Gaussian 09 GINC-KIMIK2027 CBGUSER 000259361 EM64L-G09RevD.01 21-Feb-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 98.08160000000001 0 1 AuxInfo=1/0/N:8,2,7,4,6,3,5,1/CRV:1.3,3.3,5.3,7.3/rA:17NCCCC3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s1s4;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31470.inp" -scrdir="/scratch/" chk=000259361.chk nprocshared=4 mem=7GB #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 000259361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 2 3 3 4 4 4 5 6 6 7 7 8 3 5 6 3 4 9 10 11 12 5 13 14 7 8 15 8 16 17 1.4752 1.4058 1.3931 1.556 1.5581 1.1021 1.102 1.109 1.1091 1.4884 1.1053 1.1055 1.3891 1.3999 1.0702 1.431 1.0684 1.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 3 3 3 4 4 9 1 1 1 2 2 11 2 2 2 5 5 13 1 1 4 1 1 8 5 5 8 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 6 6 4 9 10 9 10 10 2 11 12 11 12 12 5 13 14 13 14 14 4 7 7 8 15 15 8 16 16 7 17 17 113.8591 136.2022 109.9387 108.0229 110.5122 110.5173 110.4323 110.4365 106.937 103.2182 110.89 110.8866 111.9936 111.9846 107.8794 104.5834 111.2985 111.2861 111.5062 111.4912 106.7698 110.3165 107.8538 141.8296 106.2512 123.6782 130.0706 106.8111 127.3925 125.7964 109.1451 125.8268 125.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 13 13 14 14 1 1 4 4 1 1 15 15 5 5 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 3 3 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 2 11 12 2 11 12 4 7 4 7 8 15 8 15 1 11 12 1 11 12 1 11 12 5 13 14 5 13 14 5 13 14 1 7 1 7 1 7 8 16 8 16 7 17 7 17 6 17 6 17 0.0235 -120.0696 120.1043 179.9495 59.8564 -59.9696 -0.0427 179.9583 -179.9882 0.0128 -179.9458 0.0815 -0.0177 -179.9904 0.0034 119.3371 -119.3218 -120.9066 -1.573 119.7682 120.9216 -119.7447 1.5965 -0.0264 -120.5573 120.48 120.9334 0.4025 -118.5602 -120.9949 118.4741 -0.4886 0.0412 -179.9604 120.4337 -59.5678 -120.3285 59.67 -0.0025 179.9987 179.999 0.0002 0.016 -179.9894 179.9863 -0.0191 -0.0085 179.9969 179.9903 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2184 LenP2D= 8323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.72D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.01049 0.01223 0.01394 0.01834 0.01928 0.01955 0.02015 0.03026 0.03261 0.04924 0.05049 0.05580 0.05833 0.07450 0.07453 0.07980 0.08369 0.09498 0.11095 0.13970 0.16002 0.16027 0.21948 0.22570 0.23702 0.24817 0.25767 0.28007 0.32035 0.32690 0.32702 0.33090 0.33108 0.33453 0.33466 0.34073 0.36043 0.37256 0.37421 0.38677 0.40590 0.42505 0.46113 0.49513 RFO step: Lambda=-5.10796746D-06. 1 2 3 0.00114490 0.00000113 0.00000000 0.00000122 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.78091 2.63772 2.63079 2.96424 2.97778 2.08435 2.08434 2.09004 2.09002 2.85127 2.08996 2.09001 2.64807 2.65780 2.05705 2.73175 2.05899 2.06007 1.99894 2.35897 1.92527 1.87653 1.92543 1.92550 1.93279 1.93283 1.87138 1.80628 1.93224 1.93237 1.95508 1.95496 1.88323 1.81462 1.94045 1.94049 1.95399 1.95370 1.86253 1.92842 1.88299 2.47178 1.86540 2.13708 2.28071 1.86359 2.21123 2.20836 1.88753 2.19014 2.20552 -0.00007 -2.09778 2.09757 3.14096 1.04325 -1.04459 -0.00051 3.14127 3.14150 0.00010 -3.14136 0.00065 -0.00031 -3.14148 0.00059 2.08266 -2.08159 -2.10875 -0.02667 2.09226 2.11001 -2.09110 0.02784 -0.00086 -2.10636 2.10431 2.10383 -0.00166 -2.07418 -2.10566 2.07203 -0.00049 0.00084 -3.14104 2.09720 -1.04468 -2.09542 1.04589 