Gaussian 09 GINC-KIMIK2024 CBGUSER 000094131 EM64L-G09RevD.01 21-Jun-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 90.0629 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:16NNN1CCCC2HHHHHHHHH/rB:s1;;s1;s4;s4;s1s3;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10115.inp" -scrdir="/scratch/" chk=000094131.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 2 4 7 15 16 7 5 6 8 9 10 11 12 13 14 1.3851 1.4832 1.3469 1.019 1.0191 1.1607 1.5218 1.5216 1.0974 1.0953 1.0956 1.0956 1.0952 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 15 1 1 1 5 5 6 4 4 4 9 9 10 4 4 4 12 12 13 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 7 15 16 16 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 115.1604 112.9054 123.4543 107.2743 107.526 106.6705 109.1178 108.8888 109.7769 111.7268 108.0591 109.254 110.5318 112.1546 110.8847 107.5739 107.852 107.6678 111.6439 110.2982 112.199 107.418 107.665 107.3954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 7 7 3 3 10 10 -1 -2 179.6212 estimate D2E/DX2|estimate D2E/DX2 180.0728 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 4 4 7 7 2 2 2 7 7 7 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 15 16 15 16 5 6 8 5 6 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 52.2677 -62.1413 -158.4533 87.1377 -153.3849 84.4276 -35.1366 60.9493 -61.2381 179.1977 176.3849 -63.5748 56.829 -63.1536 56.8867 177.2906 57.0649 177.1052 -62.491 -59.1228 -178.4727 61.8435 -179.7181 60.932 -58.7518 60.766 -58.5839 -178.2677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1803 LenP2D= 6864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.74D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00474 0.00480 0.00855 0.01020 0.01832 0.03988 0.04809 0.05558 0.05578 0.05699 0.05747 0.06102 0.07699 0.11016 0.15533 0.15885 0.15990 0.16002 0.16010 0.16062 0.16106 0.16714 0.17218 0.18190 0.23416 0.25440 0.30212 0.30376 0.33824 0.34141 0.34173 0.34177 0.34201 0.34214 0.34258 0.34864 0.44418 0.44845 0.50319 0.55679 1.19096 RFO step: Lambda=-4.52320958D-07. 1 2 3 0.00084145 0.00000109 0.00000000 0.00001717 0.00001713 0.00001713 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.67194 2.84497 2.56118 1.93003 1.93555 2.27185 2.91053 2.92298 2.09411 2.08645 2.08749 2.08581 2.09066 2.08818 2.08823 2.09284 2.02462 2.10012 1.99182 2.02185 2.04108 1.92584 1.94177 1.82634 1.95691 1.90220 1.90580 1.91321 1.94177 1.93853 1.88513 1.89496 1.88879 1.94934 1.92645 1.92806 1.87583 1.89356 1.88871 3.12742 3.17362 1.39034 -1.05706 -2.13101 1.70478 -2.84276 1.25682 -0.79900 0.69513 -1.48848 2.73888 3.06700 -1.13232 0.97294 -1.04122 1.04264 -3.13528 1.07081 -3.12851 -1.02324 -0.97809 -3.06387 1.13117 3.13897 1.05320 -1.03495 1.02902 -1.05676 3.13828 0.00005 0.00017 0.00000 -0.00011 -0.00012 0.00010 -0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 0.00000 -0.00005 0.00008 -0.00004 -0.00013 -0.00010 0.00020 -0.00005 -0.00002 0.00001 0.00007 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00007 -0.00004 0.00001 0.00006 0.00003 0.00002 -0.00007 -0.00003 0.00004 0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 