Gaussian 09 GINC-KIMIK2109 CBGUSER 000005786 EM64L-G09RevD.01 14-Apr-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 222.4326999999999 0 1 AuxInfo=1/0/N:8,10,6,7,9,11,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s4s5s6;s8;s10;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13510.inp" -scrdir="/scratch/" chk=000005786.chk nprocshared=8 mem=21GB #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 000005786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 3 4 4 5 6 6 6 7 8 8 9 10 10 7 9 11 12 15 12 7 8 12 10 9 13 11 11 14 1.7271 1.7287 1.7288 1.3599 0.9809 1.2333 1.3948 1.3949 1.4579 1.3949 1.3949 1.0883 1.3949 1.3948 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 1 1 6 6 6 9 2 2 8 7 7 11 3 3 9 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 8 12 12 6 10 10 9 13 13 8 11 11 11 14 14 9 10 10 5 6 6 111.86 119.999 121.9124 118.0884 121.4413 118.5562 120.0024 119.9989 119.9497 120.0508 117.8088 122.1942 119.997 119.9985 119.9328 120.0687 122.1419 117.8538 120.0042 122.3742 112.3392 125.2865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 13 13 2 2 8 8 7 7 14 14 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 5 6 1 10 1 10 9 13 9 13 4 5 4 5 11 14 11 14 2 11 2 11 3 10 3 10 3 9 3 9 -0.0062 -179.9426 179.8968 0.0003 0.0521 -179.8444 -0.005 -179.7148 179.8455 0.1358 -120.0592 60.0066 60.0933 -119.8409 -179.8994 0.0857 0.0 179.9851 179.9676 0.0095 -0.323 179.7189 0.0201 -179.9654 179.9763 -0.0092 -179.9817 0.0044 0.0332 -179.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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= 4095 NPrTT= 19959 LenC2= 3588 LenP2D= 11847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.13D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.01586 0.01934 0.02156 0.02157 0.02157 0.02158 0.02161 0.02169 0.02216 0.02279 0.06669 0.14018 0.15946 0.16106 0.18071 0.22857 0.23840 0.24681 0.25001 0.25015 0.25084 0.27369 0.28003 0.30815 0.32511 0.32996 0.35038 0.35152 0.36956 0.42247 0.44197 0.44570 0.46374 0.47694 0.48277 0.50942 0.51785 0.91837 RFO step: Lambda=-9.55638265D-08. 1 2 0.00043726 0.00000010 0.00000061 0.00000061 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 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 3.41561 3.41185 3.40430 2.66250 1.87890 2.36142 2.68921 2.68847 2.82159 2.66383 2.65005 2.06304 2.67082 2.66011 2.06458 1.89313 2.05484 2.15785 2.07049 2.15299 2.01879 2.11141 2.12190 2.06521 2.09608 2.07599 2.11843 2.08876 2.09542 2.09606 2.09171 2.12067 2.06848 2.09404 2.11623 1.93865 2.22830 0.00071 -3.14090 3.14142 -0.00067 -0.00045 3.14064 0.00016 3.14152 -3.14116 0.00019 -3.13557 0.00600 0.00573 -3.13588 -3.14143 -0.00001 0.00063 -3.14114 -3.14109 0.00039 0.00074 -3.14097 -0.00009 3.14104 -3.14157 -0.00044 3.14108 -0.00006 -0.00033 -3.14148 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 -0.00001 -0.00007 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00000 -0.00009 0.00009 -0.00007 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00009 0.00013 0.00015 -0.00008 0.00007 -0.00002 -0.00007 -0.00008 0.00015 -0.00003 0.00006 0.00001 0.00000 0.00000 0.00001 0.00015 0.00007 -0.00007 0.00000 -0.00023 0.00020 0.00003 -0.00007 0.00017 -0.00010 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00013 -0.00001 -0.00012 -0.00009 -0.00014 -0.00012 -0.00010 -0.00011 -0.00009 0.00003 0.00000 0.00002 -0.00001 0.00134 0.00128 0.00136 0.00130 0.00010 0.00008 0.00009 0.00006 0.00006 0.00005 0.00009 0.00009 -0.00007 -0.00008 -0.00007 -0.00007 0.00000 0.00000 0.00002 0.00003 -0.00009 -0.00022 -0.00016 -0.00021 -0.00013 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00005 -0.00004 -0.00009 0.00007 -0.00003 0.00017 -0.00004 -0.00017 0.00021 -0.00004 -0.00001 0.00004 0.00000 -0.00006 0.00005 -0.00009 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00001 -0.00005 0.00022 -0.00017 0.00005 -0.00015 -0.00014 0.00001 -0.00019 -0.00004 0.00011 0.00017 0.00015 0.00021 -0.00078 -0.00099 -0.00082 -0.00104 0.00003 0.00006 -0.00011 -0.00008 -0.00013 -0.00012 -0.00020 -0.00018 0.00007 0.00003 0.00005 0.00001 0.00006 0.00010 0.00004 0.00007 0.00000 -0.00010 -0.00001 -0.00029 -0.00006 -0.00002 -0.00013 -0.00003 0.00012 -0.00003 0.00011 -0.00003 -0.00009 0.00007 -0.00002 0.00032 0.00003 -0.00024 0.00021 -0.00027 0.00020 0.00007 -0.00006 0.00011 -0.00004 -0.00008 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00006 0.00002 0.00008 0.00020 -0.00028 -0.00003 -0.00029 -0.00027 -0.00010 -0.00029 -0.00013 0.00014 0.00017 0.00017 0.00019 0.00056 0.00029 0.00054 0.00026 0.00013 0.00014 -0.00002 -0.00002 -0.00008 -0.00006 -0.00010 -0.00009 0.00000 -0.00005 -0.00002 -0.00006 0.00006 0.00010 0.00006 0.00010 3.41560 3.41175 3.40429 2.66221 1.87884 2.36140 2.68908 2.68844 2.82171 2.66380 2.65016 2.06301 2.67072 2.66018 2.06456 1.89346 2.05487 2.15761 2.07071 2.15272 2.01899 2.11148 2.12184 2.06531 2.09603 2.07592 2.11849 2.08878 2.09535 2.09612 2.09172 2.12071 2.06841 2.09406 2.11630 1.93886 2.22802 0.00068 -3.14119 3.14116 -0.00077 -0.00074 3.14052 0.00030 -3.14150 -3.14100 0.00039 -3.13501 0.00628 0.00627 -3.13562 -3.14130 0.00012 0.00061 -3.14116 -3.14117 0.00033 0.00063 -3.14106 -0.00010 3.14099 -3.14159 -0.00050 3.14114 0.00004 -0.00027 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000027 0.001317 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.012300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 7 9 11 12 15 12 7 8 12 10 9 13 11 11 14 1.8075 1.8055 1.8015 1.4089 0.9943 1.2496 1.4231 1.4227 1.4931 1.4096 1.4023 1.0917 1.4133 1.4077 1.0925 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 12 7 7 8 1 1 6 6 6 9 2 2 8 7 7 11 3 3 9 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 8 12 12 6 10 10 9 13 13 8 11 11 11 14 14 9 10 10 5 6 6 108.4686 117.7335 123.6359 118.6306 123.357 115.6684 120.9746 121.5761 118.3276 120.0963 118.9457 121.3769 119.6774 120.0587 120.0954 119.8459 121.5055 118.5149 119.9796 121.2509 111.0766 127.6725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 15 15 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 13 13 2 2 8 8 7 7 14 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 5 6 1 10 1 10 9 13 9 13 4 5 4 5 11 14 11 14 2 11 2 11 3 10 3 10 3 9 3 0.0408 -179.9604 179.9904 -0.0384 -0.0258 179.9455 0.0092 -180.0042 -179.9754 0.0111 -179.6552 0.3435 0.3285 -179.6728 -179.9906 -0.0008 0.036 -179.9741 -179.9713 0.0223 0.0424 -179.9641 -0.0053 179.9682 -179.9987 -0.0252 179.9707 -0.0036 -0.0191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.4326999999999 AuxInfo=1/0/N:8,10,6,7,9,11,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s4s5s6;s8;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 6.244761 0.000000 5.353225 3.235718 0.000000 4.026309 5.377012 6.606545 0.000000 3.203281 6.052484 6.768296 2.272959 0.000000 2.727975 3.986873 4.517776 2.341390 2.392458 0.000000 1.727128 4.517704 3.987246 3.439762 3.111008 1.394848 0.000000 4.018715 2.680361 4.026347 2.911755 3.428316 1.394907 2.415987 0.000000 4.516535 1.728738 2.738686 4.221964 4.662333 2.416049 2.789748 1.394922 0.000000 2.689254 4.026662 2.680891 4.602017 4.434261 2.416042 1.394923 2.789793 2.415993 0.000000 3.992407 2.739333 1.728774 4.916741 5.068669 2.789750 2.415924 2.416040 1.394923 1.394766 0.000000 3.075526 5.118850 5.975511 1.359908 1.233271 1.457936 2.494232 2.446712 3.734042 3.765369 4.247152 0.000000 4.883070 2.808456 4.894624 2.783859 3.588030 2.155442 3.401934 1.088300 2.156531 3.878085 3.402680 2.647025 0.000000 2.822478 4.895168 2.809634 5.508696 5.192133 3.401713 2.155142 3.877929 3.402594 1.088137 2.156446 4.646114 4.966220 0.000000 4.575560 6.265090 7.571249 0.980922 2.389100 3.209023 4.252803 3.819764 5.164544 5.492557 5.870297 1.950624 3.569039 6.360460 0.000000 0.9594953 0.4153698 0.3006293 -10.05695 -9.99749 -9.99488 -9.99310 -9.95805 -9.95149 -9.94949 -9.21423 -9.21150 -9.21060 -7.03998 -7.03724 -7.03630 -7.02612 -7.02521 -7.02332 -7.02253 -7.02245 -7.02159 -1.05395 -0.96454 -0.88145 -0.84866 -0.82373 -0.78706 -0.73110 -0.68972 -0.63325 -0.60470 -0.56038 -0.51073 -0.49394 -0.46575 -0.43817 -0.43059 -0.42646 -0.41595 -0.40642 -0.39307 -0.37268 -0.35820 -0.35252 -0.33140 -0.30657 -0.30151 -0.29620 -0.28823 -0.28596 -0.26144 -0.24667 -0.23416 -0.09363 -0.07618 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0.92733 0.77081 0.79473 0.15368 0.17280 0.10612 0.51067 0.20711 0.50897 0.20461 0.47608 0.13189 -0.2898 0.8646 -1.2001 1.5072 -89.7571 -82.4450 -92.0621 -7.9992 6.2034 0.6214 -1.6690 5.6431 -3.9740 -7.9992 6.2034 0.6214 -117.3036 25.9912 2.0933 -39.2558 27.8873 -26.7658 -26.5552 7.5977 0.9999 3.4385 -2616.3369 -1195.7994 -163.1651 -207.2875 91.8999 -135.1094 -10.6607 -9.7152 -13.2205 -599.8513 -491.6604 -240.0559 -25.8002 1.1651 -38.4485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.4326999999999 AuxInfo=1/0/N:8,10,6,7,9,11,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s4s5s6;s8;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 6.429771 0.000000 5.468959 3.294805 0.000000 4.654569 5.138468 6.743682 0.000000 2.987759 6.464298 6.997991 2.318058 0.000000 2.849673 4.113671 4.648211 2.393231 2.464043 0.000000 1.807460 4.625158 4.086560 3.744409 3.051361 1.423067 0.000000 4.140901 2.770758 4.108911 2.682307 3.693585 1.422677 2.435863 0.000000 4.624324 1.805474 2.811391 4.081991 4.915526 2.465759 2.819973 1.402347 0.000000 2.731531 4.118953 2.765512 4.851007 4.455097 2.465159 1.409636 2.811060 2.442811 0.000000 4.062547 2.813265 1.801479 4.986583 5.222346 2.847114 2.440579 2.434486 1.413335 1.407668 0.000000 3.254900 5.266225 6.140613 1.408934 1.249611 1.493119 