0.00015 3.14149 -3.14116 0.00018 0.00040 -3.14147 3.14153 -0.00034 -0.00035 3.14153 3.14150 0.00019 -0.00031 -0.00087 0.00035 0.00038 -0.00001 -0.00007 -0.00007 -0.00002 -0.00002 0.00016 -0.00012 -0.00012 0.00011 -0.00013 -0.00039 -0.00015 -0.00052 -0.00034 0.00016 -0.00036 0.00020 -0.00022 0.00012 0.00012 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00010 -0.00005 -0.00004 0.00005 0.00005 0.00009 0.00017 -0.00009 -0.00008 -0.00013 -0.00007 0.00020 0.00014 -0.00031 0.00017 -0.00013 -0.00011 0.00024 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00008 0.00007 0.00010 -0.00008 -0.00009 -0.00006 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00009 -0.00010 0.00009 0.00009 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00037 -0.00086 -0.00058 0.00004 0.00066 -0.00003 -0.00003 -0.00003 -0.00003 0.00007 -0.00009 -0.00010 -0.00002 0.00013 0.00016 0.00019 0.00015 -0.00011 0.00094 -0.00116 0.00022 0.00025 -0.00034 -0.00034 -0.00018 -0.00018 0.00077 -0.00065 0.00044 0.00045 -0.00034 -0.00033 0.00043 -0.00038 -0.00009 -0.00008 -0.00015 -0.00015 0.00080 -0.00016 0.00050 -0.00034 -0.00029 -0.00065 0.00094 -0.00073 -0.00035 0.00108 0.00030 -0.00075 0.00044 -0.00005 0.00051 -0.00059 -0.00001 0.00055 -0.00056 0.00003 0.00004 0.00000 0.00002 -0.00010 -0.00005 -0.00006 -0.00002 0.00005 0.00000 0.00008 0.00032 0.00027 0.00035 -0.00021 -0.00026 -0.00018 -0.00003 0.00042 -0.00048 -0.00040 0.00005 -0.00085 0.00033 0.00078 -0.00012 0.00001 -0.00002 -0.00041 -0.00044 0.00041 0.00038 0.00003 -0.00001 0.00006 0.00002 0.00008 0.00003 0.00003 -0.00001 -0.00007 -0.00002 -0.00003 0.00002 -0.00103 -0.00224 0.00112 0.00196 0.00017 -0.00022 -0.00023 -0.00011 -0.00011 0.00075 -0.00036 -0.00036 0.00039 -0.00021 -0.00104 -0.00027 -0.00140 -0.00074 0.00015 -0.00104 0.00089 -0.00086 0.00105 0.00107 -0.00101 -0.00098 0.00074 0.00026 -0.00024 -0.00032 -0.00022 -0.00025 0.00072 -0.00038 -0.00094 -0.00088 0.00028 0.00029 0.00152 0.00082 -0.00081 -0.00002 -0.00033 -0.00058 0.00090 0.00100 -0.00200 0.00101 -0.00075 -0.00075 0.00150 -0.00032 -0.00009 -0.00063 0.00032 0.00055 0.00001 0.00008 0.00021 -0.00040 -0.00027 0.00027 -0.00041 0.00089 0.00021 0.00043 0.00018 0.00078 0.00157 0.00133 0.00192 -0.00066 -0.00091 -0.00031 -0.00039 -0.00001 -0.00073 -0.00024 0.00014 -0.00058 -0.00058 -0.00020 -0.00093 0.00021 -0.00001 -0.00101 -0.00122 0.00134 0.00113 -0.00045 0.00004 -0.00025 0.00025 -0.00115 -0.00056 -0.00039 0.00020 0.00100 0.00040 0.00051 -0.00009 -0.00140 -0.00311 0.00054 0.00199 0.00083 -0.00026 -0.00025 -0.00014 -0.00014 0.00082 -0.00046 -0.00046 0.00037 -0.00008 -0.00088 -0.00009 -0.00126 -0.00086 0.00109 -0.00220 0.00110 -0.00061 0.00071 0.00073 -0.00119 -0.00115 0.00151 -0.00039 0.00019 0.00013 -0.00057 -0.00059 0.00115 -0.00076 -0.00103 -0.00096 0.00013 0.00013 0.00233 0.00066 -0.00031 -0.00036 -0.00062 -0.00122 0.00184 0.00027 -0.00236 0.00209 -0.00045 -0.00149 0.00194 -0.00037 0.00043 -0.00122 0.00030 0.00110 -0.00055 0.00010 0.00026 -0.00040 -0.00025 0.00018 -0.00047 0.00083 0.00019 0.00048 0.00019 0.00085 0.00189 0.00160 0.00227 -0.00088 -0.00116 -0.00050 -0.00042 0.00041 -0.00122 -0.00064 0.00019 -0.00143 -0.00026 0.00057 -0.00105 0.00021 -0.00003 -0.00142 -0.00166 0.00175 0.00151 -0.00042 0.00003 -0.00019 0.00026 -0.00107 -0.00052 -0.00036 0.00019 0.00093 0.00038 0.00048 -0.00007 2.77951 2.63462 2.63132 2.96624 