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 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00012 0.00030 -0.00008 -0.00025 -0.00023 0.00027 -0.00010 0.00003 0.00017 -0.00008 0.00000 -0.00010 -0.00011 -0.00014 0.00002 -0.00024 0.00030 -0.00031 -0.00051 -0.00052 0.00157 0.00000 -0.00006 -0.00034 0.00049 0.00008 -0.00023 -0.00032 -0.00026 -0.00004 0.00012 0.00037 0.00015 -0.00068 -0.00010 -0.00007 0.00060 0.00013 0.00017 -0.00057 -0.00015 -0.00056 -0.00228 -0.00108 -0.00280 -0.00002 -0.00062 -0.00011 0.00039 -0.00020 0.00030 -0.00057 -0.00079 -0.00080 -0.00029 -0.00051 -0.00052 -0.00022 -0.00043 -0.00045 0.00076 0.00052 0.00042 0.00044 0.00020 0.00010 0.00018 -0.00006 -0.00016 0.00004 0.00039 0.00004 -0.00016 -0.00019 -0.00009 -0.00009 -0.00008 -0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 -0.00019 0.00016 -0.00020 0.00047 0.00059 0.00098 -0.00031 -0.00018 0.00010 0.00005 0.00020 0.00016 0.00002 0.00019 -0.00016 -0.00005 0.00000 -0.00001 -0.00003 -0.00019 0.00011 0.00000 0.00011 0.00000 -0.00036 -0.00029 0.00248 -0.00055 0.00183 -0.00120 -0.00070 -0.00040 -0.00056 -0.00010 0.00020 0.00005 0.00023 0.00030 0.00032 -0.00021 -0.00013 -0.00012 0.00016 0.00024 0.00025 -0.00041 -0.00027 -0.00022 0.00010 0.00024 0.00029 -0.00030 -0.00015 -0.00010 -0.00008 0.00069 -0.00005 -0.00041 -0.00042 0.00019 -0.00020 -0.00006 0.00015 -0.00006 0.00000 -0.00014 -0.00015 -0.00017 0.00001 -0.00040 0.00049 -0.00048 0.00002 0.00014 0.00264 -0.00031 -0.00024 -0.00023 0.00054 0.00028 -0.00008 -0.00030 -0.00007 -0.00020 0.00007 0.00037 0.00014 -0.00072 -0.00029 0.00004 0.00060 0.00024 0.00017 -0.00092 -0.00044 0.00190 -0.00280 0.00072 -0.00398 -0.00073 -0.00102 -0.00067 0.00029 0.00000 0.00034 -0.00034 -0.00049 -0.00049 -0.00050 -0.00064 -0.00064 -0.00005 -0.00020 -0.00020 0.00035 0.00026 0.00020 0.00054 0.00044 0.00039 -0.00011 -0.00021 -0.00026 2.67186 2.84566 2.56113 1.92962 1.93513 2.27204 2.91033 2.92292 2.09426 2.08639 2.08749 2.08568 2.09051 2.08801 2.08824 2.09244 2.02511 2.09964 1.99185 2.02199 2.04372 1.92553 1.94152 1.82611 1.95745 1.90248 1.90572 1.91292 1.94171 1.93833 1.88520 1.89533 1.88893 1.94862 1.92616 1.92810 1.87643 1.89379 1.88888 3.12650 3.17318 1.39224 -1.05986 -2.13030 1.70080 -2.84348 1.25580 -0.79968 0.69542 -1.48849 2.73922 3.06665 -1.13281 0.97246 -1.04172 1.04200 -3.13592 1.07076 -3.12870 -1.02344 -0.97774 -3.06362 1.13137 3.13951 1.05364 -1.03456 1.02890 -1.05697 3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000053 0.002772 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.487578e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 2 4 7 15 16 7 5 6 8 9 10 11 12 13 14 1.4139 1.5055 1.3553 1.0213 1.0242 1.2022 1.5402 1.5468 1.1082 1.1041 1.1047 1.1038 1.1063 1.105 1.105 -DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 4 1 1 15 1 1 1 5 5 6 4 4 4 9 9 10 4 4 4 12 12 13 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 7 15 16 16 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 119.911 116.0019 120.3279 114.123 115.8433 116.9454 110.3426 111.2551 104.6417 