141393 4.854871 3.474998 4.923600 3.536195 3.523294 4.065497 4.893239 5.011363 6.050866 4.732036 4.638678 0.000000 7.438238 7.892826 0.995908 2.392997 7.389356 7.116379 5.796269 4.512689 8.336622 3.274076 7.396855 1.970692 5.979658 5.947561 4.669324 4.682908 8.426696 9.273362 8.417315 3.525700 3.548892 8.381306 6.849271 7.858404 0.000000 C7H13NO4 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 0 162.07919999999996 AuxInfo=1/0/N:9,8,10,7,12,11,6,5,3,4,1,2/CRV:5.3,6.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s1s2s6;s3s4s10;s7;s7;s8;s8;s9;s9;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6243571 0.3867060 0.3737408 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= 4851 NPrTT= 24601 LenC2= 4483 LenP2D= 15423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.35D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.070947484935 -629.187642852779 -0.116695367844 -629.260259231770 -0.072616378991 -628.557063142062 0.703196089707 -629.389186434187 -0.832123292125 -629.433817563077 -0.044631128890 -629.446100547207 -0.012282984130 -629.446587280194 -0.000486732987 -629.446598795366 -0.000011515172 -629.446603479911 -0.000004684545 -629.446618357252 -0.000014877341 -629.446618322439 0.000000034813 -629.446618472836 -0.000000150396 -629.446618493276 -0.000000020441 -629.446618514989 -0.000000021713 -629.446618515346 -0.000000000357 -629.446618515359 -0.000000000013 -629.446618515365 -0.000000000006 -629.446618515 18 6.265599066755e+02 -2.924607291657e+03 9.434153697314e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.05D+02 3.71D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 1.93D+01 9.22D-01. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 8.59D-02 6.11D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 4.28D-05 8.63D-04. 41 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 4.49D-09 8.24D-06. 4 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 3.47D-13 6.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.496 0.762 87.767 -2.790 5.631 88.280 140.907 -7.579 154.717 -12.392 28.699 172.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT877.400S 2018-03-20T01:25:48.000+01:00 -18.81512 -18.81284 -18.77218 -18.77118 -13.97960 -10.04192 -10.03545 -9.96318 -9.92283 -9.90508 -9.90327 -9.89628 -1.02032 -1.01909 -0.94027 -0.93936 -0.82352 -0.73793 -0.69887 -0.65291 -0.60508 -0.57768 -0.53056 -0.52039 -0.46080 -0.45227 -0.44533 -0.43665 -0.42097 -0.41298 -0.40443 -0.38902 -0.37820 -0.36364 -0.35353 -0.34304 -0.34020 -0.33614 -0.33046 -0.30865 -0.29962 -0.29772 -0.28084 -0.27912 -0.23717 -0.23517 -0.19240 -0.05655 -0.05422 0.02926 0.03530 0.05972 0.08242 0.10080 0.11069 0.11718 0.12436 0.12615 0.13580 0.14596 0.15467 0.16432 0.17058 0.17793 0.18397 0.19487 0.19626 0.21044 0.22420 0.23615 0.23774 0.25597 0.26578 0.27152 0.28099 0.28482 0.30910 0.32799 0.34685 0.36534 0.36965 0.38612 0.39103 0.39911 0.41640 0.43936 0.44746 0.46180 0.47402 0.48467 0.49395 0.51783 0.52950 0.54335 0.58141 0.59313 0.60192 0.62060 0.64596 0.65542 0.68707 0.73699 0.74938 0.76561 0.78752 0.80405 0.80941 0.82364 0.83675 0.86614 0.87475 0.90800 0.91515 0.95795 0.97373 0.97621 1.00937 1.03026 1.04960 1.06574 1.09712 1.10255 1.13703 1.16256 1.21111 1.24767 1.26564 1.32751 1.44252 1.48114 1.56116 1.60932 1.67736 1.70893 22.36934 22.43170 22.54373 22.59374 22.63335 22.66112 22.67647 31.50298 41.44687 41.45821 41.51857 41.53255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.424413 -0.223377 -0.417265 -0.228708 -0.587372 