Gaussian 09 GINC-KIMIK2079 CBGUSER 000281505 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:9,6,7,4,8,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,9.1/rA:20O1NCCC3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s8;s4;s4;s6;s6;s6;s7;s7;s7;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18033.inp" -scrdir="/scratch/" chk=000281505.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 9 9 5 5 8 18 4 5 6 7 8 10 11 12 13 14 15 16 17 9 19 20 1.2079 1.4155 1.4283 1.0118 1.5564 1.5539 1.5268 1.5266 1.5124 1.106 1.1061 1.1 1.0968 1.0958 1.0958 1.0968 1.1001 1.3337 1.0768 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 5 5 6 3 3 3 8 8 10 1 1 2 3 3 3 12 12 13 3 3 3 15 15 16 2 2 4 8 8 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 18 18 5 6 7 6 7 7 8 10 11 10 11 11 2 3 3 12 13 14 13 14 14 15 16 17 16 17 17 4 9 9 19 20 20 113.2485 123.9219 122.8295 104.0783 111.9905 111.9984 108.3772 108.3973 111.6009 106.8988 111.6456 111.6406 110.6128 110.6049 105.5032 122.5402 129.4438 108.016 111.0713 112.1075 111.4832 106.9916 107.2711 107.6635 111.4871 112.1146 111.0784 107.6673 107.2737 106.966 107.7584 124.8301 127.4115 124.2414 122.9992 112.7594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 18 5 5 18 18 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 11 11 2 2 4 4 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 1 3 1 3 4 9 4 9 8 10 11 8 10 11 8 10 11 1 2 1 2 1 2 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 9 2 9 2 9 19 20 19 20 -179.9753 0.037 -0.0731 179.9391 -0.0239 179.9915 -179.9273 0.0882 0.0196 -121.0725 121.0991 116.8795 -4.2126 -122.0411 -116.8679 122.04 4.2115 179.9797 -0.0336 60.6322 -119.3812 -60.6539 119.3327 -173.2091 -53.57 67.2158 -58.9672 60.6719 -178.5424 60.3223 179.9614 -59.2528 -67.1874 53.611 173.227 178.5545 -60.6472 58.9688 59.2769 -179.9248 -60.3088 0.0007 179.9847 121.7462 -58.2698 -121.734 58.25 -0.0013 179.9945 -179.9827 0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2856 LenP2D= 10563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00412 0.00413 0.00686 0.00963 0.01399 0.01520 0.02965 0.02965 0.03920 0.04298 0.05050 0.05555 0.05572 0.05617 0.05683 0.05685 0.07561 0.08712 0.09143 0.12667 0.13229 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16055 0.17579 0.23962 0.24961 0.25408 0.25894 0.27349 0.29213 0.29734 0.30810 0.33023 0.33087 0.33679 0.33752 0.34002 0.34041 0.34105 0.34149 0.36334 0.36404 0.39613 0.40564 0.45794 0.59653 0.87033 RFO step: Lambda=-1.11552215D-06. 1 2 0.00070531 0.00000073 0.00000084 0.00000054 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 2.37800 2.64280 2.67275 1.93119 2.95749 2.93121 2.93055 2.93041 2.89616 2.08627 2.08624 2.08643 2.08918 2.08976 2.08978 2.08917 2.08646 2.56748 2.06938 2.06489 2.00928 2.11823 2.15568 1.81561 1.96555 1.96569 1.89537 1.89560 1.92089 1.85705 1.94492 1.94509 1.92312 1.92280 1.87162 2.18548 2.21659 1.88111 1.92364 1.94417 1.92301 1.88630 1.89621 1.88927 1.92295 1.94430 1.92353 1.88915 1.89617 1.88650 1.86171 2.18829 2.23318 2.13735 2.09828 2.04756 -3.14132 -0.00064 0.00058 3.14126 0.00074 -3.14076 -3.14117 0.00052 0.00016 -2.09656 2.09659 2.04916 -0.04756 -2.13760 -2.04918 2.13729 0.04725 3.14091 0.00025 1.04385 -2.09681 -1.04494 2.09758 -3.01566 -0.92196 1.17506 -1.01448 1.07923 -3.10694 1.05846 -3.13102 -1.03400 -1.17548 0.92142 3.01540 3.10630 -1.07998 1.01400 1.03350 3.13041 -1.05880 -0.00051 3.14098 2.11025 -1.03144 -2.11130 1.03019 0.00019 3.14157 -3.14129 0.00010 -0.00002 -0.00004 0.00027 -0.00006 -0.00011 -0.00019 -0.00006 -0.00005 0.00012 0.00004 0.00003 -0.00002 -0.00008 -0.00010 -0.00011 -0.00008 -0.00002 -0.00034 -0.00015 -0.00014 -0.00023 0.00013 0.00009 -0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00025 0.00001 0.00024 -0.00005 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00005 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00027 0.00010 -0.00008 0.00013 -0.00026 0.00006 0.00006 0.00002 -0.00004 -0.00004 -0.00007 -0.00007 -0.00009 -0.00009 -0.00007 -0.00007 -0.00001 -0.00016 -0.00013 0.00005 -0.00012 0.00007 -0.00004 0.00005 0.00006 0.00001 0.00001 -0.00009 -0.00001 0.00009 0.00010 -0.00013 -0.00013 0.00007 -0.00007 -0.00005 0.00012 -0.00011 0.00002 -0.00008 0.00003 0.00010 0.00004 -0.00007 0.00002 -0.00012 0.00004 0.00011 0.00004 -0.00011 0.00015 -0.00003 -0.00017 -0.00013 0.00030 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00013 -0.00001 0.00011 -0.00011 -0.00004 0.00008 -0.00014 -0.00004 0.00003 -0.00008 -0.00002 0.00002 0.00009 0.00008 0.00007 0.00007 0.00007 0.00005 0.00006 0.00003 0.00001 0.00002 -0.00014 -0.00013 -0.00015 -0.00013 -0.00012 -0.00014 -0.00009 -0.00008 -0.00011 0.00001 0.00002 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00069 -0.00010 -0.00045 -0.00066 -0.00019 -0.00015 0.00040 0.00012 0.00012 -0.00003 -0.00021 -0.00027 -0.00028 -0.00021 -0.00002 -0.00052 -0.00033 -0.00031 -0.00088 0.00058 0.00030 -0.00028 -0.00049 -0.00030 0.00054 0.00069 -0.00007 0.00025 -0.00026 -0.00035 0.00048 0.00039 -0.00048 -0.00091 -0.00003 0.00094 -0.00036 0.00014 0.00033 -0.00027 0.00005 0.00009 0.00045 0.00015 -0.00047 0.00009 0.00004 -0.00026 -0.00002 -0.00003 0.00005 0.00010 -0.00003 -0.00007 -0.00247 0.00152 -0.00257 0.00142 -0.00102 -0.00081 -0.00092 -0.00070 0.00073 0.00014 0.00116 0.00096 0.00037 0.00139 0.00023 -0.00036 0.00066 0.00276 -0.00132 0.00322 -0.00086 0.00259 -0.00149 -0.00025 -0.00073 -0.00029 -0.00054 -0.00102 -0.00059 0.00059 0.00010 0.00054 -0.00048 0.00002 -0.00052 -0.00039 0.00012 -0.00043 -0.00142 -0.00091 -0.00146 0.00008 -0.00014 0.00019 -0.00003 0.00013 -0.00009 -0.00011 -0.00009 0.00015 0.00017 0.00019 -0.00020 0.00079 -0.00018 -0.00033 -0.00091 -0.00013 -0.00008 0.00041 0.00009 0.00008 -0.00010 -0.00027 -0.00036 -0.00037 -0.00027 -0.00009 -0.00054 -0.00049 -0.00044 -0.00084 0.00046 0.00037 -0.00033 -0.00044 -0.00024 0.00055 0.00070 -0.00016 0.00024 -0.00017 -0.00025 0.00035 0.00026 -0.00041 -0.00098 -0.00008 0.00106 -0.00046 0.00016 0.00025 -0.00023 0.00015 0.00013 0.00038 0.00016 -0.00059 0.00013 0.00015 -0.00023 -0.00014 0.00012 0.00001 -0.00006 -0.00016 0.00022 -0.00242 0.00149 -0.00252 0.00140 -0.00101 -0.00080 -0.00091 -0.00071 0.00071 0.00023 0.00104 0.00096 0.00048 0.00128 0.00019 -0.00028 0.00052 0.00272 -0.00129 0.00313 -0.00087 0.00261 -0.00140 -0.00016 -0.00066 -0.00022 -0.00047 -0.00097 -0.00053 0.00062 0.00012 0.00056 -0.00062 -0.00011 -0.00068 -0.00052 0.00000 -0.00057 -0.00151 -0.00100 -0.00157 0.00009 -0.00012 0.00023 0.00001 0.00010 -0.00011 -0.00011 -0.00008 0.00014 0.00017 2.37819 2.64260 2.67354 1.93101 2.95716 2.93029 2.93042 2.93032 2.89658 2.08635 2.08632 2.08633 2.08891 2.08939 2.08941 2.08890 2.08637 2.56694 2.06889 2.06445 2.00845 2.11869 2.15605 1.81528 1.96512 1.96545 1.89593 1.89630 1.92072 1.85730 1.94474 1.94483 1.92347 1.92307 1.87121 2.18450 2.21651 1.88217 1.92318 1.94434 1.92327 1.88607 1.89637 1.88940 1.92332 1.94447 1.92295 1.88927 1.89633 1.88628 1.86158 2.18841 2.23319 2.13728 2.09812 2.04778 3.13945 0.00086 -0.00194 -3.14052 -0.00027 -3.14156 3.14110 -0.00018 0.00087 -2.09632 2.09763 2.05011 -0.04708 -2.13631 -2.04898 2.13701 0.04777 -3.13955 -0.00104 1.04699 -2.09768 -1.04234 2.09618 -3.01583 -0.92262 1.17484 -1.01495 1.07826 -3.10747 1.05908 -3.13090 -1.03344 -1.17610 0.92132 3.01472 3.10579 -1.07998 1.01343 1.03199 3.12941 -1.06037 -0.00042 3.14086 2.11048 -1.03143 -2.11120 1.03008 0.00008 