Gaussian 09 GINC-KIMIK2069 CBGUSER 000145383 EM64L-G09RevD.01 21-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 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24596.inp" -scrdir="/scratch/" chk=000145383.chk nprocshared=4 mem=3GB #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 000145383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 2 3 4 9 3 4 10 5 11 6 12 7 13 14 8 15 16 8 17 18 1.5702 1.4793 1.4794 1.0807 1.4792 1.4793 1.0807 1.4901 1.0892 1.4901 1.0894 1.4904 1.098 1.098 1.4904 1.0979 1.098 1.3357 1.0897 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 4 1 3 3 4 1 1 2 2 5 1 1 2 2 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 8 6 6 7 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 4 9 9 10 4 10 10 5 11 5 11 11 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 114.1195 102.2505 121.5065 121.5099 114.1225 102.2569 121.5074 121.5099 124.128 115.4139 124.1643 115.4023 108.1121 124.1631 115.4175 124.1336 115.4009 108.1096 122.2585 107.0821 107.1028 106.8415 106.8571 105.6103 122.2464 107.117 107.0832 106.8616 106.8389 105.6055 129.5453 114.1464 116.3083 129.5623 114.1403 116.2974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 9 9 3 3 9 9 4 4 10 10 3 3 10 10 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 12 12 12 3 3 13 13 14 14 4 4 15 15 16 16 5 5 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 3 3 3 3 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 5 11 5 11 6 12 6 12 5 11 5 11 6 12 6 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 18 -0.0011 -76.1259 146.3284 144.3754 6.8296 76.0806 -146.3221 -144.4224 -6.8252 76.0713 -146.3483 -144.4213 -6.8409 -76.1189 146.3518 144.3749 6.8457 39.7831 -83.747 163.3551 -39.9924 -163.5225 83.5796 179.8818 56.3517 -56.5462 -39.6991 -163.2817 83.8187 40.0738 -83.5087 163.5917 -179.847 56.5704 -56.3292 0.1798 -179.8476 123.8203 -56.207 -123.5051 56.4676 -0.1863 179.8201 123.5136 -56.48 -123.8164 56.19 -0.0262 179.9673 -179.9984 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2330 LenP2D= 8991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.65D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00787 0.00895 0.01217 0.01533 0.01820 0.02118 0.02224 0.02393 0.02958 0.03590 0.03709 0.05585 0.05720 0.05825 0.07226 0.07943 0.08131 0.09688 0.10577 0.10775 0.10845 0.11597 0.12141 0.14811 0.15053 0.16000 0.16022 0.22006 0.22953 0.25292 0.26691 0.29675 0.31889 0.31937 0.33127 0.33418 0.33822 0.33902 0.33905 0.33910 0.34754 0.34838 0.34858 0.34895 0.35516 0.35908 0.37208 0.57915 RFO step: Lambda=-1.36747228D-07. 1 2 0.00022851 0.00000003 0.00001161 0.00001161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.96549 2.89394 2.89394 2.06088 2.89394 2.89394 2.06088 2.88633 2.08734 2.88633 2.08734 2.85497 2.10324 2.10325 2.85497 2.10325 2.10324 2.56628 2.08313 2.08313 2.22455 1.76470 2.22664 2.22664 2.22455 1.76469 2.22664 2.22664 2.21555 1.95592 2.21551 1.95591 1.91369 2.21552 1.95592 2.21554 1.95590 1.91369 2.10688 1.87463 1.87461 1.88002 1.88004 1.82917 2.10688 1.87463 1.87461 1.88004 1.88003 1.82917 2.28315 1.97227 2.02777 2.28315 1.97227 2.02777 -0.00001 -1.27647 2.57457 2.22693 -0.20522 1.27652 -2.57456 -2.22688 0.20523 1.27654 -2.57458 -2.22687 0.20520 -1.27649 2.57459 2.22691 -0.20519 0.69543 -1.46644 2.85731 -0.69629 -2.85816 1.46559 3.14121 0.97934 -0.98010 -0.69553 -2.85742 1.46632 