Gaussian 09 GINC-KIMIK2033 CBGUSER 000014504 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:6,7,5,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:;s2;s2;s3;s2;s4s5;s1s3;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27921.inp" -scrdir="/scratch/" chk=000014504.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 3 4 6 5 8 7 9 7 10 11 12 13 14 15 1.247 1.3704 1.3705 1.4465 1.3775 1.4312 1.3773 1.0818 1.4168 1.0815 1.0931 1.093 1.0929 1.0809 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 7 3 3 7 2 2 2 11 11 12 4 4 5 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 4 6 6 5 8 8 7 9 9 7 10 10 11 12 13 12 13 13 5 14 14 3 15 15 109.58 125.8445 124.5755 107.8353 124.6147 127.5499 107.8368 121.3769 130.7863 107.37 126.0908 126.5391 109.5367 108.5051 108.5163 109.6262 109.6225 111.0047 107.3778 125.6391 126.983 123.9868 118.5413 117.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 9 9 3 3 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 5 8 5 8 7 9 7 9 11 12 13 11 12 13 7 10 7 10 1 15 1 15 5 14 5 14 4 14 4 14 -0.0343 -179.9773 -179.9697 0.0873 0.0471 -179.9797 179.9836 -0.0433 179.9422 -60.4147 60.2969 0.0161 119.6591 -119.6293 0.0083 -179.9753 179.9491 -0.0345 179.9042 -0.0661 -0.0273 -179.9976 -0.0409 179.9777 179.9894 0.008 0.0202 -179.9987 -179.9963 -0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1912 LenP2D= 7303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01076 0.01631 0.01676 0.01989 0.02069 0.02097 0.02189 0.02230 0.02270 0.07268 0.07396 0.07688 0.11980 0.15645 0.16000 0.16000 0.16032 0.16087 0.16584 0.20080 0.22283 0.22929 0.24968 0.27361 0.33298 0.34337 0.34475 0.34496 0.35744 0.35830 0.35911 0.37719 0.39682 0.41487 0.43241 0.47278 0.50383 0.52108 0.83808 RFO step: Lambda=-5.53211880D-08. 1 2 0.00024217 0.00000006 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.39644 2.67417 2.61740 2.77930 2.67911 2.74759 2.66769 2.05836 2.68734 2.05686 2.08135 2.08603 2.08602 2.05687 2.11726 1.89784 2.20310 2.18225 1.87218 2.15425 2.25675 1.90001 2.11383 2.26935 1.88328 2.16271 2.23720 1.89965 1.93897 1.93893 1.89205 1.89204 1.90104 1.87147 2.19059 2.22113 2.17210 2.09261 2.01847 -0.00008 3.14155 -3.14150 0.00013 0.00026 -3.14154 -3.14150 -0.00012 3.14135 -1.05982 1.05937 -0.00004 2.08197 -2.08203 -0.00013 -3.14157 3.14142 -0.00002 3.14154 0.00005 0.00000 -3.14149 -0.00034 3.14142 3.14149 0.00006 0.00029 -3.14147 -3.14146 -0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00006 -0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00009 -0.00007 0.00008 -0.00008 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00006 -0.00001 -0.00008 -0.00008 0.00004 0.00002 0.00021 0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00004 0.00003 0.00009 -0.00016 0.00008 0.00011 0.00020 -0.00031 -0.00003 0.00020 -0.00017 -0.00003 -0.00006 0.00000 0.00002 0.00002 0.00005 -0.00010 0.00002 0.00008 0.00005 0.00005 -0.00010 0.00014 0.00018 -0.00006 -0.00002 -0.00061 -0.00010 -0.00041 0.00009 0.00015 0.00011 0.00014 -0.00008 -0.00011 -0.00009 0.00038 0.00000 0.00033 -0.00004 -0.00001 0.00002 0.00004 0.00007 0.00083 0.00039 0.00027 -0.00017 -0.00074 -0.00029 -0.00034 0.00011 0.00000 0.00010 -0.00009 0.00001 -0.00008 -0.00010 0.00006 0.00001 0.00022 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00010 0.00006 0.00003 0.00009 -0.00020 0.00012 0.00014 0.00022 -0.00036 -0.00002 0.00017 -0.00015 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00012 0.00001 