Gaussian 09 GINC-KIMIK2026 CBGUSER 000134497 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 281.0062699999999 0 1 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23IOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s5;s5;s6;s8;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11182.inp" -scrdir="/scratch/" chk=000134497.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 000134497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 10 23 10 6 19 20 6 7 14 15 10 16 8 9 11 17 12 18 13 21 13 22 2.0775 1.3582 0.981 1.223 1.4643 1.0194 1.0191 1.5348 1.512 1.0987 1.0992 1.5158 1.0959 1.3846 1.3847 1.3948 1.0861 1.3949 1.0862 1.3949 1.0872 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 19 6 6 6 7 7 14 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 1 1 11 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 19 20 20 7 14 15 14 15 15 5 10 16 10 16 16 8 9 9 11 17 17 12 18 18 3 6 6 13 21 21 13 22 22 11 12 12 111.8826 110.1491 109.9845 106.7275 112.6471 111.0091 110.1975 109.4743 107.8527 105.3574 109.5644 106.741 107.5378 111.2712 111.8688 109.6573 119.285 119.2349 121.4801 119.258 121.3174 119.4244 119.2565 121.2635 119.4797 123.4588 110.5672 125.9611 120.0098 118.7976 121.1926 120.0067 118.7987 121.1946 119.9897 120.0216 119.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 20 20 20 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 21 21 9 9 22 22 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 5 10 16 5 10 16 4 10 16 4 10 16 4 10 16 8 9 8 9 8 9 2 3 2 3 2 3 11 17 11 17 12 18 12 18 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 11 -0.6454 -179.4089 -59.6718 60.922 178.5329 -177.0371 -56.4433 61.1676 -159.6614 82.538 -40.5025 77.1637 -40.6369 -163.6774 -39.1682 -156.9687 79.9908 -90.0174 89.9989 34.0094 -145.9744 148.1522 -31.8316 145.4109 -33.3145 -95.0938 86.1807 29.2054 -149.52 -179.9789 -0.1816 0.0045 179.8018 179.9868 -0.1766 0.0033 179.84 -0.005 179.9504 -179.8062 0.1492 -0.0106 179.9664 -179.8502 0.1268 179.9691 -0.0022 0.0147 -179.9566 -179.9612 0.0101 0.0623 -179.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4524 LenP2D= 15792. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 8.50D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00423 0.00458 0.00634 0.01606 0.01997 0.02157 0.02158 0.02158 0.02164 0.02191 0.02225 0.02247 0.02284 0.02375 0.03720 0.04310 0.04918 0.05209 0.05692 0.06289 0.09064 0.12797 0.14861 0.15262 0.15851 0.16000 0.16001 0.16004 0.16047 0.16091 0.17376 0.18268 0.21843 0.22105 0.22823 0.23957 0.24766 0.25026 0.25365 0.26044 0.28818 0.31360 0.32839 0.33829 0.33913 0.34359 0.35148 0.35174 0.35266 0.35391 0.37717 0.42380 0.43167 0.43996 0.44478 0.46485 0.47195 0.48001 0.48391 0.50895 0.51369 0.90529 RFO step: Lambda=-1.11015315D-07. 1 2 0.00122910 0.00000081 0.00000123 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.07838 2.64927 1.88320 2.36850 2.79179 1.93834 1.93595 2.93098 2.87457 2.09118 2.08720 2.90842 2.08392 2.67995 2.68030 2.67173 2.07107 2.67084 2.07305 2.66669 2.06684 2.66771 2.06685 1.91264 1.98786 2.00106 1.96815 1.97842 1.88744 1.85035 1.92416 1.93617 1.88337 1.92084 1.91572 1.88831 1.93398 1.91651 1.88763 2.11533 2.10318 2.06455 2.11549 2.08619 2.08149 2.11837 2.08923 2.07555 2.13204 1.94242 2.20571 2.07964 2.09639 2.10716 2.07688 2.09966 2.10663 2.08612 2.08562 2.11144 -0.01288 -3.07599 -1.05878 1.07418 3.13036 2.92070 -1.22953 0.82665 -3.02021 1.14086 -0.94333 1.12394 -0.99817 -3.08237 -0.89215 -3.01426 1.18473 -1.62443 1.50033 0.49412 -2.66431 2.57933 -0.57910 1.65846 -1.40060 -2.49960 0.72453 -0.39814 2.82599 3.12427 -0.01259 -0.00085 -3.13771 -3.12278 0.02855 0.00246 -3.12939 -0.00168 3.13834 3.13519 -0.00798 -0.00150 -3.13727 3.13043 -0.00534 3.13983 0.00268 -0.00017 -3.13732 -3.13827 -0.00112 -0.00253 3.13463 -0.00001 -0.00004 0.00000 -0.00010 0.00007 0.00002 0.00002 -0.00005 0.00006 0.00000 -0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 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 -0.00011 -0.00013 -0.00005 -0.00012 0.00017 0.00000 0.00000 -0.00017 0.00037 -0.00001 -0.00005 0.00018 -0.00001 0.00003 -0.00007 0.00007 -0.00006 0.00006 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00016 0.00004 0.00004 -0.00006 0.00004 -0.00001 0.00023 0.00007 -0.00022 -0.00011 0.00010 -0.00004 -0.00022 -0.00014 0.00018 0.00011 0.00000 -0.00005 0.00005 -0.00008 0.00006 0.00002 -0.00005 0.00004 0.00001 0.00008 -0.00006 -0.00006 0.00014 -0.00012 -0.00002 0.00013 -0.00009 -0.00004 0.00006 0.00011 -0.00018 -0.00042 0.00012 -0.00018 -0.00031 -0.00032 -0.00015 -0.00028 -0.00030 0.00106 0.00113 0.00096 0.00095 0.00102 0.00085 0.00096 0.00103 0.00086 -0.00004 0.00016 0.00003 0.00022 -0.00020 -0.00001 -0.00214 -0.00157 -0.00213 -0.00156 -0.00192 -0.00135 0.00009 0.00002 -0.00010 -0.00017 -0.00003 -0.00013 0.00016 0.00005 -0.00002 0.00001 0.00005 0.00008 -0.00011 -0.00009 0.00000 0.00002 0.00002 0.00008 -0.00001 0.00005 0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00006 0.00006 0.00005 -0.00010 -0.00008 0.00001 0.00002 0.00006 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 0.00023 0.00002 -0.00013 -0.00021 -0.00017 0.00005 0.00011 -0.00002 0.00000 0.00005 -0.00009 0.00007 -0.00004 0.00009 0.00009 -0.00011 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00003 -0.00004 0.00006 0.00003 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00021 0.00035 -0.00012 -0.00003 -0.00015 0.00030 0.00040 0.00028 0.00019 0.00011 0.00014 0.00030 0.00021 0.00024 0.00016 0.00008 0.00010 -0.00088 -0.00086 -0.00095 -0.00093 -0.00090 -0.00088 -0.00005 0.00011 -0.00006 0.00010 0.00003 0.00018 0.00014 0.00024 0.00011 0.00021 -0.00020 -0.00002 -0.00017 0.00000 0.00001 -0.00006 -0.00009 -0.00016 0.00010 0.00015 -0.00007 -0.00002 0.00003 -0.00009 0.00011 -0.00001 -0.00008 0.00003 -0.00014 -0.00002 -0.00014 -0.00012 -0.00003 -0.00016 0.00023 0.00006 0.00004 -0.00026 0.00029 0.00000 -0.00003 0.00024 -0.00004 0.00001 -0.00005 0.00005 -0.00007 0.00006 -0.00003 0.00005 0.00003 0.00005 0.00003 0.00040 0.00005 -0.00009 -0.00028 -0.00014 0.00004 0.00034 0.00005 -0.00022 -0.00005 0.00001 0.00003 -0.00026 -0.00005 0.00026 0.00000 -0.00002 -0.00005 0.00008 -0.00011 0.00007 0.00004 -0.00007 0.00009 -0.00002 0.00005 -0.00010 0.00000 0.00017 -0.00017 0.00000 0.00014 -0.00011 -0.00003 0.00005 0.00016 -0.00021 -0.00021 0.00048 -0.00030 -0.00034 -0.00047 0.00015 0.00011 -0.00002 0.00125 0.00124 0.00110 0.00124 0.00123 0.00109 0.00112 0.00111 0.00096 -0.00092 -0.00070 -0.00093 -0.00070 -0.00111 -0.00088 -0.00219 -0.00146 -0.00219 -0.00146 -0.00189 -0.00117 0.00024 0.00026 0.00002 0.00004 -0.00022 -0.00016 -0.00001 0.00006 -0.00001 -0.00006 -0.00003 -0.00008 -0.00001 0.00006 -0.00007 0.00000 0.00005 -0.00001 0.00010 0.00004 -0.00004 0.00002 -0.00011 -0.00005 4.07824 2.64915 1.88318 2.36834 2.79202 1.93839 1.93599 2.93072 2.87486 2.09118 2.08717 2.90866 2.08388 2.67996 2.68026 