0.69619 -1.46571 2.85804 -3.14126 0.98003 -0.97941 0.00050 -3.14115 2.15982 -0.98183 -2.15881 0.98273 -0.00044 3.14119 2.15889 -0.98266 -2.15973 0.98190 -0.00001 3.14154 -3.14155 0.00000 -0.00012 -0.00009 -0.00009 -0.00004 -0.00009 -0.00009 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 -0.00060 -0.00023 -0.00023 0.00002 -0.00023 -0.00023 0.00002 0.00000 -0.00007 0.00000 -0.00007 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00036 0.00007 -0.00015 -0.00015 -0.00036 0.00007 -0.00015 -0.00015 0.00002 0.00026 0.00002 0.00026 -0.00027 0.00002 0.00026 0.00002 0.00026 -0.00027 0.00017 0.00001 0.00002 -0.00008 -0.00008 -0.00007 0.00017 0.00002 0.00002 -0.00008 -0.00008 -0.00007 -0.00013 0.00003 0.00010 -0.00013 0.00002 0.00010 0.00000 0.00015 0.00024 0.00042 0.00050 -0.00016 -0.00024 -0.00042 -0.00050 -0.00016 -0.00024 -0.00043 -0.00051 0.00015 0.00024 0.00042 0.00051 -0.00008 -0.00011 -0.00005 0.00010 0.00007 0.00013 0.00000 -0.00003 0.00004 0.00009 0.00006 0.00012 -0.00009 -0.00012 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00008 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00005 -0.00014 -0.00006 -0.00006 -0.00014 0.00014 0.00008 0.00014 0.00008 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00025 0.00001 0.00001 -0.00009 -0.00009 0.00004 0.00004 -0.00009 -0.00009 0.00004 0.00004 0.00001 -0.00005 0.00002 -0.00005 0.00004 0.00002 -0.00005 0.00001 -0.00005 0.00004 0.00006 -0.00007 -0.00007 0.00002 0.00001 0.00005 0.00006 -0.00007 -0.00007 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00005 0.00010 0.00010 -0.00007 -0.00006 -0.00011 -0.00010 -0.00007 -0.00005 -0.00011 -0.00009 0.00006 0.00005 0.00010 0.00009 0.00008 0.00007 0.00008 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00006 -0.00010 -0.00010 -0.00003 -0.00002 0.00005 0.00005 0.00001 0.00000 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00028 -0.00028 -0.00012 -0.00029 -0.00029 -0.00012 0.00013 0.00001 0.00013 0.00001 -0.00008 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00018 -0.00002 -0.00002 -0.00042 0.00000 -0.00006 -0.00006 -0.00042 0.00000 -0.00006 -0.00006 0.00002 0.00021 0.00004 0.00021 -0.00023 0.00004 0.00021 0.00002 0.00021 -0.00023 0.00022 -0.00006 -0.00005 -0.00006 -0.00007 -0.00002 0.00022 -0.00005 -0.00005 -0.00007 -0.00007 -0.00002 -0.00013 0.00003 0.00011 -0.00013 0.00003 0.00011 0.00000 0.00021 0.00028 0.00053 0.00061 -0.00023 -0.00028 -0.00055 -0.00061 -0.00023 -0.00028 -0.00055 -0.00060 0.00021 0.00028 0.00053 0.00060 -0.00001 -0.00005 0.00002 0.00015 0.00011 0.00018 0.00005 0.00002 0.00009 0.00005 0.00002 0.00009 -0.00011 -0.00014 -0.00007 -0.00003 -0.00007 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 -0.00011 -0.00011 0.00005 0.00005 0.00009 0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.96485 2.89366 2.89365 2.06076 2.89366 2.89366 2.06076 2.88647 2.08734 2.88647 2.08734 2.85490 2.10326 2.10326 2.85490 2.10326 2.10326 2.56610 2.08312 2.08312 2.22413 1.76469 2.22658 2.22659 2.22413 1.76469 2.22658 2.22658 2.21557 1.95613 2.21554 1.95612 1.91345 2.21556 1.95613 2.21556 1.95612 1.91345 2.10710 1.87457 1.87457 1.87996 1.87997 1.82916 2.10710 1.87458 1.87456 1.87998 1.87996 1.82916 2.28302 1.97229 2.02788 2.28302 1.97229 2.02788 -0.00001 -1.27626 2.57485 2.22746 -0.20462 1.27629 -2.57485 -2.22743 0.20462 1.27630 -2.57486 -2.22742 0.20460 -1.27628 2.57487 