112.1226 108.9878 109.1942 109.619 111.2555 111.0699 108.0098 108.5732 108.2198 111.6887 110.3775 110.4697 107.4772 108.4927 108.2149 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 7 3 10 -1 179.188 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4 4 7 7 2 2 2 7 7 7 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 15 16 15 16 5 6 8 5 6 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 79.6606 -60.5649 -122.098 97.6765 -162.878 72.0104 -45.7796 39.8278 -85.2839 156.9261 175.726 -64.8774 55.7455 -59.6576 59.7391 -179.6381 61.3531 -179.2503 -58.6274 -56.0406 -175.5469 64.8111 179.8499 60.3436 -59.2984 58.9583 -60.5479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90.0629 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:16NNN1CCCC2HHHHHHHHH/rB:s1;;s1;s4;s4;s1s3;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 1.385107 0.000000 2.507567 3.306037 0.000000 1.483236 2.421863 3.545918 0.000000 2.448310 3.670125 3.847371 1.521761 0.000000 2.444702 3.141917 3.849179 1.521613 2.519006 0.000000 1.346927 2.277056 1.160654 2.493367 3.030188 3.027878 0.000000 2.122670 2.547747 4.497700 1.097387 2.134334 2.149609 3.375612 0.000000 3.406661 4.511948 4.858412 2.164371 1.095267 2.799536 4.063640 2.453946 0.000000 2.754585 4.116741 3.341909 2.184853 1.095609 2.775163 2.823123 3.067406 1.767655 0.000000 2.681967 3.804199 4.111169 2.169055 1.095601 3.473472 3.296270 2.494713 1.770784 1.768985 0.000000 2.706842 2.911924 4.155987 2.178102 3.479582 1.095215 3.332239 2.512342 3.801519 3.789703 4.321908 0.000000 3.403190 4.085513 4.846006 2.161558 2.778329 1.095615 4.052641 2.478528 2.611653 3.120681 3.791203 1.765855 0.000000 2.736902 3.620622 3.326316 2.185253 2.789989 1.095587 2.802737 3.079167 3.173136 2.597392 3.787119 1.768623 1.765899 0.000000 1.948085 1.018970 4.192400 2.554358 3.752831 3.490651 3.102335 2.245168 4.467899 4.429012 3.737819 3.291132 4.255789 4.187699 0.000000 1.951192 1.019069 3.633099 2.630937 4.069873 2.838654 2.697213 2.750470 4.791154 4.478837 4.431283 2.281061 3.767428 3.343400 1.634799 0.000000 3.3225650 2.2002062 1.8127742 -9.90312 -9.89762 -0.96673 -0.83779 -0.77854 -0.71998 -0.64430 -0.59075 -0.51453 -0.48355 -0.47854 -0.42351 -0.39380 -0.36441 -0.36113 -0.33600 -0.32835 -0.31782 -0.29769 -0.28808 -0.24086 -0.19705 -0.00886 0.02953 0.05294 0.07324 0.07642 0.10099 0.11505 0.12018 0.13297 0.14265 0.16017 0.16879 0.17647 0.18853 0.20398 0.21613 0.25137 0.26304 0.27645 0.29442 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-0.72851 -0.38623 -0.13083 0.37566 0.06597 0.41951 0.27430 -0.73184 0.14503 0.04026 -0.58083 -0.00185 0.14510 0.64469 -0.13123 -0.17143 0.17441 -0.21153 -0.05015 -0.37624 -0.17156 -0.52937 0.83556 -0.27135 0.40070 0.10541 -0.17059 0.90731 -0.66450 0.00172 -0.61893 -0.36873 1.03319 0.57892 -1.34369 0.25712 0.29348 0.47629 -0.80062 -0.11740 -0.57800 -0.65600 0.23314 0.14540 0.07007 0.01207 -0.00574 0.00046 0.02832 0.00850 -0.08033 0.05194 -0.03390 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.15910 0.83121 0.82582 0.64397 0.94231 0.88019 1.27582 0.07724 0.02233 