2.570690 2.507809 3.811466 3.855555 4.339205 0.000000 5.012375 2.894217 4.977571 2.252462 3.928348 2.165601 3.421439 1.091713 2.166525 3.902750 3.426339 2.679056 0.000000 2.824433 4.982421 2.882280 5.844618 5.152261 3.453149 2.173751 3.903584 3.432184 1.092526 2.169306 4.741076 4.995276 0.000000 5.139260 6.100886 7.717650 0.994270 2.375489 3.251111 4.507930 3.674791 5.075484 5.712812 5.947250 1.964997 3.206748 6.659930 0.000000 0.8961303 0.4066007 0.2796954 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= 144 144 144 144 144 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 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= 4095 NPrTT= 19959 LenC2= 3569 LenP2D= 11715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.65D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1798.14069154526 -1798.08516519498 0.055526350287 -1798.25972515855 -0.174559963575 -1798.13081395125 0.128911207302 -1798.35959622900 -0.228782277752 -1798.37826172792 -0.018665498917 -1798.38131478599 -0.003053058066 -1798.38154034704 -0.000225561058 -1798.38155556813 -0.000015221084 -1798.38155909569 -0.000003527561 -1798.38157474492 -0.000015649235 -1798.38157470373 0.000000041187 -1798.38157475019 -0.000000046459 -1798.38157502815 -0.000000277954 -1798.38157506748 -0.000000039327 -1798.38157506905 -0.000000001574 -1798.38157506921 -0.000000000161 -1798.38157506922 -0.000000000005 -1798.38157506919 0.000000000028 -1798.38157507 19 1.793536826018e+03 -6.143181793918e+03 1.608342874143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943055. IVT= 88180 IEndB= 88180 NGot= 2818572288 MDV= 2754350634 LenX= 2754350634 LenY= 2754327693 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13999597e-01 3.40170735e-01 -4.72147924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 6 6 6 6 6 6 6 1 1 1 -0.025935219 -0.028732987 -0.002852044 0.027139322 0.026440995 0.001832735 0.035497329 -0.008235150 -0.000634176 0.008582553 0.016396176 -0.023945638 -0.020002835 -0.008799730 0.020315436 0.003926095 0.004648024 -0.003539963 0.019998373 0.010445546 0.003846667 0.001352970 0.003419275 -0.001357084 -0.015026698 -0.005223843 0.000944923 -0.001250995 -0.008376776 -0.000457437 -0.017165244 -0.001057888 -0.000213761 -0.006569260 -0.003837164 0.005471364 -0.000327298 0.003174245 -0.001166344 0.001587003 -0.003010138 -0.000404848 -0.011806096 0.002749413 0.002160171 0.035497329 0.012955497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1798.39905469453 -1798.39907303434 -0.000018339807 -1798.39907304238 -0.000000008044 -1798.39907317516 -0.000000132775 -1798.39907323481 -0.000000059651 -1798.39907324686 -0.000000012057 -1798.39907324714 -0.000000000277 -1798.39907324716 -0.000000000015 -1798.39907324716 -0.000000000002 -1798.39907325 9 1.792640057359e+03 -6.099741112084e+03 1.587246765388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943055. IVT= 88180 IEndB= 88180 NGot= 2818572288 MDV= 2754350634 LenX= 2754350634 LenY= 2754327693 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736573 -100.731380 -100.726352 -18.827245 -18.785216 -10.061524 -10.012052 -10.008548 -10.004921 -9.973592 -9.960314 -9.958758 -9.215439 -9.210245 -9.205253 -7.041648 -7.036525 -7.031575 -7.027490 -7.026584 -7.022134 -7.021486 -7.017485 -7.016079 -1.034811 -0.954632 -0.867127 -0.826622 -0.806962 -0.777061 -0.729583 -0.692647 -0.627480 -0.601904 -0.551148 -0.505230 -0.479715 -0.460418 -0.437677 -0.427415 -0.425685 -0.418377 -0.395569 -0.386214 -0.373368 -0.355160 -0.346117 -0.324935 -0.307237 -0.294088 -0.292623 -0.291781 -0.286607 -0.262207 -0.245267 -0.243636 -0.119017 -0.083526 -0.069061 -0.035763 -0.029425 -0.001942 0.025484 0.067892 0.111292 0.124647 0.139401 0.150009 0.175561 0.190722 0.210121 0.229621 0.232948 0.266235 0.276034 0.299956 0.306393 0.312952 0.329159 0.335864 0.355268 0.358938 0.363438 0.365015 0.366192 0.385537 0.407774 0.417434 0.433245 0.474474 0.494028 0.494969 0.499175 0.529880 0.573238 0.582473 0.609117 0.625316 0.631920 0.635092 0.640500 0.677534 0.684696 0.690309 0.698185 0.721701 0.740643 0.777442 0.779039 0.816420 0.822640 0.886181 0.897530 0.910043 0.945841 0.952914 1.008758 1.036353 1.081247 1.108848 1.153200 1.184867 1.279465 1.384513 1.569785 1.700616 5.829011 5.830437 5.856935 5.866060 5.868369 5.889436 5.892483 5.913514 5.934255 8.706761 8.839195 8.884922 22.185863 22.435659 22.513018 22.545616 22.623933 22.648183 22.736101 41.440636 41.525185 217.599955 217.746368 217.800695 137.016848 137.016856 137.016807 29.116276 29.116774 15.957028 15.955825 15.955941 15.955445 15.954159 15.953693 15.953428 21.398310 21.398322 21.398276 20.478672 20.478622 20.478514 20.497781 20.498462 20.497963 20.498340 20.497439 20.498782 2.503568 2.851143 1.862092 2.396527 2.700337 2.540647 2.034973 2.362989 2.012244 1.545624 2.065090 1.666054 1.555224 1.980150 1.572141 2.395401 1.336443 2.028664 1.355312 2.139934 1.802938 2.259213 1.681318 1.950916 2.302212 2.230215 2.311944 2.376373 2.552604 1.764720 2.597993 1.996465 1.914180 1.605972 2.671805 2.884435 2.111815 2.949454 1.640963 2.035823 2.267290 1.521980 1.684867 1.523255 1.813703 1.663685 1.226106 1.256881 1.735676 1.299015 2.016613 1.671258 1.423711 1.833442 2.194731 2.243110 1.484796 1.792236 1.520060 2.125490 1.853930 2.291016 2.190729 1.596056 1.835148 3.081982 1.611198 2.940638 2.678435 2.674300 3.101995 2.737532 2.901352 3.032596 2.823138 2.816137 3.118645 2.800501 3.155032 2.755235 3.192809 2.595595 2.698814 2.626529 2.972111 3.000303 2.978594 2.973631 2.850421 2.870209 2.989234 3.012181 3.184582 3.139650 3.140128 3.261876 3.604583 4.001407 2.974925 3.132267 4.821981 5.204846 16.524323 16.518547 16.516658 16.513971 16.575416 16.576321 16.573502 16.519542 16.506767 34.824497 34.885833 34.917892 57.410084 57.406325 57.401000 57.405689 57.393096 57.398138 57.383812 105.853741 105.841465 561.833882 561.987309 562.053563 1.792640057359D+03 PT817.900S 2017-04-14T00:48:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C C C H H H 0.049141 0.043168 0.051643 -0.390487 -0.201995 0.567226 -0.422560 -0.324336 -0.114602 -0.177210 -0.102491 0.061832 0.282217 0.286420 0.392031 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0.03831 1.31747 0.00439 -0.48237 -0.34137 0.71180 -0.02045 0.03234 -0.37823 -0.55093 0.00989 -0.40357 0.00285 0.14172 0.40295 -0.00259 -0.45108 0.00216 -0.19637 -0.00109 -0.00064 0.02262 0.25300 0.15774 0.24492 0.03880 0.00194 