2.22744 -0.20459 0.69542 -1.46649 2.85733 -0.69614 -2.85804 1.46577 3.14126 0.97936 -0.98001 -0.69548 -2.85740 1.46641 0.69608 -1.46584 2.85797 -3.14130 0.97996 -0.97941 0.00044 -3.14121 2.15979 -0.98185 -2.15892 0.98262 -0.00039 3.14124 2.15898 -0.98258 -2.15973 0.98190 -0.00002 3.14154 -3.14156 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000025 0.001120 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621036e-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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 2 3 4 9 3 4 10 5 11 6 12 7 13 14 8 15 16 8 17 18 1.5693 1.5314 1.5314 1.0906 1.5314 1.5314 1.0906 1.5274 1.1046 1.5274 1.1046 1.5108 1.113 1.113 1.5108 1.113 1.113 1.358 1.1023 1.1023 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 2 3 3 4 1 3 3 4 1 1 2 2 5 1 1 2 2 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 8 6 6 7 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 4 9 9 10 4 10 10 5 11 5 11 11 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 127.4576 101.1097 127.5769 127.5773 127.4572 101.1094 127.5773 127.5769 126.9418 112.0657 126.9392 112.0653 109.6462 126.9401 112.0659 126.9411 112.0651 109.6461 120.7153 107.4083 107.4074 107.7175 107.7184 104.8039 120.7153 107.4084 107.4072 107.7184 107.7175 104.8039 130.8149 113.0025 116.1826 130.8148 113.0026 116.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 9 9 3 3 9 9 4 4 10 10 3 3 10 10 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 12 12 12 3 3 13 13 14 14 4 4 15 15 16 16 5 5 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 2 3 3 3 3 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 5 11 5 11 6 12 6 12 5 11 5 11 6 12 6 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 -0.0004 -73.1361 147.5119 127.5935 -11.7584 73.1389 -147.5116 -127.5908 11.7586 73.1402 -147.5126 -127.5902 11.757 -73.1376 147.5129 127.5928 -11.7568 39.8452 -84.0208 163.7117 -39.8943 -163.7603 83.9722 179.9779 56.1118 -56.1557 -39.8509 -163.7184 84.0142 39.8888 -83.9787 163.7539 -179.9811 56.1514 -56.1161 0.0286 -179.9744 123.7484 -56.2546 -123.6909 56.3061 -0.0254 179.9769 123.6956 -56.3022 -123.7436 56.2586 -0.0006 179.9971 -179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.570201 0.000000 1.479325 1.479223 0.000000 1.479367 1.479335 2.303400 0.000000 2.623389 2.623738 1.490079 3.109513 0.000000 2.623880 2.623494 3.109602 1.490111 3.233900 0.000000 3.228383 3.230146 2.610031 3.144701 1.490391 2.557623 0.000000 3.228464 3.229875 3.144561 2.609951 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17435 0.81399 0.74977 0.61108 0.96666 0.85587 0.79843 0.21159 -0.00913 0.09054 1.17435 0.81399 0.74980 0.61082 0.96665 0.85595 0.79847 0.21156 -0.00916 0.09088 1.17423 0.81417 0.74390 0.54898 0.91406 0.89887 0.86204 0.07722 0.05004 0.10711 1.17423 0.81417 0.74389 0.54905 0.91403 0.89882 0.86200 0.07718 0.05003 0.10713 1.17422 0.81411 0.73300 0.62239 0.87856 0.90831 0.92459 0.01817 0.18976 0.14643 1.17422 0.81411 0.73300 0.62243 0.87854 0.90830 0.92461 0.01824 0.18976 0.14644 1.17441 0.81410 0.75000 0.49905 0.90893 0.93006 0.76844 0.07859 0.02313 0.26529 1.17441 0.81410 0.75000 0.49906 0.90889 0.93005 0.76843 0.07850 0.02307 0.26528 0.51617 0.25501 0.51618 0.25484 0.52319 0.23668 0.52313 0.23682 0.51468 0.27896 0.51466 0.27883 0.51467 0.27875 0.51468 0.27896 0.52210 0.28446 0.52207 0.28458 -1.0610 0.0000 -0.0009 1.0610 -43.4823 -43.3856 -52.5828 -0.0005 -0.0041 -0.0003 3.0013 3.0980 -6.0992 -0.0005 -0.0041 -0.0003 -6.4823 -0.0047 -0.0130 -0.2285 0.0028 0.0286 -1.5297 -0.0001 0.0037 0.0032 -495.3593 -434.8215 -127.8996 0.0030 0.0522 -0.0037 -0.0061 -0.0390 0.0005 -155.0828 -113.8732 -91.5770 0.0016 0.0066 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.569268 0.000000 1.531406 1.531409 0.000000 1.531406 1.531408 2.365204 0.000000 2.736721 2.736692 1.527381 3.196255 0.000000 2.736701 2.736715 3.196257 1.527382 3.332971 0.000000 3.332970 3.333183 2.640575 3.191335 1.510787 2.609351 0.000000 3.332966 3.333190 3.191338 2.640575 2.609352 1.510787 1.358019 0.000000 1.090572 2.394495 2.360403 2.360407 3.636523 3.636497 4.338477 4.338471 0.000000 2.394492 1.090572 2.360410 2.360405 3.636488 3.636515 4.338780 4.338789 2.895778 0.000000 2.199137 2.199135 1.104570 3.305322 2.165044 4.285267 3.550015 4.263208 2.623363 2.623362 0.000000 2.199140 2.199131 3.305322 1.104570 4.285265 2.165043 4.263205 3.550014 2.623373 2.623352 4.103273 0.000000 3.176113 3.585305 2.142152 3.953217 1.112987 4.098119 2.131819 3.298923 3.856811 4.469950 2.441038 5.010975 0.000000 3.585227 3.175726 2.142144 3.952798 1.112992 4.097589 2.131833 3.298661 4.470004 3.856428 2.441315 5.010540 1.763666 0.000000 3.585239 3.175812 3.952861 2.142158 4.097629 1.112991 3.298683 2.131834 4.470002 3.856527 5.010611 2.441301 4.988791 4.666003 0.000000 3.176028 3.585293 3.953158 2.142138 4.098080 1.112988 3.298900 2.131819 3.856710 4.469952 5.010907 2.441047 4.667211 4.988731 1.763666 0.000000 4.387544 4.387832 3.581388 4.282425 2.190716 3.545101 1.102348 2.092952 5.355047 5.355486 4.354292 5.340765 2.481536 2.481876 4.127380 4.127516 0.000000 4.387537 4.387842 4.282427 3.581389 3.545102 2.190717 2.092952 1.102347 5.355037 5.355498 5.340768 4.354292 4.127531 4.127364 2.481854 2.481563 2.330805 0.000000 3.0337028 2.5006015 1.5577970 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2320 LenP2D= 8883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.85D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.107988713784 -310.157706003827 -0.049717290043 -310.275163191980 -0.117457188153 -310.275618867166 -0.000455675186 -310.275837669217 -0.000218802051 -310.275853382228 -0.000015713012 -310.275853613458 -0.000000231229 -310.276098073797 -0.000244460339 -310.276098122152 -0.000000048355 -310.276098129546 -0.000000007394 -310.276098148211 -0.000000018666 -310.276098149407 -0.000000001196 -310.276098149429 -0.000000000022 -310.276098149427 0.000000000002 -310.276098149424 0.000000000003 -310.276098149 15 3.093877989568e+02 -1.441956662019e+03 4.612437895070e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13749952. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17431938e-01 1.95803888e-06 -3.64419079e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.027766328 -0.000022239 0.038879505 -0.027833088 -0.000052522 -0.038826739 0.018272687 0.025988256 0.000005311 0.018189635 -0.026021768 -0.000090023 0.012995454 0.010213979 0.000029719 0.012993727 -0.010124806 0.000120318 0.000576710 0.010436194 -0.000016314 0.000682231 -0.010506344 0.000000225 -0.004069170 -0.000006808 0.011947129 -0.004115085 -0.000002664 -0.011948601 -0.008960323 0.003868167 0.000009533 -0.008912871 -0.003788794 0.000020812 0.001371896 0.007545311 0.006373437 0.001381324 