2.67178 2.07100 2.67090 2.07302 2.66674 2.06686 2.66776 2.06688 1.91303 1.98791 2.00097 1.96787 1.97828 1.88748 1.85068 1.92421 1.93595 1.88331 1.92085 1.91574 1.88804 1.93393 1.91677 1.88763 2.11531 2.10313 2.06463 2.11538 2.08626 2.08153 2.11830 2.08932 2.07553 2.13209 1.94232 2.20571 2.07981 2.09622 2.10715 2.07702 2.09955 2.10660 2.08617 2.08578 2.11123 -0.01309 -3.07551 -1.05908 1.07385 3.12989 2.92084 -1.22941 0.82663 -3.01896 1.14210 -0.94224 1.12518 -0.99694 -3.08128 -0.89103 -3.01316 1.18569 -1.62536 1.49962 0.49320 -2.66501 2.57823 -0.57998 1.65627 -1.40206 -2.50179 0.72306 -0.40003 2.82482 3.12450 -0.01233 -0.00083 -3.13766 -3.12300 0.02839 0.00245 -3.12934 -0.00169 3.13828 3.13516 -0.00806 -0.00151 -3.13721 3.13035 -0.00534 3.13988 0.00267 -0.00007 -3.13729 -3.13831 -0.00110 -0.00264 3.13457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.007448 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036452e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 10 23 10 6 19 20 6 7 14 15 10 16 8 9 11 17 12 18 13 21 13 22 2.1582 1.4019 0.9965 1.2534 1.4774 1.0257 1.0245 1.551 1.5212 1.1066 1.1045 1.5391 1.1028 1.4182 1.4184 1.4138 1.096 1.4133 1.097 1.4112 1.0937 1.4117 1.0937 -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 = -0.0001|-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 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 10 6 6 19 6 6 6 7 7 14 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 1 1 11 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 19 20 20 7 14 15 14 15 15 5 10 16 10 16 16 8 9 9 11 17 17 12 18 18 3 6 6 13 21 21 13 22 22 11 12 12 109.586 113.8958 114.6523 112.7666 113.355 108.1422 106.017 110.2465 110.9346 107.9089 110.056 109.7624 108.192 110.8089 109.8078 108.1531 121.1995 120.5035 118.2902 121.2085 119.5301 119.2608 121.3736 119.7038 118.9203 122.1568 111.2923 126.3779 119.1548 120.114 120.7311 118.9962 120.3019 120.7011 119.526 119.4971 120.9764 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 20 20 20 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 21 21 9 9 22 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 5 10 16 5 10 16 4 10 16 4 10 16 4 10 16 8 9 8 9 8 9 2 3 2 3 2 3 11 17 11 17 12 18 12 18 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 -0.738 -176.2411 -60.6635 61.5462 179.3564 167.3435 -70.4467 47.3635 -173.045 65.3667 -54.0489 64.3971 -57.1911 -176.6067 -51.1162 -172.7045 67.8799 -93.073 85.9624 28.3111 -152.6535 147.7848 -33.1798 95.0227 -80.2483 -143.2166 41.5124 -22.8117 161.9173 179.0074 -0.7211 -0.0487 -179.7773 -178.9218 1.6359 0.1411 -179.3011 -0.096 179.8136 179.6332 -0.4572 -0.0862 -179.7524 179.3603 -0.3059 179.8991 0.1536 -0.0099 -179.7555 -179.8097 -0.064 -0.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.0062699999999 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7.016620 7.583480 0.000000 3.174499 6.315560 6.635382 6.692770 4.732128 5.427797 3.457564 3.920320 2.180299 6.016512 3.448832 1.093730 2.183056 5.558415 4.811404 4.950794 5.016264 2.495758 7.321585 7.265228 4.355301 0.000000 7.766319 0.996549 2.406222 4.031601 4.441042 3.300199 4.660109 4.649327 5.460887 1.973626 5.433580 6.147526 6.123227 4.679412 5.342301 3.432265 4.430212 5.865652 4.357942 3.933147 5.803916 6.954797 0.000000 1.4555430 0.1661934 0.1597894 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4518 LenP2D= 15680. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 9.45D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -564.593842790055 -564.598788838734 -0.004946048680 -564.785311155731 -0.186522316997 -564.762279045538 0.023032110193 -564.854158283672 -0.091879238134 -564.861475799330 -0.007317515658 -564.861634524371 -0.000158725041 -564.861712963649 -0.000078439278 -564.861716469201 -0.000003505552 -564.861716648457 -0.000000179256 -564.861716673980 -0.000000025523 -564.861716675972 -0.000000001992 -564.861716676073 -0.000000000101 -564.861716676155 -0.000000000083 -564.861716676147 0.000000000008 -564.861716676 15 5.550617919412e+02 -2.783455820995e+03 9.285951231051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.23439664e-01 -2.88213739e-01 -1.56192343e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.023265514 -0.006598529 -0.004656331 0.018951259 -0.009618468 -0.018245491 -0.034139763 -0.016000039 0.026562013 -0.003775528 0.013782790 -0.001636459 0.012697170 0.002868921 0.005071375 -0.014261308 0.009289470 0.002093285 -0.035190397 0.007764775 0.010626060 0.008541609 -0.011151422 0.002675724 0.009512776 0.006163442 -0.006907090 0.027511220 0.014866051 -0.012439583 0.002896724 -0.016114993 0.006049531 0.008460491 0.012358878 -0.009124723 -0.005856410 0.001362691 0.001139743 -0.005546706 -0.003815207 0.003207392 -0.006879923 0.004376947 -0.005794391 0.006532952 -0.001041857 -0.001393542 -0.004212077 -0.002905380 0.003202744 -0.002915650 0.005462968 -0.000977116 -0.003849650 0.001715052 0.010406162 -0.007037603 0.002775923 -0.009291317 0.003897451 -0.004194140 0.000794604 0.004917610 0.001834604 -0.002194236 -0.003519760 -0.013182478 0.000831648 0.035190397 0.011156454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.873107245066 -564.879084603563 -0.005977358497 -564.878958030698 0.000126572865 -564.879135286034 -0.000177255336 -564.879140622811 -0.000005336777 -564.879144519708 -0.000003896897 -564.879144561951 -0.000000042243 -564.879144576926 -0.000000014975 -564.879144578081 -0.000000001156 -564.879144578143 -0.000000000061 -564.879144578159 -0.000000000016 -564.879144578162 -0.000000000003 -564.879144578 12 5.542029550792e+02 -2.760613869611e+03 9.178235169277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819813 -18.774996 -13.999856 -10.040969 -9.961354 -9.956863 -9.925920 -9.922191 -9.920916 -9.918068 -9.914518 -9.911795 -1.023658 -0.943841 -0.831592 -0.794242 -0.726808 -0.688485 -0.678068 -0.637853 -0.607373 -0.562012 -0.548064 -0.524659 -0.483298 -0.465721 -0.437885 -0.430423 -0.424902 -0.417513 -0.411989 -0.388373 -0.378386 -0.359318 -0.354427 -0.347686 -0.333438 -0.329256 -0.308746 -0.304001 -0.284311 -0.259048 -0.249595 -0.238226 -0.235253 -0.212127 -0.200716 -0.066940 -0.063839 -0.050103 -0.049462 0.028882 0.040064 0.047276 0.051609 0.059873 0.079860 0.096848 0.106312 0.107744 0.124994 0.133648 0.153063 0.155664 0.158150 0.160060 0.172759 0.178925 0.189524 0.210299 0.213561 0.226384 0.239417 0.271715 0.279209 0.284067 0.305272 0.306169 0.321054 0.337067 0.343431 0.350263 0.356726 0.365974 0.375814 0.381602 0.385709 0.403388 0.416714 0.428980 0.433557 0.440827 0.450763 0.458940 0.464442 0.478050 0.489258 0.511550 0.513540 0.543808 0.555193 0.588186 0.603445 0.615534 0.636479 0.645677 0.671563 0.682852 0.716942 0.725703 0.748957 0.764570 0.800898 0.815548 0.843467 0.865060 0.890880 0.904492 0.924854 0.937774 0.953893 0.964318 0.977542 0.984367 1.028532 1.056095 1.075914 1.097442 1.142281 1.165237 1.203395 1.226606 