3.14149 -3.14114 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000073 0.002571 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325144e-06 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 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 9 9 5 5 8 18 4 5 6 7 8 10 11 12 13 14 15 16 17 9 19 20 1.2584 1.3985 1.4144 1.0219 1.565 1.5511 1.5508 1.5507 1.5326 1.104 1.104 1.1041 1.1055 1.1059 1.1059 1.1055 1.1041 1.3587 1.0951 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 8 4 4 4 5 5 6 3 3 3 8 8 10 1 1 2 3 3 3 12 12 13 3 3 3 15 15 16 2 2 4 8 8 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 18 18 5 6 7 6 7 7 8 10 11 10 11 11 2 3 3 12 13 14 13 14 14 15 16 17 16 17 17 4 9 9 19 20 20 115.1235 121.3654 123.5111 104.0269 112.618 112.6259 108.5968 108.61 110.0587 106.4013 111.4356 111.4453 110.1866 110.1685 107.2358 125.2186 127.0014 107.7799 110.2167 111.393 110.1804 108.077 108.645 108.2472 110.1769 111.4004 110.2104 108.2402 108.6428 108.0887 106.6684 125.3799 127.9518 122.4609 120.2227 117.3165 -DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 18 18 5 5 18 18 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 11 11 2 2 4 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 1 3 1 3 4 9 4 9 8 10 11 8 10 11 8 10 11 1 2 1 2 1 2 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 9 2 9 2 9 19 20 19 180.0158 -0.0364 0.0333 -180.0189 0.0422 -179.9522 180.0243 0.0299 0.0092 -120.1238 120.1258 117.4081 -2.725 -122.4754 -117.4092 122.4578 2.7074 -180.039 0.0144 59.8084 -120.1382 -59.8709 120.1825 -172.7847 -52.8242 67.326 -58.1253 61.8352 -178.0146 60.6454 -179.3941 -59.2439 -67.3501 52.7937 172.7696 177.978 -61.8782 58.0977 59.2153 179.3591 -60.665 -0.0294 179.9648 120.9084 -59.0974 -120.9687 59.0255 0.0107 179.9987 -179.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,6,7,4,8,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,9.1/rA:20O1NCCC3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s8;s4;s4;s6;s6;s6;s7;s7;s7;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.302660 0.000000 2.501769 2.403950 0.000000 3.640816 2.375952 1.556424 0.000000 1.207938 1.415519 1.553925 2.452296 0.000000 3.082031 3.455598 1.526759 2.555985 2.498322 0.000000 3.082476 3.455294 1.526574 2.555952 2.498491 2.525366 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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 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|19 H 1S|2S|20 H 1S|2S 1.13242 0.85924 0.97204 0.82605 1.21656 1.17375 1.02768 0.33372 0.28682 0.35942 1.15919 0.83106 0.83041 0.73460 0.97806 0.98250 1.15020 0.13759 0.16855 0.48196 1.17432 0.81401 0.72888 0.48744 0.87366 0.84343 0.87967 -0.03372 0.03609 -0.03542 1.17423 0.81416 0.72284 0.68629 0.85673 0.89769 0.93997 0.08433 0.15859 0.26963 1.17456 0.81392 0.79454 0.24227 0.83382 0.92643 0.72780 0.12459 0.13279 0.16332 1.17422 0.81426 0.72633 0.70443 0.91127 0.92802 0.88548 0.20912 0.23295 0.16684 1.17422 0.81426 0.72633 0.70442 0.92335 0.92423 0.87723 0.23058 0.22815 0.15022 1.17447 0.81418 0.77284 0.23488 0.94738 0.81024 0.79081 -0.08969 -0.18698 0.17220 1.17423 0.81436 0.73516 0.58023 0.92240 0.93931 0.83249 0.12628 0.32845 0.31906 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1.414358 2.480457 1.532582 2.373992 3.588619 3.588661 0.000000 4.796054 2.464052 3.809874 2.599210 3.666939 4.838117 4.837842 1.358651 0.000000 4.401037 3.119407 2.220593 1.104005 3.220162 2.597149 3.356077 2.176090 2.939192 0.000000 4.401423 3.119625 2.220704 1.103989 3.220253 3.356236 2.597463 2.175848 2.938491 1.777610 0.000000 2.835709 3.948354 2.192558 3.542963 2.741599 1.104091 2.790666 4.388608 5.694105 3.682656 4.261256 0.000000 3.393494 3.435350 2.208595 