0.43692 1.15946 0.83082 0.86182 0.79118 1.22478 0.82161 0.99034 0.50293 0.10496 0.17748 1.16034 0.82970 0.94354 0.72317 0.93715 0.88951 0.92309 0.17933 0.19709 0.25159 1.17438 0.81412 0.74007 0.52663 0.76208 0.92870 0.90091 0.05306 0.16635 0.04615 1.17420 0.81431 0.72623 0.68366 0.92940 0.88351 0.92064 0.20640 0.14090 0.20336 1.17420 0.81433 0.72644 0.67287 0.93395 0.92859 0.87178 0.22686 0.20902 0.10859 1.17438 0.81419 0.77341 0.18959 0.89041 0.87491 0.83943 0.16171 0.18384 0.18448 0.51994 0.25642 0.51271 0.27056 0.51134 0.25086 0.51205 0.24904 0.51577 0.27961 0.51223 0.26019 0.51097 0.24083 0.50919 0.20991 0.51229 0.22330 -5.7432 2.5045 -0.1522 6.2674 -50.9460 -41.5103 -42.3246 1.4269 -0.0744 -1.5053 -6.0190 3.4167 2.6024 1.4269 -0.0744 -1.5053 -10.9575 10.9861 3.9793 -7.8130 5.9777 3.9740 3.7270 2.3611 1.2595 -4.9783 -563.6616 -291.7274 -198.0283 14.8301 6.7922 -17.2427 5.4233 -3.8378 5.1850 -165.6830 -125.0541 -79.3603 -4.0105 -4.7755 -2.7091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:16NNN1CCCC2HHHHHHHHH/rB:s1;;s1;s4;s4;s1s3;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 1.413928 0.000000 2.557149 3.430321 0.000000 1.505494 2.527575 3.559523 0.000000 2.500165 3.809316 3.612292 1.540186 0.000000 2.519404 3.188874 4.217046 1.546774 2.561054 0.000000 1.355318 2.348684 1.202213 2.482743 2.878600 3.276445 0.000000 2.082772 2.649938 4.448473 1.108157 2.170446 2.178897 3.305556 0.000000 3.453669 4.653454 4.670340 2.175585 1.104103 2.801117 3.950965 2.508836 0.000000 2.808892 4.204350 3.097113 2.196821 1.104654 2.827116 2.685235 3.100136 1.787033 0.000000 2.733144 3.985909 3.688715 2.193808 1.103765 3.523284 3.032401 2.512741 1.792673 1.789135 0.000000 2.769663 2.917697 4.659541 2.209366 3.529246 1.106329 3.661139 2.534705 3.816681 3.845610 4.378448 0.000000 3.475168 4.156522 5.167320 2.191776 2.820307 1.105016 4.261850 2.524529 2.608359 3.186576 3.829748 1.783068 0.000000 2.819469 3.630416 3.795878 2.192973 2.813463 1.105046 3.111644 3.100439 3.155991 2.629147 3.828323 1.794612 1.790410 0.000000 2.054916 1.021326 4.141922 2.966851 4.176276 3.843357 3.072871 2.719567 4.956196 4.755518 4.150876 3.567521 4.677757 4.453785 0.000000 2.076262 1.024249 3.965475 2.861528 4.301506 3.005117 2.942542 3.007285 5.034071 4.640467 4.686116 2.410845 3.967361 3.430835 1.743631 0.000000 3.1520908 2.2358857 1.6552950 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1801 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.14D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -321.376235757252 -321.355399415755 0.020836341497 -321.500093885509 -0.144694469755 -321.527688004305 -0.027594118795 -321.563972920209 -0.036284915904 -321.565433039423 -0.001460119214 -321.565473723886 -0.000040684464 -321.565477313588 -0.000003589702 -321.565487095699 -0.000009782111 -321.565487090527 0.000000005172 -321.565487132132 -0.000000041605 -321.565487147242 -0.000000015110 -321.565487154616 -0.000000007374 -321.565487154785 -0.000000000170 -321.565487154787 -0.000000000002 -321.565487154788 0.000000000000 -321.565487155 16 3.205274299244e+02 -1.357846290969e+03 4.110650073772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8626266. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25954192e+00 9.85348497e-01 -5.98615511e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002304791 -0.020791269 0.015970647 0.005147803 0.037368699 -0.002893877 0.066016117 -0.054449599 -0.022870921 0.004058667 -0.026936426 -0.005989597 -0.005062970 -0.004989709 0.005382189 -0.009849183 0.000845128 -0.009232915 -0.067308272 0.041806796 0.023961162 0.003908443 0.008017544 0.004672425 -0.006127803 -0.001575072 -0.001204658 0.003835850 -0.003702957 -0.003223979 0.001444242 0.000916394 0.005382746 0.001169064 0.006829554 -0.004543275 -0.006102327 -0.000405353 -0.002540786 0.003962376 -0.004917410 0.000343341 0.002676928 0.009327028 0.013730443 0.004535856 0.012656651 -0.016942946 0.067308272 0.019884696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -321.582260732731 -321.582275654561 -0.000014921830 -321.582274951338 0.000000703222 -321.582276007943 -0.000001056605 -321.582276214884 -0.000000206941 -321.582276226127 -0.000000011243 -321.582276226309 -0.000000000182 -321.582276226314 -0.000000000005 -321.582276226321 -0.000000000007 -321.582276226 9 3.199467161321e+02 -1.345757253153e+03 4.055433502343e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8625338. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 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 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 -14.073591 -14.030640 -13.991581 -9.961444 -9.953437 -9.903509 -9.899461 -0.934857 -0.814165 -0.766360 -0.707644 -0.635990 -0.578976 -0.514071 -0.487877 -0.461950 -0.418827 -0.382238 -0.360195 -0.354917 -0.330938 -0.320728 -0.310528 -0.287089 -0.282758 -0.220369 -0.203484 -0.014328 0.032374 0.052851 0.055676 0.087767 0.101071 0.110840 0.115841 0.135461 0.142458 0.159860 0.165796 0.173721 0.177614 0.203553 0.210831 0.249383 0.266109 0.277224 0.293591 0.309692 0.322949 0.335860 0.372241 0.379804 0.388527 0.408142 0.440302 0.448032 0.480174 0.531506 0.547866 0.604495 0.648870 0.651117 0.728614 0.750720 0.801379 0.866891 0.888176 0.904685 0.935237 0.953174 0.979063 1.032786 1.062382 1.090149 1.108892 1.117081 1.169035 1.269920 1.314912 1.372061 1.382236 22.431414 22.505720 22.610885 22.619496 31.403580 31.436331 31.513078 22.049584 22.050423 22.048694 15.960702 15.951305 15.956786 15.956389 1.973633 2.209691 1.782761 1.701932 1.362055 1.496836 1.671101 1.316833 1.273376 1.042893 1.151555 1.106806 1.082912 1.225927 1.197449 1.318237 1.977990 1.509495 1.767554 1.830440 1.935026 1.737880 1.929014 1.717020 1.070212 1.131354 1.210239 1.580474 1.160782 1.017405 1.595835 1.335627 1.200727 1.098869 1.226275 1.633500 1.305343 1.466983 1.620032 1.268703 1.518024 1.261910 1.711730 1.851425 1.918395 1.728927 2.492658 2.024317 2.397268 1.455280 1.877141 1.937983 2.243114 1.989029 2.218366 2.265272 2.486898 2.522398 3.287911 3.910975 3.275470 3.078797 2.849344 3.039219 2.717808 2.661784 2.637626 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-0.01800 0.08880 -0.05028 -0.08169 -0.04222 -0.01488 -0.00924 0.01191 0.05671 -0.02798 -0.05523 0.01532 0.02247 0.00864 0.04329 0.04518 0.00473 -0.09302 -0.03411 0.04247 -0.04006 0.03123 -0.04999 0.03640 -0.06851 -0.06810 0.01374 -0.12255 -0.09781 0.12361 -0.21678 -0.04806 0.12033 -0.09308 0.14990 -0.01579 -0.01069 -0.05246 0.08155 0.11345 0.41864 -0.05702 0.71282 -0.09863 -0.78491 0.24496 0.00500 -0.16817 0.20606 -0.05317 -0.06227 0.50322 -0.22776 0.29999 0.40985 0.06908 0.01112 0.00010 -0.01177 -0.00007 -0.00091 0.01032 0.00056 0.00005 0.00147 0.00023 -0.00002 -0.00009 -0.00033 0.00039 -0.00522 -0.00190 0.01020 -0.02109 -0.00422 0.01294 -0.08712 -0.11015 -0.02732 0.05036 -0.03469 -0.01425 0.00385 -0.07859 0.01073 0.04471 0.01342 0.01631 0.00268 0.13871 -0.19380 -0.74531 -0.51230 -0.53830 -0.51485 -0.06116 0.47786 -0.40719 -1.07683 -0.29388 -0.25045 -0.09782 0.39639 0.22118 0.18709 -0.84455 -0.09190 0.43934 -0.49500 0.13844 -0.32522 0.13720 -0.07869 0.00559 0.02056 -0.26093 -0.18145 0.39057 -0.51643 -0.03700 0.78803 -0.06426 0.54989 -0.13547 0.25436 1.50873 0.13155 0.08516 -0.52725 0.07690 -1.21033 -0.18282 1.06240 -0.65313 0.31654 0.51777 -0.70789 -0.20150 0.25819 -0.54655 0.07560 0.09610 -0.19385 0.07948 0.00244 -0.00079 0.02428 0.00509 -0.08044 0.01361 -0.01566 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.15914 0.83128 0.82068 0.65610 0.93610 0.86225 1.27285 0.08501 0.03888 0.42875 1.15922 0.83133 0.83005 0.73987 1.28236 0.82279 0.97447 0.58396 0.12584 0.19524 1.16043 0.82965 0.94904 0.75402 0.90538 0.88980 0.91471 0.19302 0.20920 0.27469 1.17446 0.81413 0.74014 0.53710 0.75113 0.91337 0.89286 0.05920 0.12256 0.06091 1.17423 0.81434 0.72507 0.69695 0.92732 0.87116 0.91881 0.20998 0.13750 0.20736 1.17425 0.81436 0.72625 0.68006 0.92294 0.92171 0.86369 0.22003 0.21379 0.11953 1.17449 0.81425 0.78238 0.20875 0.87454 0.86417 0.81354 0.15933 0.16489 0.20062 0.51624 0.26506 0.50879 0.27333 0.50725 0.25194 0.50879 0.25481 0.51118 0.28579 0.50842 0.26880 0.50776 0.25779 0.49620 0.19544 0.49645 0.20767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C H H H H H H H H H -0.091058 -0.545116 -0.079938 -0.065869 -0.682717 -0.656607 -0.056965 0.218693 0.217881 0.240812 0.236395 0.203024 0.222781 0.234449 0.308362 0.295873 0.00000 -2.01800728e+00 1.25601181e+00 -2.33053717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1293 3.1925 -0.5924 6.0706 -51.0642 -40.0267 -41.3691 4.0956 -1.3048 0.3323 -6.9108 4.1266 2.7842 4.0956 -1.3048 0.3323 -8.3998 22.3361 -3.6212 -3.3262 7.4521 -3.6644 6.1990 5.0202 -1.4548 0.6600 -572.5963 -309.2004 -195.0295 19.4082 -40.1998 0.4804 32.6773 -39.6397 25.4191 -175.2143 -125.2164 -79.4427 11.7636 -15.8847 -0.3442 0 -321.5822762 4.162E-9 1.016E-4 -5.1380436,3.0680522,2.0699915,3.0449856,-0.9701184,0.2470613 C01 [X(C4H9N3)] -2.0180073 1.2560118 -0.2330537 @ 0.000188587 -0.000001095 0.000109524 -0.000122285 0.000428961 -0.000124709 0.000048674 -0.000087267 -0.000017021 -0.000258928 -0.000143789 -0.000093690 0.000037297 -0.000000558 0.000086290 -0.000037936 0.000046566 -0.000096011 -0.000061528 0.000078810 0.000001715 0.000000427 0.000042225 