0.007539149 -0.006431296 0.001353691 -0.007538066 -0.006463997 0.001388920 -0.007543075 0.006379815 0.006249592 0.005168332 0.000003916 0.006200993 -0.005152304 0.000007249 0.038879505 0.012461090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.291631611401 -310.291667849727 -0.000036238325 -310.291666872967 0.000000976760 -310.291669964873 -0.000003091906 -310.291669983312 -0.000000018439 -310.291669986075 -0.000000002763 -310.291669986101 -0.000000000026 -310.291669986103 -0.000000000002 -310.291669986 8 3.086041817403e+02 -1.424238323683e+03 4.529373698707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13748148. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 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 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 -9.915298 -9.915292 -9.908046 -9.907975 -9.892456 -9.892452 -9.889542 -9.889024 -0.834378 -0.710803 -0.685340 -0.602552 -0.586585 -0.509383 -0.468605 -0.460028 -0.459732 -0.408076 -0.373834 -0.368055 -0.352468 -0.339330 -0.330629 -0.319257 -0.267425 -0.263467 -0.259933 -0.199353 -0.196716 0.001707 0.035079 0.097015 0.103686 0.107827 0.111812 0.123017 0.137993 0.145280 0.146525 0.155052 0.166918 0.182295 0.202548 0.222391 0.223096 0.226291 0.256623 0.261592 0.262116 0.294398 0.299693 0.303401 0.316965 0.326666 0.339543 0.347326 0.373251 0.376951 0.381308 0.402722 0.415058 0.423193 0.444787 0.445770 0.449158 0.474647 0.515914 0.518289 0.546898 0.587754 0.603007 0.627788 0.634777 0.681392 0.821427 0.886972 0.919818 0.923274 0.937770 0.987243 0.987480 1.021411 1.079673 1.085574 1.096939 1.165126 1.169476 1.176096 1.244590 1.270292 1.375410 1.468076 22.400329 22.509247 22.568146 22.590250 22.636499 22.651553 22.672853 22.729330 15.958330 15.959148 15.957418 15.956745 15.956667 15.957135 15.955525 15.958172 1.449769 1.481612 1.432439 1.475645 1.443658 1.366349 1.065161 1.249350 1.368830 1.015409 0.927079 0.955708 1.140483 1.229634 1.331903 1.325970 1.324764 1.280661 1.284278 1.135050 1.359199 1.370734 1.418120 1.139218 1.132922 0.991109 1.179264 1.217170 1.181187 1.451751 1.290854 1.199245 1.051100 1.203945 1.254173 1.242759 1.189883 1.564334 1.537959 1.436921 0.926886 1.485417 1.356776 1.075991 1.242625 1.586830 1.296115 1.417633 2.323061 1.386452 1.396542 2.741087 1.424470 2.059583 1.727759 1.314164 2.814977 2.238616 2.629466 1.902582 2.273715 1.419824 1.770252 1.811464 1.671885 2.709450 2.133804 2.908487 3.071421 2.953723 2.779713 3.259167 3.065552 3.047579 2.701734 2.978823 2.569220 2.647797 2.535447 2.628194 2.635455 2.653481 2.753618 2.841685 57.428385 57.410413 57.412946 57.377578 57.382979 57.400159 57.376882 57.387877 3.086041817403D+02 PT392.900S 2017-07-21T17:47:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.263176 -0.263314 -0.190610 -0.190506 -0.409544 -0.409661 -0.211987 -0.211784 0.228826 0.228984 0.240133 0.240041 0.206357 0.206513 0.206574 0.206355 0.193446 0.193351 0.00000 -9.89245 -9.88954 -9.88902 -0.83438 -0.71080 -0.68534 -0.60255 -0.58658 -0.50938 -0.46860 -0.46003 -0.45973 -0.40808 -0.37383 -0.36806 -0.35247 -0.33933 -0.33063 -0.31926 -0.26743 -0.26347 -0.25993 -0.19935 -0.19672 0.00171 0.03508 0.09702 0.10369 0.10783 0.11181 0.12302 0.13799 0.14528 0.14652 0.15505 0.16692 0.18230 0.20255 0.22239 0.22310 0.22629 0.25662 0.26159 0.26212 0.29440 0.29969 0.30340 0.31696 0.32667 0.33954 0.34733 0.37325 