2.97861 2.08409 2.08409 2.08991 2.08989 2.85209 2.08951 2.08955 2.64843 2.65772 2.05617 2.73167 2.05774 2.05922 2.00003 2.35678 1.92638 1.87592 1.92614 1.92623 1.93160 1.93168 1.87290 1.80589 1.93243 1.93250 1.95451 1.95437 1.88439 1.81386 1.93942 1.93953 1.95412 1.95383 1.86486 1.92908 1.88268 2.47143 1.86478 2.13586 2.28255 1.86386 2.20888 2.21045 1.88708 2.18864 2.20746 -0.00044 -2.09735 2.09635 3.14127 1.04435 -1.04514 -0.00041 3.14153 3.14110 -0.00015 -3.14118 0.00019 0.00052 -3.14130 0.00107 2.08285 -2.08073 -2.10686 -0.02507 2.09453 2.10913 -2.09226 0.02734 -0.00129 -2.10595 2.10309 2.10319 -0.00147 -2.07562 -2.10592 2.07261 -0.00154 0.00105 -3.14107 2.09578 -1.04634 -2.09366 1.04740 -0.00027 3.14152 -3.14134 0.00045 -0.00067 3.14120 3.14117 -0.00015 0.00059 -3.14128 -3.14120 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000869 0.000157 0.004614 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.945105e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 2 3 3 4 4 4 5 6 6 7 7 8 3 5 6 3 4 9 10 11 12 5 13 14 7 8 15 8 16 17 1.4716 1.3958 1.3922 1.5686 1.5758 1.103 1.103 1.106 1.106 1.5088 1.106 1.106 1.4013 1.4064 1.0885 1.4456 1.0896 1.0901 -DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003 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 3 3 5 3 3 3 4 4 9 1 1 1 2 2 11 2 2 2 5 5 13 1 1 4 1 1 8 5 5 8 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 6 6 4 9 10 9 10 10 2 11 12 11 12 12 5 13 14 13 14 14 4 7 7 8 15 15 8 16 16 7 17 17 114.5306 135.1593 110.3101 107.5173 110.3192 110.3228 110.741 110.7432 107.2223 103.492 110.709 110.7169 112.0178 112.0108 107.9014 103.9699 111.1795 111.1821 111.9554 111.9387 106.7149 110.4902 107.8871 141.6227 106.8796 122.4456 130.6748 106.7758 126.6943 126.5298 108.1473 125.4855 126.3671 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 13 13 14 14 1 1 4 4 1 1 15 15 5 5 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 3 3 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 2 11 12 2 11 12 4 7 4 7 8 15 8 15 1 11 12 1 11 12 1 11 12 5 13 14 5 13 14 5 13 14 1 7 1 7 1 7 8 16 8 16 7 17 7 17 6 17 6 -0.0039 -120.1941 120.1818 179.9638 59.7737 -59.8505 -0.0294 179.9813 179.9948 0.0055 -179.9867 0.0375 -0.0179 -179.9938 0.0338 119.3279 -119.2661 -120.8223 -1.5282 119.8778 120.8947 -119.8112 1.5948 -0.0494 -120.6853 120.5678 120.5408 -0.095 -118.8419 -120.6455 118.7187 -0.0282 0.0483 -179.9682 120.1608 -59.8557 -120.0586 59.9249 0.0088 179.9943 -179.975 0.0105 0.023 180.0072 179.9962 -0.0197 -0.0198 -180.0038 -180.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,2,7,4,6,3,5,1/CRV:1.3,3.3,5.3,7.3/rA:17NCCCC3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s1s4;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.376375 0.000000 1.475221 1.555999 0.000000 2.375837 1.558124 2.519744 0.000000 1.405831 2.410566 2.414618 1.488372 0.000000 1.393103 3.767121 2.661531 3.614954 2.291905 0.000000 2.259089 3.799648 3.610199 2.719523 1.389123 2.306826 0.000000 2.234242 4.423426 3.703171 3.752623 2.264372 1.399860 1.431034 0.000000 3.137970 1.102076 2.199427 2.200284 3.168919 4.482871 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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 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 1 N 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 1.15925 0.83101 0.83517 0.69089 0.97413 0.97956 