1.333486 1.345458 1.420789 1.460466 1.629872 1.699736 12.882061 22.290481 22.389535 22.512400 22.556074 22.581583 22.634740 22.661892 22.681790 22.770531 31.454728 41.447876 41.531611 29.116100 29.117123 22.049137 15.957407 15.958892 15.957836 15.955724 15.955120 15.955036 15.954803 15.954570 15.956012 2.509247 2.852353 1.768603 1.481638 1.485351 1.610622 1.435248 1.179127 1.398287 1.435209 1.691620 1.456687 1.260494 1.285012 1.280891 1.341193 1.875993 1.840869 1.325676 1.242714 1.585602 1.486801 1.457962 1.610420 1.395464 1.181356 1.368051 1.301672 2.379822 0.862942 2.336690 1.146260 0.570817 0.982889 1.790138 1.275190 2.239016 1.487046 1.412523 1.493687 0.258493 0.296533 0.352175 1.324850 1.487510 1.294863 1.204593 1.233940 2.179298 1.210454 1.377643 1.373229 1.310907 1.307130 1.443085 1.788395 1.460889 1.129755 1.401265 1.196783 1.863098 1.337298 1.229186 1.429625 1.345534 1.484225 1.511894 1.565512 1.765536 1.742693 1.812957 1.798624 1.550648 2.069927 1.977017 1.944080 1.823574 2.071541 2.179158 2.017642 2.135533 2.542020 1.815527 2.015488 2.092362 1.970292 2.114868 2.027283 2.330053 2.718975 2.077737 3.325535 2.369840 2.178881 2.190997 2.247006 2.250347 2.506500 2.300426 1.197415 2.619767 3.061195 2.703409 2.779022 2.174345 3.028850 2.827147 3.049681 2.753380 2.678841 2.857398 2.929899 2.814316 2.866913 2.160906 2.779731 2.640354 2.667013 2.726079 2.631978 2.873236 2.902762 3.146805 3.044056 4.791896 5.153667 2.826419 57.404059 57.405075 57.389290 57.407674 57.392914 57.394364 57.382101 57.395813 57.382890 80.072570 105.853694 105.841862 5.542029550792D+02 PT2064S 2017-07-12T20:59:49.000+02:00 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 I O O N C C C C C C C C C H H H H H H H H H H 0.117666 -0.385903 -0.212244 -0.513789 -0.599736 -0.231343 0.514794 -0.374229 -0.414806 0.116463 -0.158855 -0.148095 -0.397544 0.230300 0.247668 0.291595 0.241959 0.256217 0.278688 0.267317 0.248858 0.250111 0.374909 0.00000 -9.95686 -9.92592 -9.92219 -9.92092 -9.91807 -9.91452 -9.91180 -1.02366 -0.94384 -0.83159 -0.79424 -0.72681 -0.68848 -0.67807 -0.63785 -0.60737 -0.56201 -0.54806 -0.52466 -0.48330 -0.46572 -0.43788 -0.43042 -0.42490 -0.41751 -0.41199 -0.38837 -0.37839 -0.35932 -0.35443 -0.34769 -0.33344 -0.32926 -0.30875 -0.30400 -0.28431 -0.25905 -0.24960 -0.23823 -0.23525 -0.21213 -0.20072 -0.06694 -0.06384 -0.05010 -0.04946 0.02888 0.04006 0.04728 0.05161 0.05987 0.07986 0.09685 0.10631 0.10774 0.12499 0.13365 0.15306 0.15566 0.15815 0.16006 0.17276 0.17893 0.18952 0.21030 0.21356 0.22638 0.23942 0.27171 0.27921 0.28407 0.30527 0.30617 0.32105 0.33707 0.34343 0.35026 0.35673 0.36597 0.37581 0.38160 0.38571 0.40339 0.41671 0.42898 0.43356 0.44083 0.45076 0.45894 0.46444 0.47805 0.48926 0.51155 0.51354 0.54381 0.55519 0.58819 0.60344 0.61553 0.63648 0.64568 0.67156 0.68285 0.71694 0.72570 0.74896 0.76457 0.80090 0.81555 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03580 0.95701 0.74895 1.03194 1.05201 0.36667 0.79750 0.83935 0.01194 0.03471 0.03361 1.13238 0.85935 0.95592 0.88817 1.25506 1.06244 1.12326 0.50864 0.27364 0.35379 1.13254 0.85916 0.97603 0.85350 1.03007 1.21074 1.13474 0.38302 0.35728 0.31338 1.15931 0.83115 0.83531 0.77079 0.92220 1.19263 0.95957 0.17983 0.55515 0.14616 1.17425 0.81415 0.72169 0.69653 0.85912 0.93094 0.89370 0.09179 0.24145 0.15762 1.17438 0.81410 0.73623 0.57657 0.81503 0.82635 0.94879 0.02414 0.07241 0.21554 1.17441 0.81401 0.75509 0.40274 0.88976 