0.37695 0.38131 0.40272 0.41506 0.42319 0.44479 0.44577 0.44916 0.47465 0.51591 0.51829 0.54690 0.58775 0.60301 0.62779 0.63478 0.68139 0.82143 0.88697 0.91982 0.92327 0.93777 0.98724 0.98748 1.02141 1.07967 1.08557 1.09694 1.16513 1.16948 1.17610 1.24459 1.27029 1.37541 1.46808 22.40033 22.50925 22.56815 22.59025 22.63650 22.65155 22.67285 22.72933 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 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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 16 H 1S 2S 17 H 1S 2S 18 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17436 0.81415 0.74229 0.60179 0.94649 0.83517 0.81845 0.23531 0.02110 0.10976 1.17436 0.81415 0.74229 0.60177 0.94650 0.83517 0.81844 0.23531 0.02111 0.10980 1.17433 0.81424 0.73656 0.56056 0.89097 0.87432 0.85190 0.06572 0.04213 0.12059 1.17433 0.81424 0.73656 0.56056 0.89097 0.87432 0.85190 0.06572 0.04213 0.12059 1.17428 0.81415 0.72931 0.65912 0.86443 0.89622 0.91564 0.03907 0.19285 0.14949 1.17428 0.81415 0.72931 0.65912 0.86443 0.89622 0.91564 0.03907 0.19285 0.14949 1.17446 0.81414 0.74992 0.51489 0.89999 0.91736 0.76258 0.07260 0.01559 0.26988 1.17446 0.81414 0.74992 0.51489 0.89999 0.91736 0.76258 0.07261 0.01559 0.26988 0.50947 0.24835 0.50947 0.24834 0.51765 0.26348 0.51765 0.26348 0.50852 0.28672 0.50851 0.28670 0.50851 0.28671 0.50852 0.28672 0.51677 0.29765 0.51677 0.29765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.298881 -0.298896 -0.131328 -0.131328 -0.434564 -0.434564 -0.191413 -0.191414 0.242187 0.242197 0.218872 0.218872 0.204767 0.204788 0.204786 0.204769 0.185575 0.185576 0.00000 -3.25105808e-01 1.08393143e-06 5.53955958e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8263 0.0000 0.0000 0.8263 -44.5770 -43.6248 -51.3576 0.0000 -0.0017 -0.0002 1.9428 2.8950 -4.8378 0.0000 -0.0017 -0.0002 -1.5367 -0.0007 0.0127 1.5543 -0.0002 0.0052 -3.9001 -0.0003 0.0038 -0.0002 -533.5029 -457.7983 -126.9735 0.0001 0.0551 0.0001 0.0048 0.0416 0.0034 -163.8596 -113.5772 -96.5192 0.0014 0.0160 0.0000 0 -310.29167 9.898E-9 5.3E-5 1.4444161,2.1523624,-3.5967786,-0.0000012,-0.0012757,-0.0001379 C01 [X(C8H10)] -0.3251058 0.0000011 0.0000055 @ 0.000031749 0.000000040 -0.000180795 0.000033499 0.000000346 0.000184605 -0.000105021 -0.000135026 -0.000003817 -0.000104847 0.000134472 -0.000000743 0.000048751 -0.000031609 0.000001191 0.000048481 0.000031552 0.000000147 -0.000003563 -0.000072280 -0.000000536 -0.000003772 0.000072560 -0.000000059 0.000018425 -0.000000083 -0.000049121 0.000018447 0.000000048 0.000048993 0.000014265 0.000024198 -0.000000650 0.000014196 -0.000024161 -0.000000329 -0.000000429 -0.000003330 0.000003393 0.000000404 -0.000001564 -0.000001770 -0.000000070 0.000001983 -0.000002179 0.000000191 0.000002965 0.000002986 -0.000005380 0.000001266 -0.000000729 -0.000005326 -0.000001376 -0.000000587 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145383 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21170.inp" -scrdir="/scratch/" chk=000145383-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 000145383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000185 0.000053 0.001359 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.857085e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 352.4050850926 100 232 100 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.569268 0.000000 1.531406 