2.807536 2.790786 1.105546 3.515655 3.516153 4.624798 2.528449 3.766158 1.788507 0.000000 4.117659 4.349136 2.193411 2.903503 3.489811 1.105852 2.779349 4.192826 5.350465 2.672520 3.419326 1.795165 1.791858 0.000000 4.118041 4.349629 2.193308 2.903736 3.489886 2.779046 1.105865 4.193066 5.350479 3.419205 2.673261 3.135641 3.797374 2.557948 0.000000 3.395109 3.436537 2.208617 2.807517 2.791442 3.515720 1.105541 3.516321 4.624333 3.765935 2.528396 3.811393 4.382391 3.797507 1.791786 0.000000 2.836155 3.948530 2.192424 3.542943 2.741474 2.790719 1.104108 4.388468 5.693693 4.261067 3.682929 2.584668 3.811215 3.136221 1.795165 1.788649 0.000000 2.660677 1.021940 3.361609 3.351283 2.118483 4.354721 4.355396 2.154243 2.777016 4.053260 4.053578 4.716504 4.224246 5.299259 5.299921 4.225855 4.716843 0.000000 5.111929 2.774787 4.615335 3.590726 4.141516 5.644330 5.643993 2.154575 1.095067 3.964700 3.963992 6.406009 5.357795 6.270223 6.270174 5.357305 6.405490 2.673071 0.000000 5.697885 3.440713 4.318019 2.863431 4.500779 5.260389 5.259911 2.129432 1.092692 2.948368 2.947367 6.225031 5.053570 5.571790 5.571641 5.052609 6.224497 3.856706 1.868522 0.000000 2.4427251 1.3851597 1.1025661 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2856 LenP2D= 10545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.525001647733 -402.508106031771 0.016895615962 -402.701610827632 -0.193504795861 -402.708808298155 -0.007197470523 -402.765280428460 -0.056472130305 -402.792036497616 -0.026756069156 -402.792353130810 -0.000316633194 -402.792396517578 -0.000043386768 -402.792398285978 -0.000001768400 -402.792340921251 0.000057364727 -402.792341007224 -0.000000085973 -402.792340986662 0.000000020563 -402.792341041411 -0.000000054749 -402.792341044831 -0.000000003420 -402.792341044887 -0.000000000055 -402.792341044901 -0.000000000015 -402.792341044901 0.000000000000 -402.792341045 17 4.011885892762e+02 -1.856299403525e+03 5.932991710397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21056438. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37683064e-01 -8.86590201e-01 -1.15811212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.055389476 0.049254490 0.008349157 -0.001977084 -0.030235750 -0.001678037 0.009109484 0.004714055 -0.000656869 -0.002336732 -0.009375612 -0.000295996 0.057010453 -0.036505593 -0.007713548 -0.009504263 0.001259164 -0.005378866 -0.008293731 0.000568019 0.007319697 -0.017665382 0.014958537 0.002661025 0.022297746 -0.001466796 -0.002278777 -0.000504609 0.001900240 -0.000379511 -0.000400351 0.001889252 0.000641949 -0.002666014 0.002408446 0.001351893 0.003710621 0.001601390 -0.004297921 -0.000004553 -0.006903191 0.000818450 -0.000234619 -0.006758022 -0.001616543 0.004508419 0.001091796 0.003630597 -0.002852190 0.002466912 -0.000540191 0.000623957 0.008339816 0.000452009 0.004220105 0.013860747 0.000430626 0.000348220 -0.013067902 -0.000819142 0.057010453 0.014873036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.799417565021 -402.799426652620 -0.000009087599 -402.799424007751 0.000002644869 -402.799436335683 -0.000012327932 -402.799436748916 -0.000000413233 -402.799436787771 -0.000000038854 -402.799436796261 -0.000000008490 -402.799436796489 -0.000000000228 -402.799436796514 -0.000000000026 -402.799436796511 0.000000000004 -402.799436797 10 4.007818991262e+02 -1.848600808596e+03 5.896983520344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055938. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 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 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 -18.742760 -14.043499 -10.002952 -9.958897 -9.931719 -9.913480 -9.891629 -9.891618 -9.889906 -0.956063 -0.877632 -0.748482 -0.700711 -0.637420 -0.624475 -0.577033 -0.545207 -0.504514 -0.441676 -0.423273 -0.409101 -0.391166 -0.388705 -0.371299 -0.358637 -0.345701 -0.342734 -0.329389 -0.320469 -0.308676 -0.296309 -0.273507 -0.208155 -0.196143 -0.042345 -0.002504 0.061992 0.075892 0.098755 0.105217 0.121380 0.122122 0.122456 0.136844 0.152191 0.152768 0.158280 0.183072 0.190078 0.192942 0.196708 0.207158 0.222473 0.226988 0.255598 0.280501 0.281265 0.295349 0.308322 0.309699 0.325947 0.342918 0.367790 0.367842 0.373769 0.389339 0.405056 0.419805 0.427511 0.437073 0.455350 0.500527 0.511736 0.534710 0.546647 0.556118 0.619067 0.631441 0.670525 0.737329 0.745575 0.788709 0.814966 0.863133 0.878147 0.911015 0.945783 0.953288 0.958013 0.988237 1.061308 1.070960 1.102911 1.129048 1.137617 1.147244 1.205104 1.206956 1.250628 1.276331 1.389976 1.438606 1.723422 22.358374 22.453010 22.559651 22.628715 22.641668 22.674553 22.690438 31.481565 41.569240 29.117268 22.043981 15.956331 15.958323 15.959173 15.955916 15.955944 15.957099 15.956059 2.443298 2.088349 1.446810 1.690595 1.408022 1.337782 1.602361 1.547433 1.485447 1.349209 1.021530 1.227971 1.276990 1.264169 1.159237 1.953277 1.179824 1.272888 1.147506 1.479089 1.233411 1.363087 1.714719 2.313746 1.524106 1.916728 1.684425 1.329833 1.059187 1.115024 1.362376 1.110063 1.169037 1.244092 1.381823 1.268525 1.114299 1.375862 1.358313 0.974998 1.249186 1.136548 1.062035 1.295189 1.159087 1.903463 1.388612 1.359310 2.050712 1.412757 1.654384 1.252113 1.529983 1.669955 2.351855 2.114517 1.670268 2.680455 2.734971 1.267488 1.930993 1.920673 3.219881 2.355263 2.058603 2.377329 1.847969 2.347156 2.021142 2.078472 2.157713 2.659379 2.616795 2.957273 2.765907 3.010085 3.098719 3.173531 3.143871 2.933055 2.649515 2.563312 2.685527 2.776402 2.696255 2.608350 2.613580 2.672124 2.589148 2.935502 2.588349 3.168515 3.705654 5.193102 57.401901 57.404131 57.405949 57.398283 57.397942 57.390789 57.385476 80.074236 105.842409 4.007818991262D+02 PT300S 2018-03-23T11:18:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.187700 -0.454130 0.231629 -0.604454 0.065958 -0.752922 -0.752988 0.559668 -0.771971 0.248707 0.248661 0.243657 0.227380 0.220603 0.220620 0.227399 0.243612 0.317703 0.228297 0.240271 0.00000 -9.91348 -9.89163 -9.89162 -9.88991 -0.95606 -0.87763 -0.74848 -0.70071 -0.63742 -0.62447 -0.57703 -0.54521 -0.50451 -0.44168 -0.42327 -0.40910 -0.39117 -0.38871 -0.37130 -0.35864 -0.34570 -0.34273 -0.32939 -0.32047 -0.30868 -0.29631 -0.27351 -0.20816 -0.19614 -0.04234 -0.00250 0.06199 0.07589 0.09876 0.10522 0.12138 0.12212 0.12246 0.13684 0.15219 0.15277 0.15828 0.18307 0.19008 0.19294 0.19671 0.20716 0.22247 0.22699 0.25560 0.28050 0.28126 0.29535 0.30832 0.30970 0.32595 0.34292 0.36779 0.36784 0.37377 0.38934 0.40506 0.41981 0.42751 0.43707 0.45535 0.50053 0.51174 0.53471 0.54665 0.55612 0.61907 0.63144 0.67053 0.73733 0.74558 0.78871 0.81497 0.86313 0.87815 0.91101 0.94578 0.95329 0.95801 0.98824 1.06131 1.07096 1.10291 1.12905 1.13762 1.14724 1.20510 1.20696 1.25063 1.27633 1.38998 1.43861 1.72342 22.35837 22.45301 22.55965 22.62872 22.64167 22.67455 22.69044 31.48156 41.56924 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 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 -18.74276 -14.04350 -10.00295 -9.95890 -9.93172 -9.91348 -9.89163 -9.89162 -9.88991 -0.95606 -0.87763 -0.74848 -0.70071 -0.63742 -0.62447 -0.57703 -0.54521 -0.50451 -0.44168 -0.42327 -0.40910 -0.39117 -0.38871 -0.37130 -0.35864 -0.34570 -0.34273 -0.32939 -0.32047 -0.30868 -0.29631 -0.27351 -0.20816 -0.19614 -0.04234 -0.00250 0.06199 0.07589 0.09876 0.10522 0.12138 0.12212 0.12246 0.13684 0.15219 0.15277 0.15828 0.18307 0.19008 0.19294 0.19671 