Gaussian 09 GINC-KIMIK2027 CBGUSER 000139134 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0736 0 1 AuxInfo=1/0/N:5,6,7,8,4,1,2,3/E:(2,3,4)(6,7,8)/CRV:2.2,3.2,4.2,6.1,7.1,8.1/rA:11N1N1N1CCC2C2C2HHH/rB:;;;s4;s1s4;s2s4;s3s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30645.inp" -scrdir="/scratch/" chk=000139134.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 000139134 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 12 12 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 4 5 5 5 6 7 8 5 6 7 8 9 10 11 1.1609 1.1609 1.1609 1.5402 1.48 1.48 1.48 1.0976 1.0976 1.0975 estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 7 8 8 9 10 11 10 11 11 108.4663 108.4602 108.4629 110.4621 110.4546 110.464 111.5413 111.5457 111.538 107.323 107.3221 107.3262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A13 A14 A15 A16 A17 A18 1 2 3 1 2 3 6 7 8 6 7 8 4 4 4 4 4 4 10 9 10 10 9 10 -1 -1 -1 -2 -2 -2 179.9449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9304 179.9374 179.9509 179.983 180.021 D1 D2 D3 D4 D5 D6 D7 D8 D9 6 6 6 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 10 11 9 10 11 9 10 11 60.0058 -59.9958 -179.9992 -59.9966 -179.9981 59.9985 -179.9993 59.9991 -60.0043 estimate D2E/DX2|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 47 100 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1444 LenP2D= 5686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.55D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.01031 0.01031 0.01059 0.04862 0.05727 0.05729 0.07304 0.07412 0.08875 0.09112 0.12529 0.16000 0.16040 0.25059 0.25232 0.25757 0.29298 0.33675 0.33952 0.33954 0.33994 0.34573 0.34626 1.09221 1.27210 1.27223 RFO step: Lambda=-1.87424567D-06. 1 2 3 0.00280468 0.00000886 0.00000000 0.00000774 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.25026 2.25027 2.25027 2.97579 2.81903 2.81908 2.81906 2.08093 2.08098 2.08093 1.91338 1.91323 1.91322 1.90781 1.90821 1.90792 1.90966 1.90975 1.90958 1.91152 1.91175 1.91153 3.10773 3.11379 3.11341 3.12672 3.12516 3.15455 1.04612 -1.04823 3.14064 -1.04811 3.14073 1.04641 3.14083 1.04648 -1.04784 0.00044 0.00043 0.00043 -0.00027 0.00000 0.00003 0.00000 0.00007 0.00007 0.00007 -0.00020 -0.00014 -0.00008 0.00018 0.00012 0.00012 -0.00008 -0.00009 -0.00011 0.00009 0.00010 0.00010 0.00045 -0.00002 0.00000 -0.00004 0.00006 0.00013 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00010 0.00010 0.00010 -0.00137 0.00024 0.00023 0.00023 -0.00004 -0.00004 -0.00004 -0.00017 -0.00013 -0.00012 0.00017 0.00011 0.00013 -0.00069 -0.00069 -0.00071 0.00069 0.00069 0.00069 0.00529 -0.00104 -0.00075 -0.00054 -0.00009 0.00111 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 0.00027 0.00027 0.00027 0.00074 -0.00019 -0.00016 -0.00020 0.00022 0.00022 0.00022 -0.00017 -0.00019 -0.00015 0.00024 0.00009 0.00019 0.00030 0.00027 0.00029 -0.00028 -0.00029 -0.00028 0.00034 0.00066 0.00020 -0.00001 0.00581 0.00573 0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00006 0.00037 0.00036 0.00036 -0.00063 0.00005 0.00007 0.00003 0.00018 0.00018 0.00017 -0.00034 -0.00032 -0.00027 0.00041 0.00021 0.00032 -0.00039 -0.00041 -0.00042 0.00041 0.00040 0.00041 0.00563 -0.00038 -0.00056 -0.00055 