1.531410 0.000000 1.531406 1.531408 2.365205 0.000000 2.736721 2.736693 1.527381 3.196255 0.000000 2.736700 2.736715 3.196257 1.527382 3.332971 0.000000 3.332970 3.333183 2.640575 3.191335 1.510788 2.609351 0.000000 3.332966 3.333190 3.191338 2.640575 2.609353 1.510787 1.358019 0.000000 1.090573 2.394495 2.360403 2.360407 3.636523 3.636498 4.338477 4.338471 0.000000 2.394492 1.090572 2.360410 2.360405 3.636488 3.636515 4.338780 4.338789 2.895778 0.000000 2.199137 2.199135 1.104570 3.305323 2.165044 4.285267 3.550016 4.263208 2.623362 2.623363 0.000000 2.199140 2.199131 3.305323 1.104570 4.285265 2.165044 4.263205 3.550015 2.623373 2.623352 4.103273 0.000000 3.176114 3.585305 2.142152 3.953218 1.112987 4.098119 2.131819 3.298923 3.856811 4.469951 2.441038 5.010975 0.000000 3.585227 3.175726 2.142144 3.952798 1.112991 4.097589 2.131834 3.298661 4.470004 3.856427 2.441315 5.010540 1.763666 0.000000 3.585238 3.175812 3.952861 2.142157 4.097629 1.112991 3.298683 2.131834 4.470002 3.856528 5.010611 2.441301 4.988792 4.666003 0.000000 3.176028 3.585294 3.953159 2.142138 4.098080 1.112988 3.298899 2.131820 3.856710 4.469953 5.010907 2.441048 4.667211 4.988731 1.763666 0.000000 4.387544 4.387833 3.581388 4.282425 2.190716 3.545100 1.102347 2.092951 5.355047 5.355486 4.354292 5.340765 2.481536 2.481877 4.127379 4.127515 0.000000 4.387537 4.387842 4.282428 3.581389 3.545103 2.190717 2.092952 1.102347 5.355038 5.355499 5.340769 4.354293 4.127531 4.127364 2.481854 2.481563 2.330805 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:18CCCCCCC3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 3.0337024 2.5006013 1.5577967 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= 2346 NPrTT= 11826 LenC2= 2320 LenP2D= 8883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.85D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.145248400200 -310.189423596781 -0.044175196582 -310.290802455024 -0.101378858242 -310.291144476744 -0.000342021720 -310.291498188206 -0.000353711463 -310.291516335441 -0.000018147235 -310.291517368491 -0.000001033050 -310.291669893825 -0.000152525333 -310.291669978057 -0.000000084233 -310.291669981117 -0.000000003060 -310.291669985843 -0.000000004726 -310.291669986010 -0.000000000166 -310.291669986064 -0.000000000054 -310.291669986068 -0.000000000005 -310.291669986065 0.000000000004 -310.291669986 15 3.086041805421e+02 -1.424238286657e+03 4.529373510361e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13748316. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13746428. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.61D-15 1.75D-09 XBig12= 1.35D+02 8.35D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.61D-15 1.75D-09 XBig12= 3.04D+01 2.13D+00. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 6.92D-02 4.94D-02. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 8.30D-06 6.37D-04. 30 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 8.31D-10 5.12D-06. 3 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 5.20D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 249 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.935 0.000 92.185 0.002 0.000 61.374 111.217 0.000 171.256 0.007 0.000 118.