0.87533 0.81394 -0.11736 -0.13707 0.03943 1.17440 0.81402 0.75510 0.55814 0.90592 0.88166 0.82157 0.10874 0.12851 0.23683 1.17440 0.81403 0.75322 0.55489 0.89720 0.89430 0.81787 0.07170 0.21929 0.20116 1.17475 0.81388 0.81513 0.25521 0.70382 0.91673 0.78294 0.19240 0.11002 0.04710 1.17440 0.81408 0.75670 0.51955 0.89558 0.89873 0.81581 -0.04525 0.18744 0.15190 1.17440 0.81409 0.75695 0.51518 0.91133 0.87227 0.82671 0.03164 0.05715 0.20110 1.17456 0.81402 0.74776 0.67321 0.77423 0.88994 0.85100 0.09614 0.12023 0.20623 0.51010 0.26232 0.50953 0.24875 0.51436 0.21536 0.51228 0.22079 0.51495 0.24413 0.49868 0.21920 0.49954 0.21064 0.51364 0.23747 0.51379 0.23856 0.47256 0.15149 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 I O O N C C C C C C C C C H H H H H H H H H H 0.090510 -0.412669 -0.250470 -0.552096 -0.581246 -0.203530 0.489719 -0.384909 -0.398061 0.188004 -0.168955 -0.160819 -0.347333 0.227583 0.241724 0.270279 0.266926 0.240917 0.282118 0.289818 0.248891 0.247647 0.375948 0.00000 -1.12874456e+00 1.69728481e-01 -3.82471895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8690 0.4314 -0.9721 3.0598 -88.9444 -88.1568 -91.6385 1.6256 2.2340 0.5780 0.6355 1.4231 -2.0586 1.6256 2.2340 0.5780 -284.2336 22.3977 15.0716 -66.8070 9.4260 -15.6623 -81.0529 13.0542 -12.7215 -20.1891 -4831.3621 -707.1759 -408.9865 174.2713 1.5183 300.1379 16.9522 9.0451 -14.1011 -979.9208 -921.1330 -164.1384 14.5692 45.4872 74.8609 0 -564.8791446 4.166E-9 3.836E-5 0.4724698,1.0580446,-1.5305144,1.2086177,1.6609483,0.4297053 C01 [X(C9H10I1N1O2)] -1.1287446 0.1697285 -0.3824719 @ -0.000006078 0.000002262 -0.000001398 -0.000026792 -0.000008382 0.000077888 -0.000010092 0.000064959 -0.000069989 -0.000000628 0.000052292 -0.000003671 -0.000120912 0.000020681 -0.000005837 0.000110599 0.000014102 0.000021937 0.000083353 -0.000012356 -0.000053478 -0.000046111 -0.000019071 0.000051123 -0.000045783 0.000028844 -0.000014285 0.000078724 -0.000116918 0.000035815 0.000004111 0.000032401 -0.000020348 -0.000024781 -0.000011286 0.000008665 0.000083314 -0.000016794 -0.000018165 -0.000007809 -0.000000907 -0.000006110 0.000014645 -0.000009183 0.000022120 -0.000030549 -0.000008845 0.000005499 0.000013276 0.000011901 -0.000014565 0.000003585 -0.000005879 -0.000003301 -0.000031774 -0.000012570 0.000007025 -0.000030717 -0.000009205 0.000001706 -0.000000901 0.000002466 0.000008173 -0.000001920 0.000008604 -0.000008487 -0.000006761 -0.000007115 -0.000020315 281.0062699999999 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23IOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s5;s5;s6;s8;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000134497 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.0062699999999 0 1 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23IOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s5;s5;s6;s8;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27322.inp" -scrdir="/scratch/" chk=000134497-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000173 0.000060 0.039357 0.010552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.591033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.7082796593 151 347 151 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 23 23 23 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 0 281.0062699999999 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23IOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s5;s5;s6;s8;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.497010 