1.12174 0.09335 0.10792 0.41450 1.17429 0.81426 0.72683 0.62027 0.89933 0.82417 0.93731 0.15584 0.05315 0.24957 1.17433 0.81428 0.73587 0.62127 0.76380 0.90929 0.95794 0.05891 0.11631 0.22019 1.17422 0.81426 0.72402 0.64162 0.85904 0.89603 0.93708 0.09089 0.16138 0.23945 1.17438 0.81419 0.76177 0.29413 0.93978 0.77913 0.85491 -0.10889 -0.13987 0.22214 1.17431 0.81439 0.75417 0.43562 0.79268 0.95935 0.86576 0.04007 0.15149 0.27636 1.17428 0.81427 0.74312 0.51641 0.88776 0.93692 0.83541 0.05275 0.21364 0.27256 1.17436 0.81427 0.75351 0.47720 0.94142 0.87725 0.81376 0.18199 -0.02826 0.27916 0.51611 0.24891 0.51616 0.24881 0.51413 0.25627 0.51410 0.25636 0.51302 0.25103 0.51297 0.25116 0.52052 0.22513 0.52372 0.21759 0.52312 0.23053 2.4546 -0.7650 -0.0616 2.5718 -44.4430 -43.3813 -50.4544 -0.2925 -0.1535 -0.0015 1.6499 2.7116 -4.3615 -0.2925 -0.1535 -0.0015 -8.1947 -2.1581 -0.3738 -3.6305 -0.1988 0.5796 6.6182 -0.1484 0.1283 0.0159 -712.0238 -331.9111 -74.6808 -1.6978 7.3021 0.7118 0.1075 8.8118 0.1565 -175.0317 -141.3511 -71.8127 0.0842 2.6097 0.2123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,2,7,4,6,3,5,1/CRV:1.3,3.3,5.3,7.3/rA:17NCCCC3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s1s4;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.388149 0.000000 1.471596 1.568610 0.000000 2.387322 1.575776 2.536057 0.000000 1.395824 2.430549 2.412374 1.508825 0.000000 1.392152 3.776755 2.647452 3.631442 2.288096 0.000000 2.261299 3.831794 3.616806 2.748665 1.401296 2.309608 0.000000 2.247939 4.460740 3.710731 3.793974 2.285318 1.406447 1.445582 0.000000 3.146620 1.102989 2.208782 2.220519 3.189784 4.488103 4.551160 5.190761 0.000000 3.147162 1.102986 2.208825 2.220544 3.190546 4.488925 4.552195 5.191720 1.775830 0.000000 2.130715 2.232619 1.106004 3.295197 3.157310 3.022085 4.260237 4.189972 2.366434 2.962281 0.000000 2.130804 2.232522 1.105993 3.294682 3.157306 3.022592 4.260470 4.190316 2.962523 2.366382 1.788424 0.000000 3.149926 2.228339 3.296330 1.105960 2.178877 4.307796 3.168333 4.325570 2.365967 2.957651 3.800855 4.196987 0.000000 3.149124 2.228390 3.295548 1.105985 2.178689 4.307069 3.168378 4.325085 2.958354 2.366060 4.196857 3.799156 1.774809 0.000000 2.179234 4.411290 3.021965 4.554151 3.319229 1.088545 3.379633 2.271278 5.058159 5.058822 3.157080 3.157630 5.247910 5.246976 0.000000 3.317322 4.572136 4.601443 3.235807 2.230579 3.362292 1.089573 2.269795 5.238792 5.239868 5.258434 5.258618 3.435819 3.436263 4.407624 0.000000 3.301268 5.550420 4.742643 4.841932 3.340407 2.224091 2.268699 1.090144 6.266969 6.267996 5.151892 5.152303 5.315342 5.314884 2.749449 2.740551 0.000000 4.5011997 1.9892906 1.4166194 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2182 LenP2D= 8300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.69D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.276278119466 -326.313039037735 -0.036760918269 -326.405635425401 -0.092596387666 -326.416654793573 -0.011019368171 -326.429599796980 -0.012945003407 -326.429713082235 -0.000113285255 -326.429725946146 -0.000012863911 -326.429728150172 -0.000002204026 -326.429818116266 -0.000089966094 -326.429818044996 0.000000071270 -326.429818258265 -0.000000213269 -326.429818272922 -0.000000014656 -326.429818278292 -0.000000005371 -326.429818278387 -0.000000000094 -326.429818278390 -0.000000000003 -326.429818278395 -0.000000000005 -326.429818278 16 3.249469788380e+02 -1.476062221624e+03 4.657566400564e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12755012. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.65712771e-01 -3.00977417e-01 -2.42533888e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002133556 0.005228239 -0.000114298 0.009091392 -0.000757344 -0.000300319 -0.005055008 -0.005627438 0.000210806 0.004533669 0.010863251 -0.000040061 -0.000166795 -0.014523293 0.000019869 0.005574068 0.010401382 -0.000119086 0.001518952 -0.004851858 -0.000027470 0.000088609 -0.002613985 -0.000001743 0.000507921 -0.000559465 -0.000429886 0.000567695 -0.000557064 0.000454938 -0.000761046 0.000838153 0.001554299 -0.000840199 0.000868875 -0.001564353 0.000991846 0.000736381 -0.000051162 0.000965886 0.000704594 -0.000066989 -0.001322727 -0.012692988 0.000050420 -0.003669485 0.014340771 0.000073265 -0.014158334 -0.001798210 0.000351770 0.014523293 0.005033099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -326.431567006102 -326.431581581607 -0.000014575505 -326.431577377961 0.000004203646 -326.431586260062 -0.000008882101 -326.431662095433 -0.000075835371 -326.431662174012 -0.000000078579 -326.431662189274 -0.000000015262 -326.431662208878 -0.000000019604 -326.431662210868 -0.000000001990 -326.431662210888 -0.000000000020 -326.431662210898 -0.000000000010 -326.431662210896 0.000000000002 -326.431662211 12 3.247490904446e+02 -1.472572428353e+03 4.641239778371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12754690. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.029749 -9.941422 -9.911238 -9.910619 -9.906052 -9.904314 -9.874159 -9.871771 -0.894902 -0.741095 -0.694340 -0.636812 -0.606506 -0.544484 -0.507892 -0.469123 -0.446069 -0.439476 -0.371330 -0.370048 -0.362606 -0.341662 -0.340045 -0.327479 -0.318038 -0.302726 -0.286007 -0.190807 -0.165863 0.014642 0.047114 0.072702 0.080484 0.089756 0.116490 0.128563 0.137601 0.145859 0.152289 0.159354 0.184336 0.195833 0.215361 0.220894 0.235606 0.237273 0.252968 0.268274 0.280502 0.296678 0.308049 0.313045 0.327269 0.335782 0.355256 0.359075 0.364422 0.385066 0.409692 0.418442 0.434387 0.446293 0.468469 0.477179 0.489686 0.512499 0.550298 0.616892 0.630475 0.650588 0.659603 0.719261 0.831545 0.855178 0.895304 0.903435 0.939079 0.957261 0.978094 1.013749 1.021487 1.098966 1.121979 1.138110 1.191116 1.213424 1.225098 1.385818 1.397593 1.501943 22.368628 22.482418 22.531782 22.606098 22.620159 22.675934 22.753624 31.501888 22.045055 15.958981 15.956453 15.958559 15.957808 15.957489 15.957155 15.956399 1.804058 1.421782 1.604470 1.625518 1.622242 1.408140 1.404308 1.487180 1.182126 0.906604 1.013210 1.266586 1.457550 1.103791 1.487241 1.329067 1.331839 1.424737 1.127095 1.392943 1.226158 1.627601 1.359992 1.251410 1.019387 1.193461 1.210265 1.249181 1.215353 1.347904 1.234785 1.111098 1.304865 1.266488 1.632772 1.140180 1.194606 1.066874 1.290613 1.169791 1.777299 1.664042 1.145283 1.655642 1.082644 2.338463 1.609649 1.878998 1.253750 1.772390 1.205049 1.897902 2.484763 2.343576 1.496857 1.329789 2.534599 1.787846 2.036875 2.771383 2.679374 3.191771 2.230865 2.225084 2.718072 2.677764 2.950073 2.974067 2.904253 3.067745 3.047187 2.459020 2.610325 2.847106 2.602840 2.650145 2.739153 2.796386 2.658026 2.759831 3.466257 3.311521 57.409039 57.406915 57.411521 57.395565 57.397130 57.375163 