0.20716 0.22247 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95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S 1.13252 0.85917 0.97479 0.85182 1.18214 1.16777 1.02788 0.34240 0.31575 0.37598 1.15918 0.83107 0.83190 0.72569 0.98203 0.98974 1.14514 0.12681 0.16480 0.47141 1.17437 0.81402 0.72756 0.50539 0.86571 0.84029 0.87024 -0.02737 0.03899 -0.02071 1.17425 0.81416 0.72296 0.69023 0.85008 0.89418 0.94107 0.08419 0.15957 0.26895 1.17460 0.81396 0.79324 0.25642 0.82956 0.91668 0.72010 0.12051 0.13354 0.17254 1.17426 0.81428 0.72583 0.71120 0.90383 0.92247 0.87719 0.20564 0.22646 0.16736 1.17426 0.81428 0.72583 0.71123 0.91721 0.91850 0.86780 0.22655 0.22238 0.15048 1.17450 0.81420 0.77294 0.25378 0.93932 0.80698 0.78717 -0.09107 -0.16940 0.17943 1.17428 0.81439 0.73486 0.59707 0.90516 0.93103 0.82519 0.12346 0.31442 0.32117 0.51096 0.23950 0.51097 0.23951 0.50821 0.24683 0.51088 0.26763 0.51006 0.27594 0.51005 0.27595 0.51088 0.26764 0.50821 0.24687 0.48855 0.18784 0.51057 0.26524 0.51131 0.25325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.230211 -0.427766 0.211515 -0.599622 0.068862 -0.728519 -0.728521 0.532135 -0.741029 0.249538 0.249520 0.244952 0.221496 0.214008 0.214000 0.221475 0.244925 0.323616 0.224182 0.235443 0.00000 7.51693719e-01 -9.13261092e-01 -1.28122661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9106 -2.3213 -0.3257 3.0240 -56.3390 -55.0830 -55.8071 7.7138 0.6172 -0.8272 -0.5959 0.6600 -0.0641 7.7138 0.6172 -0.8272 6.5308 5.9589 -5.7216 20.6101 0.7500 -4.2427 -4.7633 3.4271 -4.7106 2.2051 -897.7287 -439.6006 -241.7445 -2.3818 26.2345 19.2831 -7.5289 36.4137 -3.2733 -220.2067 -210.8551 -115.3111 -2.0670 13.6229 -8.6750 0 -402.7994368 5.002E-9 1.59E-4 -0.4430683,0.490705,-0.0476367,5.735053,0.4588909,-0.6150099 C01 [X(C7H11N1O1)] 0.7516937 -0.9132611 -0.1281227 @ 0.000086261 0.000053268 0.000045239 -0.000119706 0.000658922 0.000082546 -0.000167121 0.000326681 0.000084284 -0.000109938 0.000112422 0.000008475 0.000086373 -0.000576868 -0.000162053 0.000099310 -0.000214652 -0.000026592 0.000087966 -0.000236664 -0.000016245 0.000462420 -0.000222111 -0.000057488 -0.000190478 0.000044246 0.000016280 -0.000025438 -0.000060639 -0.000008075 -0.000026191 -0.000059066 0.000002026 0.000034137 0.000005028 0.000008791 -0.000058529 -0.000002884 0.000063595 0.000018136 0.000099421 -0.000009537 0.000014869 0.000100211 0.000022526 -0.000064403 -0.000006067 -0.000051047 0.000035649 0.000012115 -0.000015842 -0.000014085 -0.000055492 0.000002640 -0.000086150 -0.000110456 0.000001116 -0.000063079 0.000132585 0.000009359 114.081 AuxInfo=1/0/N:9,6,7,4,8,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,9.1/rA:20O1NCCC3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s8;s4;s4;s6;s6;s6;s7;s7;s7;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000281505 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,6,7,4,8,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,9.1/rA:20O1NCCC3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s8;s4;s4;s6;s6;s6;s7;s7;s7;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2704.inp" -scrdir="/scratch/" chk=000281505-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 000281505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000563 0.000139 0.003470 0.001005 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.455257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 455.3211526028 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,6,7,4,8,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,9.1/rA:20O1NCCC3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s8;s4;s4;s6;s6;s6;s7;s7;s7;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.359911 0.000000 