0.207100 -0.370301 -0.396474 -0.725773 -0.487454 0.096476 0.170537 0.217073 0.207100 0.219297 0.232209 0.236543 0.215457 0.240630 0.254923 0.255811 0.275378 0.276782 0.379079 0.376743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.045335 -0.223377 -0.040522 -0.228708 -0.035212 0.207100 0.053871 0.055033 -0.033143 0.023280 0.096476 0.170537 0.00000 -3.64835231e-02 -4.39682466e-01 -8.56628229e-01 1.06495759e+02 7.61666303e-01 8.77669161e+01 -2.79031316e+00 5.63111541e+00 8.82797464e+01 -15.9156 -7.1159 -0.0007 0.0004 0.0005 3.8620 11.9058 29.5719 41.9606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6047 29.4374 41.9383 72.2178 83.1796 102.9029 179.2815 207.0801 223.3903 241.5218 250.8754 287.1275 352.4570 358.0029 410.6177 482.0891 494.8475 502.0752 556.5694 591.8716 602.0911 640.4719 686.2203 707.0239 727.6373 745.1998 832.6794 861.6979 901.6449 954.5060 1006.2022 1020.4693 1023.4635 1049.7765 1074.8983 1083.8303 1122.9912 1172.5819 1219.1831 1240.9560 1261.9251 1284.0408 1285.7944 1294.8526 1308.3050 1349.1512 1373.8914 1384.4382 1436.2447 1446.8543 1468.9014 1473.5115 1478.1925 1643.4315 1656.3453 1669.6964 2987.0873 2988.3522 2991.9697 3000.3479 3031.3325 3049.8425 3073.0625 3084.0078 3115.1432 3442.9026 3499.4705 3511.7687 3558.4612 10.7970 9.9995 5.2435 2.0123 3.7355 3.0319 2.0677 2.4785 1.6216 1.7661 1.9792 2.4787 3.6004 3.6218 3.1068 3.2959 3.1130 1.9007 3.6596 4.3928 1.2859 1.3137 3.2707 1.5340 4.4896 1.2933 2.1997 2.3526 2.3663 2.0201 1.5500 2.9011 3.1877 1.7503 2.4329 2.6301 1.4962 1.7874 1.8249 1.6397 1.5830 1.6306 1.4673 1.8403 1.2329 1.6482 1.6530 1.2804 1.0873 1.0760 1.0599 1.0926 1.0518 4.0551 1.2910 8.1291 1.0592 1.0389 1.0598 1.0588 1.0975 1.1015 1.1039 1.0979 1.1007 1.0458 1.0641 1.0639 1.0954 0.0009 0.0051 0.0054 0.0062 0.0152 0.0189 0.0392 0.0626 0.0477 0.0607 0.0734 0.1204 0.2635 0.2735 0.3086 0.4513 0.4491 0.2823 0.6679 0.9067 0.2747 0.3175 0.9074 0.4518 1.4005 0.4231 0.8986 1.0292 1.1334 1.0844 0.9246 1.7800 1.9673 1.1365 1.6562 1.8203 1.1117 1.4480 1.5982 1.4877 1.4853 1.5840 1.4293 1.8179 1.2434 1.7676 1.8383 1.4459 1.3215 1.3271 1.3474 1.3977 1.3541 6.4529 2.0868 13.3527 5.5685 5.4661 5.5895 5.6156 5.9417 6.0368 6.1421 6.1522 6.2931 7.3036 7.6777 7.7307 8.1727 0.7951 3.3872 0.0344 0.3282 1.2656 0.5746 29.1939 4.0786 26.1696 6.8326 2.9413 8.9376 24.6003 7.4684 6.0221 36.1639 26.2334 31.6472 2.7667 13.4720 115.8348 124.3032 30.6775 145.1832 25.5888 75.0378 2.6081 1.4984 1.5746 8.5366 32.6277 193.8773 222.5070 5.7719 6.9958 68.6516 4.5320 18.5568 9.3326 1.4062 5.1143 5.5259 3.8456 46.7133 2.1961 16.0667 34.2124 5.3615 20.5091 8.2105 8.8545 13.8432 11.7449 90.7672 136.4852 244.5264 8.6995 16.4736 3.6312 45.8036 0.2876 0.9009 47.3920 26.9513 16.4884 0.8066 11.2540 19.8609 0.7522 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.11 -0.09 -0.03 0.05 -0.15 -0.06 0.32 -0.31 0.09 -0.43 0.42 0.02 0.13 0.04 0.00 0.03 0.03 0.00 0.00 0.05 0.00 0.03 0.00 0.00 -0.03 0.11 -0.01 0.06 -0.05 -0.02 -0.01 -0.08 0.01 -0.05 0.05 0.01 0.01 0.11 -0.01 -0.06 0.04 0.05 0.04 0.00 -0.03 0.02 0.00 -0.01 -0.10 0.10 0.01 -0.01 0.10 0.02 0.00 0.18 0.01 0.16 -0.04 -0.05 0.03 -0.14 0.03 0.20 0.05 0.06 0.14 -0.01 -0.04 -0.13 -0.16 -0.04 0.20 -0.21 0.50 0.12 0.08 -0.53 -0.12 -0.05 -0.01 -0.01 -0.11 0.05 0.00 -0.07 -0.05 0.02 0.04 0.01 0.01 0.04 0.01 -0.04 0.09 0.02 -0.01 0.03 -0.01 0.05 0.01 0.00 -0.04 0.01 -0.03 0.00 0.02 0.01 -0.01 -0.06 -0.01 -0.02 0.15 0.02 -0.10 0.09 0.06 0.05 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