0.58423 -0.42119 0.00305 -0.12938 0.11345 0.00170 -0.03054 0.03215 -0.03037 -0.02282 -0.13642 -0.00004 -0.00216 0.21257 -0.00015 0.09461 0.00147 -0.48653 -0.14964 0.15061 -0.94792 -0.26768 -1.42109 -0.35366 0.64251 0.38635 -0.51034 0.31330 0.61534 -0.23474 -0.96817 0.01964 0.36006 0.06166 -0.19870 0.17322 -0.16532 -0.32198 0.00528 -0.00003 0.00012 0.00008 0.01130 -0.00170 0.00555 0.00480 -0.00760 -0.05594 -0.00043 -0.00443 -0.03388 0.05492 -0.05616 -0.04245 -0.03888 -0.01933 -0.01527 -0.01248 -0.00234 -0.01165 -0.00034 -0.00051 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74385 1.22398 0.97508 1.00942 1.09926 0.91868 1.79622 1.78886 1.80198 0.22737 0.22821 0.22761 0.84511 0.74904 0.91075 0.79426 0.67413 0.95360 0.74385 1.22400 0.97492 1.00978 1.09488 0.92190 1.79423 1.79043 1.80253 0.22771 0.22813 0.22764 0.81796 0.76849 0.91724 0.77199 0.70658 0.96495 0.74385 1.22399 0.97495 1.00977 1.09610 0.92145 1.78243 1.80249 1.80222 0.22873 0.22696 0.22762 0.66670 0.92453 0.91369 0.55689 0.91492 0.95757 1.13235 0.85940 0.95166 0.89274 1.11018 1.06657 1.27010 0.34128 0.30576 0.52007 1.13256 0.85910 0.98012 0.85677 1.13927 1.21783 1.00966 0.27661 0.37126 0.36915 1.17431 0.81397 0.75277 0.42747 0.89242 0.90261 0.82364 -0.07813 -0.32568 0.22636 1.17448 0.81386 0.74266 0.73531 0.87696 0.84562 0.81130 0.10243 -0.03371 0.24206 1.17438 0.81395 0.75536 0.56056 0.89838 0.96720 0.74731 -0.06188 0.21257 0.20232 1.17442 0.81395 0.73933 0.67029 0.87924 0.83400 0.84531 -0.00206 -0.11937 0.24500 1.17435 0.81405 0.75399 0.50104 0.89006 0.94950 0.78635 -0.06837 0.16776 0.21200 1.17447 0.81393 0.74731 0.65988 0.79035 0.92816 0.82416 -0.01810 -0.07857 0.23939 1.17462 0.81390 0.80449 0.22484 0.91900 0.79029 0.73674 0.13334 0.10361 0.17494 0.50364 0.18130 0.50526 0.20435 0.46995 0.13512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C C C H H H 0.032584 0.012797 0.025148 -0.450116 -0.212331 0.390261 -0.310968 -0.270153 -0.080095 -0.180732 -0.080991 0.124216 0.315059 0.290386 0.394934 0.00000 2.53263960e-02 4.39527146e-01 -2.87072640e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0644 1.1172 -0.0730 1.1214 -93.1491 -84.3850 -89.4171 -11.0903 0.6167 -0.6395 -4.1653 4.5987 -0.4334 -11.0903 0.6167 -0.6395 -103.5493 30.6455 9.1158 -40.4603 42.2579 1.1568 -34.9739 11.1025 2.7866 1.7265 -2804.8245 -1361.1392 -99.2213 -278.2664 -11.8903 -160.7884 30.0304 -22.1947 36.6402 -631.5692 -487.8720 -259.5051 1.6086 -3.1816 -44.8862 0 -1798.3990732 5.799E-9 2.823E-5 -3.0968161,3.419031,-0.3222149,-8.2453423,0.4585028,-0.4754393 C01 [X(C7H3Cl3O2)] 0.0253264 0.4395271 -0.0287073 @ -0.000031574 0.000018235 -0.000006078 -0.000028326 -0.000025993 0.000002178 -0.000024927 -0.000004098 0.000001140 -0.000067597 -0.000075299 -0.000000641 0.000022570 -0.000009922 -0.000007236 -0.000006286 -0.000047855 -0.000008835 0.000007484 0.000050740 -0.000010161 0.000007743 0.000022503 0.000001610 0.000060116 -0.000025927 0.000004650 -0.000012028 -0.000034528 0.000003390 0.000024675 0.000051412 -0.000004509 0.000017497 0.000068452 0.000018640 0.000003252 -0.000010317 0.000010177 -0.000002893 0.000004742 -0.000002355 0.000030292 0.000017857 -0.000001971 222.4326999999999 