2.517735 2.384672 0.000000 3.686664 2.364888 1.565035 0.000000 1.258383 1.398512 1.551129 2.456036 0.000000 3.088943 3.466085 1.550780 2.592499 2.518958 0.000000 3.089620 3.466571 1.550703 2.592554 2.519104 2.541496 0.000000 3.571230 1.414357 2.480457 1.532583 2.373992 3.588619 3.588661 0.000000 4.796053 2.464051 3.809874 2.599210 3.666939 4.838117 4.837842 1.358651 0.000000 4.401036 3.119406 2.220593 1.104005 3.220162 2.597149 3.356076 2.176090 2.939192 0.000000 4.401423 3.119625 2.220704 1.103989 3.220253 3.356236 2.597462 2.175848 2.938491 1.777610 0.000000 2.835709 3.948353 2.192558 3.542963 2.741598 1.104091 2.790665 4.388608 5.694104 3.682656 4.261256 0.000000 3.393493 3.435349 2.208594 2.807536 2.790785 1.105546 3.515654 3.516153 4.624797 2.528449 3.766157 1.788507 0.000000 4.117659 4.349136 2.193411 2.903502 3.489811 1.105852 2.779349 4.192826 5.350464 2.672520 3.419326 1.795166 1.791858 0.000000 4.118041 4.349629 2.193308 2.903736 3.489886 2.779046 1.105865 4.193066 5.350478 3.419205 2.673261 3.135641 3.797374 2.557948 0.000000 3.395110 3.436537 2.208617 2.807516 2.791442 3.515720 1.105541 3.516321 4.624332 3.765934 2.528396 3.811393 4.382391 3.797507 1.791785 0.000000 2.836155 3.948530 2.192424 3.542943 2.741474 2.790718 1.104109 4.388468 5.693693 4.261066 3.682929 2.584668 3.811215 3.136221 1.795165 1.788650 0.000000 2.660677 1.021941 3.361610 3.351283 2.118484 4.354722 4.355397 2.154243 2.777016 4.053261 4.053579 4.716505 4.224247 5.299260 5.299921 4.225855 4.716844 0.000000 5.111929 2.774787 4.615335 3.590726 4.141517 5.644331 5.643994 2.154575 1.095067 3.964699 3.963993 6.406009 5.357795 6.270223 6.270174 5.357305 6.405491 2.673071 0.000000 5.697884 3.440712 4.318019 2.863432 4.500779 5.260389 5.259911 2.129432 1.092693 2.948369 2.947368 6.225031 5.053570 5.571790 5.571641 5.052609 6.224498 3.856706 1.868521 0.000000 C7H11NO 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 0 114.081 AuxInfo=1/0/N:9,6,7,4,8,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,9.1/rA:20O1NCCC3CCC3C3HHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s2s4;s8;s4;s4;s6;s6;s6;s7;s7;s7;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.4427259 1.3851598 1.1025662 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= 2926 NPrTT= 14757 LenC2= 2856 LenP2D= 10545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.537607099203 -402.472569193637 0.065037905566 -402.696928575427 -0.224359381790 -402.707937716169 -0.011009140741 -402.754598271318 -0.046660555149 -402.798952691271 -0.044354419953 -402.799246295649 -0.000293604378 -402.799334467132 -0.000088171483 -402.799344078598 -0.000009611465 -402.799419419642 -0.000075341044 -402.799419359389 0.000000060253 -402.799419543684 -0.000000184295 -402.799419576011 -0.000000032327 -402.799419590719 -0.000000014708 -402.799419590864 -0.000000000145 -402.799419590882 -0.000000000018 -402.799419590890 -0.000000000008 -402.799419591 17 4.007820331647e+02 -1.848601169733e+03 5.896985643745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21056126. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21055255. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 2.30D+02 1.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 6.09D+01 2.22D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.23D-01 4.94D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 2.96D-05 8.81D-04. 30 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 2.17D-09 8.58D-06. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 2.98D-13 7.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.689 7.365 80.003 0.004 -0.001 59.292 217.320 35.675 141.285 0.007 -0.003 88.