0.000009931 0.000019809 0.000022724 -0.000021019 0.000001484 0.000009579 -0.000003929 0.000013902 0.000026248 -0.000040162 0.000026082 -0.000023210 0.000063882 0.000040253 -0.000014752 0.000049854 -0.000000283 -0.000005379 0.000011504 0.000049623 -0.000192405 0.000020418 0.000054823 -0.000186660 0.000043423 90.0629 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:16NNN1CCCC2HHHHHHHHH/rB:s1;;s1;s4;s4;s1s3;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000094131 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0629 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:16NNN1CCCC2HHHHHHHHH/rB:s1;;s1;s4;s4;s1s3;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4010.inp" -scrdir="/scratch/" chk=000094131-Freq.chk nprocshared=8 mem=31GB #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 000094131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 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 (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| 0.000380 0.000105 0.017445 0.005124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.089181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 298.6849340258 88 204 88 27 27 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:16NNN1CCCC2HHHHHHHHH/rB:s1;;s1;s4;s4;s1s3;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 1.413927 0.000000 2.557149 3.430320 0.000000 1.505494 2.527575 3.559523 0.000000 2.500165 3.809316 3.612291 1.540186 0.000000 2.519405 3.188875 4.217046 1.546774 2.561053 0.000000 1.355319 2.348684 1.202213 2.482743 2.878600 3.276445 0.000000 2.082771 2.649937 4.448472 1.108156 2.170446 2.178896 3.305555 0.000000 3.453669 4.653453 4.670339 2.175584 1.104103 2.801116 3.950964 2.508836 0.000000 2.808892 4.204349 3.097113 2.196820 1.104653 2.827116 2.685235 3.100135 1.787032 0.000000 2.733143 3.985908 3.688714 2.193807 1.103766 3.523284 3.032400 2.512741 1.792673 1.789135 0.000000 2.769662 2.917696 4.659540 2.209366 3.529247 1.106330 3.661139 2.534705 3.816681 3.845611 4.378448 0.000000 3.475168 4.156522 5.167319 2.191776 2.820307 1.105016 4.261850 2.524529 2.608359 3.186576 3.829748 1.783068 0.000000 2.819469 3.630416 3.795877 2.192973 2.813462 1.105046 3.111643 3.100438 3.155991 2.629146 3.828323 1.794613 1.790410 0.000000 2.054915 1.021326 4.141922 2.966851 4.176276 3.843357 3.072870 2.719566 4.956196 4.755517 4.150876 3.567521 4.677757 4.453784 0.000000 2.076262 1.024249 3.965475 2.861528 4.301506 3.005117 2.942542 3.007284 5.034071 4.640467 4.686116 2.410844 3.967360 3.430835 1.743631 0.000000 C4H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:5,6,7,4,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:16NNN1CCCC2HHHHHHHHH/rB:s1;;s1;s4;s4;s1s3;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;; 3.1520913 2.2358860 1.6552953 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= 1830 NPrTT= 9219 LenC2= 1801 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.14D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -321.399056984441 -321.344234682817 0.054822301624 -321.512489151092 -0.168254468275 -321.544788783962 -0.032299632871 -321.579110065796 -0.034321281834 -321.582223367914 -0.003113302118 -321.582296192311 -0.000072824397 -321.582300768423 -0.000004576112 -321.582299899204 0.000000869219 -321.582299603456 0.000000295748 -321.582299960801 -0.000000357345 -321.582299970397 -0.000000009596 -321.582299974008 -0.000000003610 -321.582299974212 -0.000000000204 -321.582299974213 -0.000000000001 -321.582299974217 -0.000000000004 -321.582299974 16 3.199466360991e+02 -1.345757189101e+03 4.055433190015e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8625662. IVT= 43194 IEndB= 43194 NGot= 4160749568 MDV= 4153036889 LenX= 4153036889 LenY= 4153028704 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8620709. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.23D-15 1.96D-09 XBig12= 7.30D+01 3.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.23D-15 1.96D-09 XBig12= 5.00D+01 1.46D+00. 48 vectors produced by pass 2 Test12= 3.23D-15 1.96D-09 XBig12= 3.48D-01 9.86D-02. 48 vectors produced by pass 3 Test12= 3.23D-15 1.96D-09 XBig12= 7.78D-05 1.16D-03. 23 vectors produced by pass 4 Test12= 3.23D-15 1.96D-09 XBig12= 6.86D-09 1.76D-05. 3 vectors produced by pass 5 Test12= 3.23D-15 1.96D-09 XBig12= 2.20D-13 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.710 6.935 67.822 -3.570 -3.650 50.856 108.940 26.871 117.985 -15.088 -17.335 81.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT192.600S 2017-06-21T11:57:43.000+02:00 -14.07359 -14.03064 -13.99158 -9.96145 -9.95344 -9.90351 -9.89946 -0.93486 -0.81416 -0.76636 -0.70764 -0.63600 -0.57898 -0.51407 -0.48788 -0.46195 -0.41883 -0.38225 -0.36020 -0.35492 -0.33094 -0.32073 -0.31053 -0.28709 -0.28276 -0.22037 -0.20348 -0.01433 0.03236 0.05285 0.05566 0.08775 0.10106 0.11084 0.11584 0.13546 0.14245 0.15986 0.16579 0.17370 0.17761 0.20355 0.21083 0.24938 0.26608 0.27723 0.29359 0.30965 0.32292 0.33585 0.37223 0.37980 0.38850 0.40811 0.44027 0.44803 0.48015 0.53149 0.54787 0.60451 0.64882 0.65112 0.72863 0.75077 0.80137 0.86688 0.88817 0.90468 0.93522 0.95318 0.97905 1.03278 1.06238 1.09015 1.10889 1.11708 1.16903 1.26990 1.31491 1.37205 1.38225 22.43141 22.50571 22.61088 22.61949 31.40358 31.43633 31.51309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C H H H H H H H H H -0.090847 -0.545121 -0.079912 -0.066053 -0.682778 -0.656615 -0.057087 0.218754 0.217881 0.240835 0.236411 0.203040 0.222782 0.234474 0.308356 0.295880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N N C C C C -0.090847 0.059115 -0.079912 0.152701 0.012349 0.003681 -0.057087 0.00000 1.91226791e+00 1.32904778e+00 -5.30743272e-01 6.67103188e+01 6.93450115e+00 6.78220188e+01 -3.56973185e+00 -3.64995046e+00 5.08556635e+01 0.0001 0.0006 0.0007 4.7563 8.5627 16.5695 48.1781 136.0270 157.3679 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 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 48.0998 135.9636 157.3630 208.3677 241.8742 284.5416 332.3492 347.5307 377.7946 437.4630 472.1954 502.8234 629.5569 693.3759 873.1704 918.8264 937.9088 1046.3103 1133.9057 1146.3599 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