57.383432 80.074807 3.247490904446D+02 PT185.800S 2018-02-21T04:11:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.207527 -0.455007 -0.372189 -0.537995 0.408331 -0.264201 -0.447099 -0.284662 0.234973 0.235029 0.229593 0.229541 0.235946 0.235872 0.254354 0.258686 0.246354 0.00000 -9.90431 -9.87416 -9.87177 -0.89490 -0.74110 -0.69434 -0.63681 -0.60651 -0.54448 -0.50789 -0.46912 -0.44607 -0.43948 -0.37133 -0.37005 -0.36261 -0.34166 -0.34004 -0.32748 -0.31804 -0.30273 -0.28601 -0.19081 -0.16586 0.01464 0.04711 0.07270 0.08048 0.08976 0.11649 0.12856 0.13760 0.14586 0.15229 0.15935 0.18434 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H 1S 2S 17 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 1 N 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 1.15923 0.83102 0.83587 0.68336 0.97691 0.98371 1.12125 0.09438 0.09979 0.41284 1.17432 0.81426 0.72632 0.63004 0.89462 0.81811 0.93601 0.15680 0.05828 0.24562 1.17433 0.81428 0.73613 0.62233 0.76448 0.90716 0.95966 0.05892 0.11744 0.22070 1.17426 0.81426 0.72368 0.65166 0.84892 0.89055 0.93647 0.09507 0.16237 0.23426 1.17439 0.81422 0.76068 0.30470 0.93256 0.78035 0.85354 -0.10896 -0.13224 0.22341 1.17433 0.81440 0.75343 0.44046 0.79192 0.94988 0.86550 0.03801 0.14517 0.27750 1.17431 0.81429 0.74159 0.53331 0.87816 0.92589 0.83356 0.05187 0.20595 0.27708 1.17438 0.81430 0.75180 0.49156 0.93172 0.87110 0.81181 0.17417 -0.02340 0.28099 0.51557 0.25044 0.51557 0.25047 0.51520 0.25342 0.51521 0.25341 0.51266 0.25213 0.51266 0.25215 0.51308 0.24337 0.51464 0.23896 0.51424 0.24948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.198366 -0.454380 -0.375422 -0.531498 0.397352 -0.250603 -0.436016 -0.278416 0.233990 0.233968 0.231377 0.231380 0.235208 0.235196 0.243548 0.246402 0.236280 0.00000 9.89393017e-01 -3.24721717e-01 -2.45329798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5148 -0.8254 -0.0624 2.6475 -44.5088 -43.3835 -50.6077 -0.2190 -0.1563 -0.0027 1.6578 2.7832 -4.4410 -0.2190 -0.1563 -0.0027 -7.7231 -2.5911 -0.3895 -3.1897 -0.4450 0.5888 6.9579 -0.4130 0.1200 0.0137 -718.9765 -333.8186 -74.9534 -1.6648 7.3203 0.0212 0.1291 8.9457 0.1652 -177.6217 -143.2723 -72.4899 0.0792 2.6567 0.0961 0 -326.4316622 3.349E-9 3.531E-4 1.2325534,2.0692315,-3.3017848,-0.162824,-0.1162307,-0.0020153 C01 [X(C7H9N1)] 0.989393 -0.3247217 -0.024533 @ 0.000500635 0.001269059 -0.000048629 0.000590008 -0.000017248 -0.000011843 -0.000732988 -0.000420194 0.000018480 0.000063083 0.000627911 0.000002149 0.000187461 -0.000967062 -0.000014573 -0.000622930 -0.000663614 0.000061131 -0.000532662 0.000087091 0.000041923 -0.000193712 0.000323936 -0.000025733 -0.000104815 0.000128590 0.000011510 -0.000100416 0.000128412 -0.000010743 0.000008340 0.000080934 -0.000025713 0.000004766 0.000086007 0.000032711 -0.000001941 -0.000210069 -0.000002992 -0.000005787 -0.000207066 0.000002109 0.000216809 0.000347237 -0.000004414 0.000383636 -0.000422603 -0.000010582 0.000340513 -0.000171322 -0.000014791 98.08160000000001 AuxInfo=1/0/N:8,2,7,4,6,3,5,1/CRV:1.3,3.3,5.3,7.3/rA:17NCCCC3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s1s4;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259361 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,2,7,4,6,3,5,1/CRV:1.3,3.3,5.3,7.3/rA:17NCCCC3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s1s4;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31775.inp" -scrdir="/scratch/" chk=000259361-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 