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.500S 2018-03-23T11:21:09.000+01:00 -18.74276 -14.04349 -10.00295 -9.95889 -9.93172 -9.91347 -9.89163 -9.89162 -9.88990 -0.95606 -0.87763 -0.74848 -0.70071 -0.63742 -0.62447 -0.57703 -0.54520 -0.50451 -0.44167 -0.42326 -0.40910 -0.39117 -0.38871 -0.37130 -0.35863 -0.34570 -0.34273 -0.32939 -0.32047 -0.30867 -0.29631 -0.27351 -0.20815 -0.19614 -0.04234 -0.00249 0.06200 0.07589 0.09875 0.10522 0.12138 0.12213 0.12246 0.13685 0.15219 0.15278 0.15828 0.18308 0.19008 0.19295 0.19671 0.20716 0.22247 0.22699 0.25560 0.28052 0.28128 0.29535 0.30834 0.30971 0.32597 0.34292 0.36780 0.36784 0.37377 0.38936 0.40506 0.41981 0.42749 0.43710 0.45536 0.50053 0.51175 0.53472 0.54664 0.55613 0.61907 0.63141 0.67053 0.73735 0.74559 0.78873 0.81500 0.86317 0.87815 0.91102 0.94579 0.95329 0.95803 0.98824 1.06131 1.07096 1.10291 1.12905 1.13762 1.14725 1.20511 1.20697 1.25062 1.27633 1.38997 1.43861 1.72341 22.35838 22.45301 22.55965 22.62871 22.64167 22.67456 22.69045 31.48157 41.56924 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 O N C C C C C C C H H H H H H H H H H H -0.230224 -0.427760 0.211278 -0.599576 0.069003 -0.728424 -0.728425 0.532083 -0.741022 0.249507 0.249493 0.244952 0.221480 0.213999 0.213991 0.221468 0.244931 0.323610 0.224190 0.235445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.230224 -0.104150 0.211278 -0.100576 0.069003 -0.047993 -0.048036 0.532083 -0.281386 0.00000 -6.98712016e-01 -9.62933371e-01 2.64390583e-04 1.16688856e+02 7.36540852e+00 8.00032401e+01 3.65318214e-03 -1.26377415e-03 5.92923466e+01 -36.2141 -12.5948 -11.3658 0.0004 0.0005 0.0010 17.7997 143.0016 213.7538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.1974 142.9921 213.7534 226.2332 250.0060 284.0879 298.2241 339.7951 360.9895 479.7219 522.0834 567.4871 620.2826 635.6102 706.6504 713.0530 742.6207 859.2736 874.0579 879.6025 909.2046 952.5506 970.4869 980.3939 1016.9565 1109.8574 1157.7376 1219.6645 1235.2571 1239.1924 1292.1836 1321.3723 1326.3843 1378.7128 1397.6652 1441.6656 1462.1465 1462.4639 1470.6083 1479.7453 1489.3756 1661.5347 1687.9840 2977.8696 2980.0008 3012.9982 3065.5620 3072.5822 3076.4882 3088.7758 3092.9651 3111.4775 3219.9659 3554.5491 2.6712 5.3066 2.6480 1.0966 1.2499 2.8574 2.0056 2.7004 2.0121 2.4159 3.0416 3.8241 7.9278 1.1218 1.8947 4.2194 2.1306 1.3339 3.1997 2.1540 1.8565 1.3609 1.7121 1.7347 1.3470 1.5264 2.3126 2.0836 1.9879 3.0313 3.0737 1.5548 3.0967 1.1863 1.2098 1.2156 1.0855 1.0466 1.0496 1.0558 1.0596 7.4403 7.3818 1.0348 1.0355 1.0609 1.1033 1.1007 1.0998 1.1003 1.0995 1.0628 1.1143 1.0784 0.0018 0.0639 0.0713 0.0331 0.0460 0.1359 0.1051 0.1837 0.1545 0.3276 0.4885 0.7256 1.7971 0.2670 0.5575 1.2640 0.6923 0.5803 1.4403 0.9819 0.9042 0.7276 0.9501 0.9824 0.8207 1.1078 1.8263 1.8262 1.7871 2.7425 3.0238 1.5995 3.2099 1.3286 1.3924 1.4886 1.3673 1.3188 1.3374 1.3621 1.3848 12.1020 12.3922 5.4064 5.4180 5.6745 6.1089 6.1225 6.1330 6.1848 6.1974 6.0623 6.8067 8.0278 0.1989 2.8369 0.1942 0.0664 1.6580 5.8161 0.2543 3.7076 0.4718 10.2238 11.8865 0.6915 5.6737 61.6282 1.3204 9.7180 42.4304 117.2949 2.6126 4.0055 12.3689 0.7252 5.1052 1.2831 0.2416 2.0699 47.7244 14.6232 2.9617 116.2051 47.7157 6.7454 38.7705 16.9340 26.1726 1.9508 10.5938 2.5884 5.7459 14.5111 12.1363 521.6345 48.3113 31.5743 19.9265 14.7699 4.9774 21.7036 45.0454 5.3463 33.0720 1.7209 10.8442 24.2942 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 0.05 0.16 0.00 -0.06 -0.16 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.22 0.36 0.00 -0.22 0.36 0.17 -0.02 -0.18 0.28 0.03 0.01 0.14 0.00 -0.09 -0.14 0.00 -0.09 -0.28 -0.02 0.01 -0.17 0.01 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.33 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