AuxInfo=1/0/N:8,10,6,7,9,11,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s4s5s6;s8;s10;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000005786 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H3Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.4326999999999 0 1 AuxInfo=1/0/N:8,10,6,7,9,11,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s4s5s6;s8;s10;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8407.inp" -scrdir="/scratch/" chk=000005786-Freq.chk nprocshared=12 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 000005786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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| 0.000173 0.000061 0.011780 0.003352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.459323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.4552282426 150 336 150 56 56 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 0 222.4326999999999 AuxInfo=1/0/N:8,10,6,7,9,11,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s4s5s6;s8;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 6.429771 0.000000 5.468959 3.294804 0.000000 4.654569 5.138469 6.743682 0.000000 2.987758 6.464298 6.997990 2.318059 0.000000 2.849672 4.113671 4.648211 2.393232 2.464043 0.000000 1.807460 4.625159 4.086560 3.744410 3.051360 1.423067 0.000000 4.140901 2.770758 4.108912 2.682307 3.693585 1.422677 2.435864 0.000000 4.624324 1.805474 2.811391 4.081991 4.915525 2.465758 2.819973 1.402347 0.000000 2.731531 4.118953 2.765512 4.851007 4.455097 2.465159 1.409636 2.811061 2.442812 0.000000 4.062547 2.813265 1.801479 4.986583 5.222345 2.847113 2.440579 2.434486 1.413335 1.407668 0.000000 3.254899 5.266225 6.140613 1.408935 1.249611 1.493119 2.570690 2.507808 3.811465 3.855555 4.339204 0.000000 5.012375 2.894217 4.977571 2.252462 3.928348 2.165601 3.421439 1.091713 2.166525 3.902750 3.426340 2.679056 0.000000 2.824433 4.982421 2.882281 5.844619 5.152260 3.453148 2.173750 3.903584 3.432185 1.092526 2.169306 4.741076 4.995277 0.000000 5.139260 6.100886 7.717649 0.994270 2.375489 3.251112 4.507930 3.674790 5.075484 5.712811 5.947249 1.964997 3.206747 6.659929 0.000000 C7H3Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.4326999999999 AuxInfo=1/0/N:8,10,6,7,9,11,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s4s5s6;s8;s10;s4;/rC:;;;;;;;;;;;;;;; 0.8961305 0.4066007 0.2796954 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= 4095 NPrTT= 19959 LenC2= 3569 LenP2D= 11715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.65D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1798.16877729101 -1797.56273095755 0.606046333458 -1798.10624323491 -0.543512277358 -1798.36052697478 -0.254283739871 -1798.37858223322 -0.018055258441 -1798.39651512099 -0.017932887770 -1798.39828164957 -0.001766528586 -1798.39871282412 -0.000431174546 -1798.39875146066 -0.000038636545 -1798.39875823132 -0.000006770654 -1798.39876008857 -0.000001857251 -1798.39908442815 -0.000324339580 -1798.39908404195 0.000000386203 -1798.39908456660 -0.000000524656 -1798.39908471435 -0.000000147750 -1798.39908479051 -0.000000076161 -1798.39908479387 -0.000000003352 -1798.39908479393 -0.000000000065 -1798.39908479394 -0.000000000015 -1798.39908479395 -0.000000000009 -1798.39908479 20 1.792640223784e+03 -6.099741591310e+03 1.587247054489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943895. IVT= 89020 IEndB= 89020 NGot= 2818572288 MDV= 2754349794 LenX= 2754349794 LenY= 2754326853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859731. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 4.17D+02 1.35D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 1.31D+02 2.51D+00. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 1.36D+00 2.29D-01. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 3.44D-03 6.59D-03. 45 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 2.01D-06 1.67D-04. 15 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 2.54D-10 1.80D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 4.98D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 242 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.209 -3.261 126.306 -0.032 0.006 40.178 346.777 -24.398 255.137 -0.187 0.064 56.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT419.600S 2017-04-14T00:49:31.000+02:00 -100.73657 -100.73137 -100.72636 -18.82724 -18.78522 -10.06152 -10.01205 -10.00855 -10.00492 -9.97359 -9.96031 -9.95875 -9.21544 -9.21023 -9.20525 -7.04164 -7.03651 -7.03158 -7.02749 -7.02658 -7.02212 -7.02147 -7.01749 -7.01608 -1.03481 -0.95463 -0.86713 -0.82662 -0.80696 -0.77706 -0.72958 -0.69264 -0.62748 -0.60190 -0.55115 -0.50523 -0.47971 -0.46042 -0.43768 -0.42741 -0.42568 -0.41838 -0.39556 -0.38621 -0.37337 -0.35516 -0.34612 -0.32493 -0.30724 -0.29408 -0.29262 -0.29178 -0.28660 -0.26221 -0.24526 -0.24363 -0.11902 -0.08353 -0.06906 -0.03577 -0.02942 -0.00194 0.02549 0.06789 0.11129 0.12464 0.13939 0.14999 0.17557 0.19072 0.21013 0.22966 0.23293 0.26627 0.27600 0.29995 0.30639 0.31294 0.32917 0.33586 0.35526 0.35897 0.36341 0.36502 0.36617 0.38558 0.40777 0.41744 0.43326 0.47446 0.49400 0.49495 0.49915 0.52985 0.57321 0.58248 0.60908 0.62526 0.63187 0.63510 0.64051 0.67754 0.68471 0.69030 0.69820 0.72171 0.74064 0.77746 0.77904 0.81641 0.82266 0.88618 0.89750 0.91005 0.94585 0.95291 1.00875 1.03638 1.08122 1.10883 1.15321 1.18486 1.27947 1.38450 1.56978 1.70062 5.82899 5.83044 5.85696 5.86605 5.86838 5.88939 5.89248 5.91351 5.93424 8.70677 8.83921 8.88494 22.18587 22.43566 22.51302 22.54562 22.62394 22.64819 22.73611 41.44064 41.52518 217.59996 217.74637 217.80070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C C C H H H 0.032613 0.012802 0.025196 -0.450134 -0.212343 0.390604 -0.311153 -0.270238 -0.080014 -0.180799 -0.081145 0.124241 0.315071 0.290376 0.394926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O C C C C C C C 0.032613 0.012802 0.025196 -0.055208 -0.212343 0.390604 -0.311153 0.044832 -0.080014 0.109577 -0.081145 0.124241 0.00000 -1.09924642e-01 4.27495287e-01 2.36175587e-03 1.73208865e+02 -3.26064797e+00 1.26305701e+02 -3.23956002e-02 6.36577142e-03 4.01779069e+01 -5.4267 -2.3150 -0.0007 0.0009 0.0015 5.7767 27.7000 58.2043 119.0513 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 27.6384 58.2028 119.0506 163.3387 181.3094 198.7658 203.0163 291.7866 323.0036 324.7364 347.3109 440.3318 469.7759 517.1683 553.0338 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