0.00572 0.00684 0.00002 0.00001 0.00002 -0.00007 -0.00009 -0.00008 -0.00010 -0.00012 -0.00010 2.25062 2.25063 2.25063 2.97516 2.81908 2.81915 2.81909 2.08111 2.08115 2.08110 1.91304 1.91291 1.91295 1.90822 1.90842 1.90824 1.90928 1.90934 1.90915 1.91193 1.91215 1.91194 3.11336 3.11341 3.11286 3.12618 3.13089 3.16139 1.04614 -1.04823 3.14066 -1.04818 3.14064 1.04634 3.14073 1.04636 -1.04794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000169 0.007941 0.002804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525576e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 4 5 5 5 6 7 8 5 6 7 8 9 10 11 1.1908 1.1908 1.1908 1.5747 1.4918 1.4918 1.4918 1.1012 1.1012 1.1012 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 7 8 8 9 10 11 10 11 11 109.6287 109.6201 109.6192 109.3097 109.3326 109.3156 109.4157 109.4207 109.4106 109.5222 109.5352 109.5228 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A13 A14 A15 A16 A17 1 2 3 1 2 6 7 8 6 7 4 4 4 4 4 10 9 10 10 9 -1 -1 -1 -2 -2 178.06 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 178.4068 178.3854 179.1481 179.0586 D1 D2 D3 D4 D5 D6 D7 D8 6 6 6 7 7 7 8 8 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 10 11 9 10 11 9 10 59.9383 -60.0593 179.9455 -60.0521 179.9504 59.9552 179.9562 59.9586 -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 0 102.0736 AuxInfo=1/0/N:5,6,7,8,4,1,2,3/E:(2,3,4)(6,7,8)/CRV:2.2,3.2,4.2,6.1,7.1,8.1/rA:11N1N1N1CCC2C2C2HHH/rB:;;;s4;s1s4;s2s4;s3s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 4.339167 0.000000 4.339301 4.339757 0.000000 2.640874 2.640848 2.640867 0.000000 3.452422 3.452255 3.452370 1.540200 0.000000 1.160905 3.449366 3.449267 1.479970 2.450824 0.000000 3.449382 1.160891 3.449573 1.479957 2.450721 2.431456 0.000000 3.449476 3.449648 1.160864 1.480004 2.450800 2.431384 2.431513 0.000000 3.532805 3.532484 4.489277 2.195067 1.097587 2.719851 2.719655 3.420044 0.000000 3.532896 4.489177 3.532743 2.195101 1.097558 2.719826 3.419979 2.719808 1.768256 0.000000 4.489259 3.532604 3.532784 2.194992 1.097541 3.419986 2.719601 2.719727 1.768232 1.768256 0.000000 2.1171958 2.1167835 1.4961823 -9.99739 -9.99735 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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 -14.06466 -14.06466 -14.06465 -10.07598 -9.99740 -9.99739 -9.99735 -9.95983 -0.91579 -0.89674 -0.89673 -0.83544 -0.68264 -0.59339 -0.59337 -0.47734 -0.41071 -0.41070 -0.37144 -0.37143 -0.35529 -0.35180 -0.35179 -0.34562 -0.33924 -0.33923 -0.33829 -0.07917 -0.07792 -0.07789 -0.03450 -0.03448 0.00454 0.00651 0.06822 0.06824 0.09800 0.10744 0.13941 0.13943 0.22664 0.22667 0.23695 0.24098 0.24099 0.26726 0.28568 0.28570 0.33251 0.35858 0.35860 0.39466 0.39781 0.39784 0.42345 0.50163 0.50166 0.50374 0.54965 0.60126 0.60133 0.63317 0.63325 0.64025 0.64478 0.77280 0.77281 0.83876 0.87522 0.97656 0.97661 1.04647 1.04649 1.05381 1.21535 1.25843 1.27872 1.27876 22.34718 22.52591 22.53001 22.53002 22.56973 31.44023 31.44042 31.44043 -0.00844 0.59291 0.00255 0.00000 0.00016 0.00015 -0.00015 0.00000 -0.05485 0.01328 -0.09346 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0.08632 0.02437 0.01625 -0.00203 -0.00331 -0.00350 -0.00178 0.00316 0.00229 