0.00010 0.00010 -0.00002 -0.00008 0.00014 0.00017 -0.00006 -0.00002 -0.00059 -0.00010 -0.00040 0.00009 0.00015 0.00010 0.00016 -0.00008 -0.00013 -0.00007 0.00036 0.00000 0.00032 -0.00004 0.00007 -0.00005 0.00012 -0.00001 0.00081 0.00038 0.00026 -0.00017 -0.00071 -0.00028 -0.00033 0.00011 2.39644 2.67427 2.61731 2.77931 2.67903 2.74749 2.66775 2.05838 2.68756 2.05686 2.08137 2.08601 2.08601 2.05686 2.11727 1.89774 2.20316 2.18228 1.87227 2.15405 2.25686 1.90015 2.11405 2.26899 1.88326 2.16288 2.23705 1.89963 1.93895 1.93897 1.89203 1.89203 1.90107 1.87135 2.19060 2.22123 2.17220 2.09259 2.01840 0.00006 -3.14146 -3.14156 0.00011 -0.00033 3.14154 3.14129 -0.00002 3.14150 -1.05972 1.05952 -0.00012 2.08184 -2.08210 0.00023 -3.14157 -3.14145 -0.00006 -3.14157 0.00000 0.00012 -3.14150 0.00046 -3.14139 -3.14144 -0.00010 -0.00042 3.14143 3.14139 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000019 0.001053 0.000242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.346207e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 3 4 6 5 8 7 9 7 10 11 12 13 14 15 1.2681 1.4151 1.3851 1.4707 1.4177 1.454 1.4117 1.0892 1.4221 1.0884 1.1014 1.1039 1.1039 1.0884 1.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 3 3 4 2 2 5 2 2 7 3 3 7 2 2 2 11 11 12 4 4 5 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 4 6 6 5 8 8 7 9 9 7 10 10 11 12 13 12 13 13 5 14 14 3 15 15 108.7381 126.2284 125.0335 107.2682 123.4296 129.3022 108.8623 121.1133 130.0243 107.904 123.9139 128.1821 108.8422 111.0948 111.0928 108.4062 108.406 108.9214 107.2273 125.5113 127.2613 124.4522 119.8978 115.65 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 9 9 3 3 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 5 8 5 8 7 9 7 9 11 12 13 11 12 13 7 10 7 10 1 15 1 15 5 14 5 14 4 14 4 -0.0045 -180.0022 -179.9948 0.0076 0.0151 180.0029 180.0055 -0.0067 179.9862 -60.7235 60.6973 -0.0025 119.2878 -119.2914 -0.0077 -179.9989 -180.0102 -0.0014 -180.0028 0.003 0.0001 -179.9941 -0.0197 -180.01 -180.006 0.0037 0.0167 180.0068 180.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:6,7,5,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:;s2;s2;s3;s2;s4s5;s1s3;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.622405 0.000000 2.366100 1.370355 0.000000 4.599714 1.370478 2.239382 0.000000 2.968340 2.220749 1.377509 2.251629 0.000000 4.277303 1.446523 2.508358 2.494126 3.624316 0.000000 4.319088 2.220703 2.251681 1.377303 1.416776 3.617975 0.000000 1.246954 2.480800 1.431193 3.616612 2.519701 3.030421 3.650732 0.000000 5.625949 2.142975 3.260555 1.081794 3.316586 2.767574 2.239162 4.575927 0.000000 2.879828 3.266727 2.195992 3.298201 1.081514 4.627090 2.236394 2.898587 4.339750 0.000000 5.334752 2.084406 3.379267 2.591658 4.282935 1.093073 3.920111 4.091443 2.407874 5.344610 0.000000 4.205069 2.071364 2.812450 3.180540 4.012438 1.092953 4.182555 3.014260 3.501554 4.932785 1.786588 0.000000 4.205192 2.071494 2.811887 3.180492 4.011989 1.092937 4.182467 3.013965 3.501700 4.932295 1.786534 1.801500 0.000000 5.208124 3.264334 3.299442 2.190974 2.240149 4.614219 1.080942 4.663023 2.714466 2.710956 4.778594 5.192826 5.192809 0.000000 2.020874 2.722321 2.172428 4.047008 3.465606 2.698367 4.402939 1.102449 4.855449 3.972855 3.788507 2.503923 2.503627 5.465553 0.000000 3.4594054 1.9449675 1.2551108 -9.93036 -9.89890 -9.89855 -0.94970 -0.93581 -0.76018 -0.70092 -0.64763 -0.58236 -0.54263 -0.50277 -0.47464 -0.44439 -0.42829 -0.39840 -0.38833 -0.36590 -0.35846 -0.34840 -0.34481 -0.32667 -0.22509 -0.21047 -0.19473 -0.08287 0.01051 0.06287 0.07019 0.07251 0.10730 0.11384 0.13089 0.13783 0.14781 0.14907 0.17276 0.20054 0.20597 0.22730 0.23324 0.26520 0.28501 0.30194 0.31078 0.31735 0.32747 0.35043 0.36224 0.36636 0.38969 0.39744 0.40283 0.43060 0.44111 0.47338 0.48516 0.52230 0.56084 0.62554 0.62916 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1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13252 0.85918 0.97679 0.85612 1.15586 1.26187 0.95439 0.28414 0.37294 0.35099 1.15913 0.83104 0.83284 0.66496 0.99973 0.99118 1.12555 0.07096 0.04081 0.40213 1.17424 0.81415 0.76394 0.25557 0.86988 0.89912 0.88187 -0.14051 -0.08958 0.23079 1.17435 0.81423 0.76450 0.43169 0.88565 0.89932 0.83014 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0.000000 2.410055 1.415108 0.000000 4.682717 1.385067 2.276012 0.000000 3.069806 2.281132 1.417727 2.281287 0.000000 4.353553 1.470741 2.574040 2.533827 3.710886 0.000000 4.418231 2.274976 2.296054 1.411682 1.422081 3.696691 0.000000 1.268142 2.526570 1.453963 3.668412 2.595242 3.085448 3.721216 0.000000 5.715253 2.159633 3.307111 1.089240 3.350293 2.805389 2.270917 4.635186 0.000000 2.964122 3.325906 2.217341 3.342520 1.088441 4.709719 2.262888 2.954314 4.389312 0.000000 5.417607 2.102970 3.443816 2.623162 4.358719 1.101401 3.988790 4.151713 2.437355 5.421825 0.000000 4.314773 2.133137 2.920201 3.253007 4.147552 1.103879 4.302120 3.105921 3.561686 5.063676 1.788693 0.000000 4.314499 2.133110 2.920008 3.253002 4.147397 1.103876 4.302152 3.105656 3.561759 5.063485 1.788689 1.796487 0.000000 5.323976 3.321750 3.353009 2.227690 2.254182 4.694252 1.088447 4.745688 2.744916 2.753937 4.845776 5.313847 5.313938 0.000000 2.068799 2.723928 2.186238 4.062340 3.533837 2.697165 4.453811 1.120404 4.873809 4.034948 3.796558 2.531852 2.531653 5.527733 0.000000 3.3019296 1.8753845 1.2053403 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1911 LenP2D= 7266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.61D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.152632173845 -362.089363665908 0.063268507937 -362.265709243302 -0.176345577394 -362.272632360655 -0.006923117353 -362.310804764524 -0.038172403869 -362.314903272331 -0.004098507806 -362.315117710699 -0.000214438368 -362.315142667474 -0.000024956775 -362.315146307509 -0.000003640035 -362.315190930669 -0.000044623160 -362.315190894217 0.000000036452 -362.315190995714 -0.000000101497 -362.315191023390 -0.000000027675 -362.315191034172 -0.000000010782 -362.315191034948 -0.000000000776 -362.315191034962 -0.000000000014 -362.315191034966 -0.000000000005 -362.315191035 17 3.611760910221e+02 -1.543638800842e+03 4.707392163320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937671. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74176407e+00 -1.16229861e+00 4.86614365e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025301267 0.018072281 0.000014045 -0.020168682 -0.018062835 0.000111999 0.020343557 -0.006142249 -0.000042870 -0.013068747 -0.015039901 -0.000084212 -0.008555547 0.034960440 -0.000023022 0.002650488 -0.001905659 -0.000026088 0.000198526 0.029073287 0.000059647 -0.003090873 -0.012882988 -0.000034688 -0.004397077 -0.001705396 -0.000006503 0.004487806 0.001874373 0.000001828 -0.003848885 -0.002666703 -0.000004605 0.002523858 -0.009062521 -0.003583670 0.002531731 -0.009046521 0.003598185 -0.002655309 0.004578569 0.000004277 -0.002252114 -0.012044176 0.000015676 0.034960440 0.010876911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.322421256150 -362.322495895374 -0.000074639224 -362.322492389476 0.000003505898 -362.322497421327 -0.000005031851 -362.322497492191 -0.000000070864 -362.322497658535 -0.000000166344 -362.322497663672 -0.000000005136 -362.322497663848 -0.000000000177 -362.322497663884 -0.000000000035 -362.322497663894 -0.000000000010 -362.322497664 10 3.605900334040e+02 -1.530130726019e+03 4.643657042212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936687. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -18.745691 -14.072533 -9.977221 -9.958334 -9.946805 -9.938950 -9.907757 -9.907285 -0.935786 -0.920106 -0.750570 -0.691283 -0.647980 -0.578634 -0.535713 -0.503275 -0.469033 -0.434411 -0.426342 -0.396487 -0.387918 -0.359153 -0.357120 -0.351103 -0.343030 -0.320849 -0.227905 -0.207343 -0.195106 -0.086984 0.001537 0.051347 0.062133 0.068333 0.102320 0.106917 0.126695 0.131409 0.144172 0.145798 0.164056 0.194653 0.201350 0.221128 0.226652 0.257468 0.285433 0.287563 0.300280 0.309668 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1.49332 0.00017 0.23337 -1.36354 -0.00054 0.19115 0.18759 0.88447 -0.00037 -0.96624 0.23681 0.00137 -1.18214 -0.00051 0.33433 -0.51834 1.86552 -0.67933 -0.19359 -0.22329 0.00105 0.66522 0.00480 1.70111 -0.07193 -0.24190 -0.63905 0.53666 -1.12925 -1.36901 0.22537 1.26498 0.00066 0.17441 0.82150 0.84678 -0.42713 -3.14544 -0.43977 -0.01674 -1.29405 -0.13241 0.00428 -0.07507 -0.10959 0.02206 0.03589 -0.06867 -0.10232 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13257 0.85914 0.97888 0.86440 1.13838 1.25806 0.95796 0.28775 0.38298 0.35795 1.15921 0.83105 0.83089 0.69900 0.98656 0.97471 1.11570 0.09097 0.06041 0.40527 1.17435 0.81420 0.76274 0.30741 0.84911 0.87246 0.87210 -0.14323 -0.08893 0.24231 1.17440 0.81428 0.76537 0.44537 0.87798 0.88673 0.81971 0.11067 0.06841 0.24980 1.17438 0.81419 0.75608 0.53059 0.91549 0.92610 0.77076 0.08466 0.13412 0.23258 1.17423 0.81442 0.73531 0.71065 0.97115 0.76073 0.96659 0.21977 0.07378 0.21027 1.17436 0.81428 0.75227 0.49835 0.90812 0.91387 0.80559 0.03363 0.09885 0.26577 1.17456 0.81407 0.78644 0.46141 0.88105 0.94037 0.69118 0.08947 0.15524 0.19484 0.51254 0.23435 0.50970 0.21263 0.51068 0.25732 0.50956 0.24079 0.50956 0.24079 0.51196 0.23735 0.51546 0.32067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.218056 -0.153759 0.337477 -0.212713 -0.338941 -0.636903 -0.265087 -0.188645 0.253103 0.277671 0.231998 0.249651 0.249648 0.250686 0.163868 0.00000 -1.82936422e+00 -1.15899934e+00 -1.91630310e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6498 -2.9459 -0.0005 5.5044 -54.8918 -38.1301 -49.5532 -0.9642 -0.0008 -0.0009 -7.3667 9.3949 -2.0282 -0.9642 -0.0008 -0.0009 -52.1322 3.7142 -0.0093 -3.0540 -5.9418 -0.0109 5.8780 -1.6095 -0.0045 0.0013 -796.8565 -427.5275 -58.0376 -12.0569 -0.0479 0.1034 0.0043 -0.0366 0.0076 -177.8694 -133.7388 -91.3061 -0.0043 -0.0071 1.6683 0 -362.3224977 6.795E-9 4.084E-5 -5.4769883,6.9848867,-1.5078985,-0.7168889,-0.0006124,-0.0006579 C01 [X(C6H7N1O1)] -1.8293642 -1.1589993 -0.0001916 @ 0.000006392 -0.000004476 0.000004146 -0.000040861 -0.000036876 0.000020130 0.000013145 0.000077560 0.000004510 0.000086736 -0.000081779 -0.000035799 0.000139580 -0.000068968 -0.000023888 0.000015088 -0.000010066 0.000003267 -0.000123104 0.000065154 0.000032627 -0.000035031 0.000016012 -0.000008765 -0.000019117 0.000034817 -0.000001616 -0.000022011 0.000018846 -0.000001959 -0.000007527 -0.000001275 -0.000000579 -0.000002850 0.000003986 0.000000469 -0.000002775 -0.000000447 -0.000000128 -0.000003059 -0.000004596 0.000004752 -0.000004605 -0.000007893 0.000002832 102.0703 AuxInfo=1/0/N:6,7,5,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:;s2;s2;s3;s2;s4s5;s1s3;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000014504 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:6,7,5,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:;s2;s2;s3;s2;s4s5;s1s3;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6759.inp" -scrdir="/scratch/" chk=000014504-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 000014504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 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 (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| 0.000186 0.000055 0.002866 0.000744 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.127042e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.8524644131 94 220 94 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,5,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:;s2;s2;s3;s2;s4s5;s1s3;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.696818 0.000000 2.410055 1.415109 0.000000 4.682717 1.385068 2.276012 0.000000 3.069806 2.281132 1.417727 2.281287 0.000000 4.353553 1.470741 2.574040 2.533827 3.710886 0.000000 4.418231 2.274977 2.296055 1.411682 1.422081 3.696691 0.000000 1.268142 2.526571 1.453963 3.668413 2.595243 3.085449 3.721217 0.000000 5.715253 2.159633 3.307112 1.089240 3.350293 2.805389 2.270918 4.635187 0.000000 2.964122 3.325906 2.217341 3.342520 1.088441 4.709720 2.262888 2.954314 4.389313 0.000000 5.417607 2.102970 3.443816 2.623162 4.358719 1.101401 3.988790 4.151713 2.437356 5.421825 0.000000 4.314774 2.133137 2.920201 3.253008 4.147552 1.103879 4.302120 3.105921 3.561687 5.063677 1.788693 0.000000 4.314499 2.133111 2.920008 3.253002 4.147397 1.103876 4.302152 3.105656 3.561759 5.063485 1.788688 1.796487 0.000000 5.323976 3.321750 3.353009 2.227690 2.254183 4.694252 1.088447 4.745689 2.744916 2.753937 4.845777 5.313848 5.313938 0.000000 2.068800 2.723928 2.186237 4.062340 3.533837 2.697165 4.453811 1.120404 4.873809 4.034948 3.796557 2.531852 2.531653 5.527733 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,5,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:;s2;s2;s3;s2;s4s5;s1s3;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 3.3019291 1.8753841 1.2053401 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= 1953 NPrTT= 10059 LenC2= 1911 LenP2D= 7266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.61D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.163587360295 -362.059223105003 0.104364255292 -362.274040703998 -0.214817598994 -362.290989447115 -0.016948743118 -362.318144578081 -0.027155130966 -362.322310081494 -0.004165503413 -362.322471826069 -0.000161744576 -362.322484971178 -0.000013145108 -362.322488117394 -0.000003146217 -362.322493194546 -0.000005077152 -362.322493104553 0.000000089993 -362.322493272545 -0.000000167992 -362.322493295206 -0.000000022661 -362.322493311302 -0.000000016096 -362.322493312283 -0.000000000981 -362.322493312303 -0.000000000019 -362.322493312307 -0.000000000004 -362.322493312304 0.000000000003 -362.322493312 18 3.605900372218e+02 -1.530130671705e+03 4.643656767574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10936843. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10930744. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 3.88D+02 1.79D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 1.29D+02 2.12D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 6.31D-01 1.27D-01. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 1.60D-04 1.84D-03. 31 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 2.62D-08 2.13D-05. 5 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 1.22D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 1.90D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 218 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.329 4.511 81.160 -0.008 -0.002 34.922 257.340 11.001 149.483 -0.021 -0.004 50.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT265.100S 2017-04-20T05:38:20.000+02:00 -18.74569 -14.07253 -9.97722 -9.95834 -9.94681 -9.93894 -9.90776 -9.90729 -0.93579 -0.92011 -0.75057 -0.69128 -0.64798 -0.57863 -0.53571 -0.50328 -0.46903 -0.43441 -0.42634 -0.39649 -0.38792 -0.35915 -0.35712 -0.35110 -0.34303 -0.32085 -0.22790 -0.20734 -0.19511 -0.08699 0.00154 0.05135 0.06213 0.06833 0.10232 0.10692 0.12670 0.13141 0.14417 0.14577 0.16406 0.19465 0.20133 0.22113 0.22664 0.25746 0.28543 0.28756 0.30028 0.30966 0.32249 0.34556 0.35344 0.36751 0.38027 0.39542 0.39686 0.42137 0.42748 0.45211 0.47291 0.51592 0.54000 0.59956 0.61962 0.62675 0.64840 0.72809 0.73289 0.78903 0.83523 0.84597 0.87997 0.89388 0.91494 0.94070 1.03433 1.03858 1.04535 1.09063 1.13917 1.19831 1.25471 1.36459 1.44436 1.66571 22.30311 22.44540 22.51708 22.54874 22.61383 22.71902 31.47803 41.53802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.218065 -0.153734 0.337523 -0.212720 -0.338978 -0.636947 -0.265083 -0.188647 0.253107 0.277677 0.232011 0.249657 0.249654 0.250679 0.163866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.218065 -0.153734 0.337523 0.040386 -0.061301 0.094376 -0.014404 -0.024781 0.00000 -1.88208619e+00 1.07120694e+00 1.91223854e-04 1.05328966e+02 4.51095495e+00 8.11599465e+01 -8.09916344e-03 -2.01919818e-03 3.49221543e+01 -8.3307 -2.5429 -0.0004 0.0005 0.0006 6.0677 128.1097 154.3969 186.0877 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 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 128.1052 154.3945 186.0873 191.8562 275.8279 330.9125 526.4827 600.8019 627.1565 631.2211 747.6153 786.1952 823.7844 880.9700 900.9279 964.1724 1007.8394 1054.5895 1086.9777 1116.9956 1169.3853 1237.1681 1320.6545 1343.2318 1404.0737 1425.0048 1431.6689 1472.3016 1481.7451 1493.2364 1528.1342 1598.4390 2856.6995 2996.6751 3082.3445 3113.4645 3209.9644 3225.4044 3242.9408 1.0920 4.3694 2.6175 5.0369 2.5534 3.5151 5.1612 2.9449 4.7043 3.8218 1.2277 5.0272 1.3644 4.3291 1.3509 1.7682 1.5119 1.5387 1.2731 1.3180 2.7573 1.5661 4.1116 2.4355 2.3160 1.5875 3.1551 1.0420 1.9662 1.1893 4.9234 5.9949 1.0822 1.0346 1.1024 1.1003 1.0903 1.0973 1.1086 0.0106 0.0614 0.0534 0.1092 0.1145 0.2268 0.8429 0.6263 1.0902 0.8972 0.4043 1.8308 0.5455 1.9796 0.6460 0.9685 0.9048 1.0083 0.8863 0.9689 2.2215 1.4123 4.2251 2.5891 2.6901 1.8993 3.8102 1.3308 2.5435 1.5625 6.7739 9.0246 5.2033 5.4738 6.1707 6.2842 6.6190 6.7260 6.8694 0.4397 1.8038 0.0224 4.2691 20.0838 6.3481 0.3758 7.7956 11.7960 4.3766 99.0822 24.4398 7.1631 2.4149 1.3778 2.2089 10.2553 35.6420 16.3582 0.8170 1.8781 9.4384 67.5911 18.0709 37.6547 31.9781 3.4382 15.9904 104.9101 1.0667 33.7726 279.4656 127.0143 45.9461 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