000259361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 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 (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| 0.001274 0.000354 0.005050 0.001503 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.161682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 357.2676963833 98 228 98 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,2,7,4,6,3,5,1/CRV:1.3,3.3,5.3,7.3/rA:17NCCCC3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s1s4;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.388148 0.000000 1.471595 1.568610 0.000000 2.387322 1.575775 2.536057 0.000000 1.395823 2.430549 2.412374 1.508825 0.000000 1.392152 3.776755 2.647452 3.631442 2.288096 0.000000 2.261299 3.831794 3.616806 2.748666 1.401296 2.309608 0.000000 2.247939 4.460740 3.710731 3.793974 2.285318 1.406447 1.445582 0.000000 3.146620 1.102990 2.208782 2.220518 3.189784 4.488103 4.551161 5.190761 0.000000 3.147161 1.102986 2.208826 2.220545 3.190546 4.488925 4.552196 5.191721 1.775830 0.000000 2.130715 2.232619 1.106004 3.295197 3.157310 3.022085 4.260237 4.189972 2.366435 2.962281 0.000000 2.130803 2.232521 1.105993 3.294682 3.157305 3.022592 4.260470 4.190316 2.962523 2.366382 1.788425 0.000000 3.149926 2.228339 3.296330 1.105960 2.178877 4.307796 3.168333 4.325570 2.365967 2.957651 3.800855 4.196987 0.000000 3.149124 2.228390 3.295548 1.105986 2.178689 4.307069 3.168378 4.325085 2.958354 2.366061 4.196857 3.799156 1.774809 0.000000 2.179235 4.411290 3.021965 4.554151 3.319229 1.088546 3.379633 2.271278 5.058160 5.058822 3.157081 3.157630 5.247910 5.246976 0.000000 3.317322 4.572136 4.601443 3.235807 2.230578 3.362292 1.089573 2.269795 5.238792 5.239868 5.258434 5.258617 3.435818 3.436263 4.407624 0.000000 3.301268 5.550420 4.742643 4.841933 3.340408 2.224091 2.268699 1.090144 6.266969 6.267997 5.151893 5.152303 5.315342 5.314884 2.749449 2.740551 0.000000 C7H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,2,7,4,6,3,5,1/CRV:1.3,3.3,5.3,7.3/rA:17NCCCC3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s1s4;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 4.5011998 1.9892906 1.4166194 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= 2211 NPrTT= 11221 LenC2= 2182 LenP2D= 8300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.69D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.286758854699 -326.321679269045 -0.034920414347 -326.408529487723 -0.086850218677 -326.419153404874 -0.010623917151 -326.431481868022 -0.012328463148 -326.431570072637 -0.000088204615 -326.431582398698 -0.000012326060 -326.431583815919 -0.000001417221 -326.431662824646 -0.000079008727 -326.431662742803 0.000000081843 -326.431662958129 -0.000000215326 -326.431662973495 -0.000000015366 -326.431662977063 -0.000000003568 -326.431662977125 -0.000000000062 -326.431662977132 -0.000000000007 -326.431662977130 0.000000000002 -326.431662977 16 3.247490881898e+02 -1.472572428688e+03 4.641239811382e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12754854. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12751959. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.71D-15 1.85D-09 XBig12= 1.25D+02 6.90D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.71D-15 1.85D-09 XBig12= 3.13D+01 1.59D+00. 