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.700S 2017-07-21T17:49:13.000+02:00 -9.91530 -9.91529 -9.90805 -9.90797 -9.89246 -9.89245 -9.88954 -9.88902 -0.83438 -0.71080 -0.68534 -0.60255 -0.58658 -0.50938 -0.46860 -0.46003 -0.45973 -0.40808 -0.37383 -0.36806 -0.35247 -0.33933 -0.33063 -0.31926 -0.26743 -0.26347 -0.25993 -0.19935 -0.19672 0.00171 0.03508 0.09702 0.10369 0.10783 0.11181 0.12302 0.13799 0.14528 0.14652 0.15505 0.16692 0.18230 0.20255 0.22239 0.22310 0.22629 0.25662 0.26159 0.26212 0.29440 0.29969 0.30340 0.31696 0.32667 0.33954 0.34733 0.37325 0.37695 0.38131 0.40272 0.41506 0.42319 0.44479 0.44577 0.44916 0.47465 0.51591 0.51829 0.54690 0.58775 0.60301 0.62779 0.63478 0.68139 0.82143 0.88697 0.91982 0.92327 0.93777 0.98724 0.98748 1.02141 1.07967 1.08557 1.09694 1.16513 1.16948 1.17610 1.24459 1.27029 1.37541 1.46808 22.40033 22.50925 22.56815 22.59025 22.63650 22.65155 22.67285 22.72933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.298880 -0.298897 -0.131328 -0.131328 -0.434564 -0.434564 -0.191413 -0.191414 0.242187 0.242197 0.218872 0.218872 0.204767 0.204788 0.204786 0.204769 0.185575 0.185576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.056693 -0.056700 0.087544 0.087544 -0.025009 -0.025009 -0.005838 -0.005839 0.00000 -3.25105581e-01 -3.68726450e-08 -6.70799617e-05 7.69346590e+01 -4.94312407e-05 9.21850623e+01 2.44180451e-03 -9.36755849e-05 6.13739044e+01 -5.1726 -0.0003 -0.0002 0.0005 12.4030 24.1470 104.2461 253.5690 355.8295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 104.2414 253.5616 355.8295 370.8426 403.7176 407.1079 585.1627 667.8709 714.6744 716.5537 777.4459 808.3427 823.7350 857.6988 920.2762 930.8224 949.3650 980.4693 984.2863 998.9147 1006.1544 1019.9318 1139.1790 1142.0461 1173.0350 1218.3128 1222.9724 1241.7344 1245.2135 1319.8358 1360.9593 1376.8009 1385.0213 1421.6710 1444.4679 1448.7547 1456.0135 1714.9858 2930.6582 2930.7591 2965.6072 2967.8222 3030.9121 3033.9958 3054.4148 3089.0406 3179.9802 3197.9621 2.0519 2.2495 6.9672 2.1208 2.0689 6.7266 3.7521 1.2963 1.4033 2.2216 2.6173 2.8508 2.7886 5.2930 3.9252 1.3317 1.6757 1.2167 3.2889 1.6877 1.2772 1.6804 1.1966 1.4337 1.3517 1.4601 1.1220 1.1198 1.2012 1.6391 3.5585 1.4599 1.7671 1.5378 1.1323 1.0902 1.8395 7.1429 1.0595 1.0594 1.0974 1.0969 1.0844 1.0858 1.0819 1.0956 1.0909 1.1031 0.0131 0.0852 0.5198 0.1718 0.1987 0.6568 0.7570 0.3407 0.4223 0.6721 0.9321 1.0975 1.1148 2.2942 1.9586 0.6798 0.8898 0.6891 1.8773 0.9922 0.7618 1.0299 0.9149 1.1018 1.0959 1.2769 0.9887 1.0173 1.0974 1.6822 3.8834 1.6305 1.9972 1.8313 1.3919 1.3482 2.2976 12.3779 5.3616 5.3611 5.6863 5.6924 5.8692 5.8891 5.9472 6.1595 6.4996 6.6465 0.5249 0.0000 1.1602 0.0000 12.2327 0.0820 9.9058 11.1216 4.2123 105.9643 7.1046 0.5246 0.0000 1.0713 1.2756 0.0000 0.2401 0.0000 0.0139 0.0000 5.8754 9.0184 1.2188 23.8228 0.0000 2.1755 0.0000 0.6154 0.0004 1.8736 1.4662 0.0274 0.6547 4.1327 0.7569 16.9466 12.4997 5.4856 86.0631 4.9900 0.0001 53.6991 72.1387 31.3977 14.9844 76.0931 8.7046 11.2974 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.08 0.00 -0.05 0.08 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.13 -0.15 0.00 -0.14 0.15 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.22 0.32 0.00 0.22 0.32 0.00 -0.22 0.32 0.00 0.22 0.32 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.00 0.33 0.00 0.00 -0.33 0.16 0.20 -0.27 -0.16 -0.20 -0.27 0.16 -0.20 0.27 -0.16 0.20 0.27 0.00 0.00 -0.13 0.00 0.00 0.13 0.34 0.00 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