0.000000 7.425929 2.325239 0.000000 8.689461 3.232325 3.196155 0.000000 6.515376 3.687466 2.992933 2.481895 0.000000 7.256341 2.429232 2.495567 1.477351 1.551008 0.000000 4.994368 4.007107 3.488539 3.847456 1.521157 2.567127 0.000000 4.438031 4.268982 3.332114 4.763146 2.561273 3.453251 1.418166 0.000000 4.436561 4.727093 4.744638 4.621650 2.552634 3.381190 1.418355 2.435065 0.000000 7.234219 1.401933 1.253358 2.467569 2.543701 1.539069 3.104753 3.378152 4.130647 0.000000 3.106589 5.156211 4.498691 6.073825 3.864923 4.688427 2.467369 1.413818 2.823234 4.526582 0.000000 3.106588 5.544069 5.634427 5.962453 3.859995 4.635174 2.469122 2.826604 1.413347 5.117396 2.456590 0.000000 2.158186 5.719792 5.517700 6.568585 4.357200 5.159448 2.836185 2.436009 2.434087 5.268035 1.411151 1.411690 0.000000 6.985378 4.085410 2.720948 2.746111 1.106606 2.167734 2.168768 2.700897 3.422126 2.738824 4.095746 4.608496 4.860521 0.000000 6.988283 4.501394 4.008123 2.604651 1.104501 2.137968 2.175882 3.417302 2.719281 3.463941 4.603785 4.108741 4.864141 1.787789 0.000000 7.038368 2.449735 3.320043 2.101405 2.186525 1.102760 2.777553 3.815281 3.133199 2.154618 4.840302 4.318092 5.033169 3.083849 2.518818 0.000000 5.276745 4.203368 2.721034 4.695952 2.768276 3.542512 2.178177 1.095962 3.430886 3.161083 2.171347 3.922540 3.426819 2.495648 3.743507 4.159050 0.000000 5.273434 5.014820 5.275350 4.444600 2.757560 3.425958 2.181094 3.432980 1.097013 4.489981 3.920162 2.168080 3.424169 3.756532 2.525553 2.987440 4.343189 0.000000 9.121730 3.721619 3.064578 1.025726 2.746407 2.112426 4.199123 4.933866 5.174980 2.739847 6.317513 6.509252 6.981732 2.583853 2.934607 2.991089 4.659431 5.110434 0.000000 9.311899 3.159634 3.663334 1.024460 3.402007 2.120063 4.647885 5.548863 5.304880 2.818337 6.800376 6.600669 7.241719 3.734879 3.514339 2.387638 5.494186 5.055988 1.707312 0.000000 3.175286 5.701396 4.859091 6.867000 4.738802 5.507165 3.455050 2.178706 3.916943 5.106929 1.093723 3.449117 2.182882 4.793842 5.549259 5.742388 2.498284 5.013867 7.016620 7.583479 0.000000 3.174499 6.315559 6.635381 6.692769 4.732127 5.427796 3.457564 3.920319 2.180298 6.016511 3.448832 1.093730 2.183055 5.558415 4.811404 4.950793 5.016263 2.495758 7.321585 7.265227 4.355300 0.000000 7.766319 0.996549 2.406222 4.031601 4.441042 3.300199 4.660109 4.649327 5.460887 1.973626 5.433580 6.147526 6.123227 4.679412 5.342301 3.432265 4.430212 5.865652 4.357942 3.933147 5.803917 6.954797 0.000000 C9H10INO2 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 0 281.0062699999999 AuxInfo=1/0/N:8,9,11,12,5,7,13,6,10,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23IOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s2s3s6;s8;s9;s1s11s12;s5;s5;s6;s8;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4555432 0.1661934 0.1597894 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= 4753 NPrTT= 23941 LenC2= 4518 LenP2D= 15680. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 9.45D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -564.627071274779 -564.594753429649 0.032317845130 -564.779304950400 -0.184551520751 -564.734907552220 0.044397398180 -564.856563652225 -0.121656100005 -564.878929773846 -0.022366121621 -564.879062148378 -0.000132374531 -564.879161858504 -0.000099710127 -564.879171795639 -0.000009937135 -564.879172521249 -0.000000725610 -564.879172706637 -0.000000185388 -564.879172721811 -0.000000015174 -564.879172723141 -0.000000001330 -564.879172723255 -0.000000000114 -564.879172723264 -0.000000000009 -564.879172723266 -0.000000000002 -564.879172723 16 5.542029115951e+02 -2.760613803064e+03 9.178234390859e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67700215. IVT= 89361 IEndB= 89361 NGot= 2818572288 MDV= 2752627902 LenX= 2752627902 LenY= 2752604660 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571903 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617902. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.79D-15 1.39D-09 XBig12= 3.18D+02 8.86D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.79D-15 1.39D-09 XBig12= 4.53D+01 2.72D+00. 69 vectors produced by pass 2 Test12= 6.79D-15 1.39D-09 XBig12= 3.78D-01 1.49D-01. 69 vectors produced by pass 3 Test12= 6.79D-15 1.39D-09 XBig12= 2.44D-04 2.02D-03. 50 vectors produced by pass 4 Test12= 6.79D-15 1.39D-09 XBig12= 4.43D-08 6.02D-05. 6 vectors produced by pass 5 Test12= 6.79D-15 1.39D-09 XBig12= 4.14D-12 2.31D-07. 1 vectors produced by pass 6 Test12= 6.79D-15 1.39D-09 XBig12= 1.29D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.656 -20.468 105.436 -11.105 -15.333 90.565 310.259 -46.092 195.885 -29.520 -54.411 184.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT742.600S 2017-07-12T21:02:05.000+02:00 -18.81982 -18.77500 -13.99986 -10.04097 -9.96135 -9.95686 -9.92592 -9.92219 -9.92091 -9.91807 -9.91452 -9.91180 -1.02366 -0.94384 -0.83160 -0.79424 -0.72681 -0.68848 -0.67807 -0.63786 -0.60737 -0.56201 -0.54806 -0.52466 -0.48330 -0.46572 -0.43789 -0.43042 -0.42490 -0.41751 -0.41199 -0.38837 -0.37839 -0.35932 -0.35443 -0.34769 -0.33344 -0.32926 -0.30875 -0.30400 -0.28431 -0.25905 -0.24960 -0.23823 -0.23526 -0.21213 -0.20072 -0.06694 -0.06384 -0.05010 -0.04946 0.02888 0.04006 0.04726 0.05158 0.05987 0.07986 0.09685 0.10632 0.10775 0.12499 0.13364 0.15306 0.15566 0.15815 0.16006 0.17275 0.17893 0.18952 0.21029 0.21356 0.22638 0.23939 0.27169 0.27919 0.28406 0.30527 0.30616 0.32105 0.33705 0.34342 0.35025 0.35671 0.36597 0.37582 0.38160 0.38570 0.40338 0.41672 0.42899 0.43357 0.44082 0.45076 0.45896 0.46444 0.47806 0.48926 0.51155 0.51355 0.54380 0.55520 0.58819 0.60344 0.61554 0.63646 0.64568 0.67154 0.68285 0.71694 0.72571 0.74897 0.76457 0.80087 0.81555 0.84346 0.86505 0.89086 0.90449 0.92485 0.93777 0.95388 0.96431 0.97754 0.98436 1.02853 1.05608 1.07590 1.09743 1.14227 1.16523 1.20339 1.22658 1.33349 1.34545 1.42078 1.46047 1.62986 1.69972 12.88204 22.29048 22.38953 22.51240 22.55607 22.58158 22.63474 22.66189 22.68179 22.77053 31.45472 41.44787 41.53161 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 I O O N C C C C C C C C C H H H H H H H H H H 0.090492 -0.412647 -0.250470 -0.552106 -0.581422 -0.203372 0.489800 -0.384752 -0.398194 0.187922 -0.169026 -0.160751 -0.347329 0.227630 0.241746 0.270228 0.266857 0.240955 0.282118 0.289828 0.248921 0.247616 0.375956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O N C C C C C C C C C 0.090492 -0.036692 -0.250470 0.019840 -0.112046 0.066856 0.489800 -0.117895 -0.157239 0.187922 0.079895 0.086865 -0.347329 0.00000 -1.13349007e+00 4.94492993e-03 -4.05633146e-01 1.95656044e+02 -2.04683370e+01 1.05436029e+02 -1.11050775e+01 -1.53325190e+01 9.05652694e+01 -4.0931 -1.4407 -0.0006 -0.0003 0.0001 9.7600 22.2830 36.5511 50.9124 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 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