51 vectors produced by pass 2 Test12= 3.71D-15 1.85D-09 XBig12= 1.65D-01 7.82D-02. 51 vectors produced by pass 3 Test12= 3.71D-15 1.85D-09 XBig12= 3.43D-05 1.02D-03. 28 vectors produced by pass 4 Test12= 3.71D-15 1.85D-09 XBig12= 5.39D-09 9.65D-06. 3 vectors produced by pass 5 Test12= 3.71D-15 1.85D-09 XBig12= 2.80D-13 1.12D-07. 1 vectors produced by pass 6 Test12= 3.71D-15 1.85D-09 XBig12= 8.34D-17 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 236 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.135 -0.272 82.367 0.003 0.000 45.901 156.066 -1.875 153.750 0.008 -0.002 72.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.800S 2018-02-21T04:13:14.000+01:00 -14.02975 -9.94142 -9.91124 -9.91062 -9.90605 -9.90431 -9.87416 -9.87177 -0.89490 -0.74110 -0.69434 -0.63681 -0.60651 -0.54448 -0.50789 -0.46912 -0.44607 -0.43948 -0.37133 -0.37005 -0.36261 -0.34166 -0.34004 -0.32748 -0.31804 -0.30273 -0.28601 -0.19081 -0.16586 0.01464 0.04711 0.07270 0.08048 0.08976 0.11649 0.12856 0.13760 0.14586 0.15229 0.15935 0.18434 0.19583 0.21536 0.22089 0.23561 0.23727 0.25297 0.26827 0.28050 0.29668 0.30805 0.31304 0.32727 0.33578 0.35526 0.35908 0.36442 0.38507 0.40970 0.41844 0.43439 0.44629 0.46847 0.47718 0.48969 0.51250 0.55030 0.61689 0.63047 0.65059 0.65960 0.71926 0.83154 0.85518 0.89530 0.90343 0.93908 0.95726 0.97809 1.01375 1.02149 1.09897 1.12198 1.13811 1.19112 1.21342 1.22510 1.38582 1.39759 1.50194 22.36863 22.48242 22.53178 22.60610 22.62016 22.67593 22.75362 31.50189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.198375 -0.454387 -0.375418 -0.531499 0.397358 -0.250589 -0.436014 -0.278422 0.233992 0.233970 0.231380 0.231377 0.235212 0.235194 0.243541 0.246400 0.236282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.198375 0.013575 0.087339 -0.061093 0.397358 -0.007048 -0.189614 -0.042140 0.00000 9.90411540e-01 -3.22559590e-01 1.18766660e-04 9.41353711e+01 -2.71999031e-01 8.23670255e+01 2.57553706e-03 -3.90840446e-04 4.59007992e+01 -126.9002 -13.7951 -0.0004 -0.0002 0.0007 11.9048 19.2343 167.4783 209.2253 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 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 -126.8458 167.4733 209.2175 416.2334 598.5888 603.7487 616.9912 699.6851 708.0576 760.0090 778.0876 778.3958 856.0873 900.6391 908.5144 915.2192 1017.4279 1021.7602 1053.9540 1066.6090 1137.4548 1164.3107 1199.3665 1203.6520 1235.9474 1252.5256 1279.5374 1303.8535 1309.3481 1393.6363 1425.9083 1464.7190 1474.2746 1488.0783 1506.6433 1555.3184 2987.5380 2990.5972 3030.1417 3030.4716 3034.9410 3090.3105 3194.4244 3211.6513 3232.2118 1.6280 3.1414 3.0899 3.4814 5.2167 3.3153 3.6322 1.2215 5.9175 1.1351 4.5495 1.2688 1.3071 3.7891 3.1490 1.3315 1.4751 3.1737 1.7005 1.6196 2.5710 1.1960 1.1369 1.3388 1.0791 1.3981 1.9381 1.7329 2.0847 4.3639 3.7485 2.5062 1.1642 1.1337 1.1830 6.8396 1.0576 1.0597 1.1040 1.0620 1.1060 1.1055 1.0901 1.0979 1.1072 0.0154 0.0519 0.0797 0.3554 1.1013 0.7120 0.8147 0.3523 1.7479 0.3863 1.6228 0.4529 0.5644 1.8109 1.5314 0.6571 0.8997 1.9522 1.1129 1.0856 1.9598 0.9552 0.9635 1.1428 0.9712 1.2923 1.8696 1.7358 2.1058 4.9937 4.4904 3.1679 1.4908 1.4791 1.5822 9.7481 5.5618 5.5840 5.9723 5.7465 6.0023 6.2204 6.5539 6.6723 6.8153 0.6695 3.1050 5.7075 2.1230 2.8028 3.9370 0.3233 102.8595 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