0.00016 0.00016 -0.00046 -0.00086 -0.00028 0.00197 0.00125 0.00355 0.00164 0.00157 -0.00063 -0.01067 0.02005 -0.00462 -0.01198 0.05067 0.02243 -0.15665 -0.03824 -0.02430 -0.01117 0.05784 0.04164 0.00002 0.00069 0.02765 -0.04963 -0.11545 0.15945 -0.02405 0.03915 -0.23050 -0.35255 -0.00183 -0.00587 0.05181 -0.95515 0.67477 1.88051 -0.56583 -0.02958 -0.20941 0.51504 -0.49775 -0.75210 -0.50030 -0.32485 -0.26649 0.62081 -0.87492 -0.42140 0.00254 0.27060 0.14511 -0.12780 -0.06644 -0.17331 0.42867 0.54195 -0.15272 -0.36916 0.04269 0.30329 0.22376 0.00036 0.26356 -0.47834 -1.40958 -0.71964 0.01423 -0.18003 2.43715 -0.53580 0.80284 0.16757 0.17109 0.64013 -0.34195 -0.05259 -0.13113 0.04581 0.07460 0.08849 -0.00142 -0.03135 -0.02207 0.00004 0.00000 0.00000 -0.00017 -0.00011 0.00008 -0.00039 -0.00042 0.01315 0.00167 0.00131 0.03514 0.12148 0.04056 0.00636 0.09857 -0.23479 0.09413 0.03608 -0.01881 -0.01522 -0.07968 0.03587 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-0.11776 0.14383 0.42838 0.54168 -0.24353 0.31629 0.24056 -0.19031 0.22307 -0.00100 0.28253 0.46789 -1.40947 -0.71936 0.14938 0.10280 -0.75507 2.37760 0.80559 0.16747 0.17170 -0.61613 -0.38409 -0.05260 -0.13121 0.04159 -0.07687 0.08852 0.00159 0.03476 -0.01623 -0.00001 0.00004 0.00000 -0.00017 0.00006 0.00010 -0.00040 -0.00042 0.01315 0.00030 -0.00210 0.03515 0.12149 -0.02578 0.03193 0.09856 0.19893 0.15627 -0.00174 0.04063 -0.01517 0.00874 -0.08693 0.00000 0.01529 -0.00941 -0.02486 -0.01514 0.00093 -0.00209 0.05838 0.04837 0.00802 0.00004 -0.00920 0.00402 -0.02682 0.04098 -0.11044 -0.10387 -0.05159 -0.02073 0.00071 0.09231 -0.00571 -0.07818 0.05164 -0.01950 0.07330 0.00087 -0.00060 -0.00008 -0.00029 -0.01018 -0.09647 -0.14829 -0.02404 0.09023 0.09726 0.00545 0.00067 -0.00222 -0.00095 -0.03688 -0.00001 -0.07483 0.00154 0.11237 0.23083 -0.16792 0.07991 0.80480 0.88257 -0.74713 0.31270 -0.13776 0.00605 -0.18260 0.02437 0.01626 0.00388 -0.00012 -0.00351 -0.00222 0.00042 -0.00364 0.00016 -0.00046 0.00016 -0.00086 -0.00161 -0.00142 0.00095 0.00355 0.00164 -0.00024 0.00168 -0.01067 0.02005 -0.00806 0.00999 0.05067 0.12444 0.09777 -0.00194 0.04526 -0.01102 0.00713 -0.07091 0.00000 0.02361 -0.01454 -0.04960 -0.11767 -0.05798 0.14896 0.17987 0.14897 -0.35247 -0.00181 0.04829 -0.02132 -0.95495 0.67534 -1.43059 -1.34549 0.19636 0.07891 0.51534 0.90023 -0.05613 -0.49946 0.39338 -0.14865 0.62096 0.80251 -0.54707 -0.00080 -0.00948 -0.30632 -0.12770 0.18263 0.02975 0.42904 0.54220 0.39550 0.05226 -0.28561 -0.11472 0.22141 0.00099 -0.54640 0.01107 -1.40949 -0.71911 -0.16349 0.07736 -1.68193 -1.84352 0.80288 0.16751 0.17217 -0.02386 0.72544 -0.05260 -0.13116 -0.08749 0.00253 0.08852 0.00312 -0.00353 0.03810 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.16046 0.82954 0.95977 0.74288 0.80730 1.06186 0.84319 0.19026 0.14225 0.18701 1.16046 0.82954 0.95977 0.74288 0.98163 0.88751 0.84321 0.15738 0.17510 0.18699 1.16046 0.82954 0.95977 0.74285 1.01490 0.85427 0.84321 0.15111 0.18140 0.18699 1.17423 0.81401 0.73621 0.53459 0.85918 0.85917 0.94080 -0.03568 -0.03567 -0.09534 1.17421 0.81433 0.72674 0.74046 0.96537 0.96538 0.79391 0.22041 0.22038 0.06827 1.17453 0.81381 0.77393 0.31108 0.81498 0.92244 0.82307 0.22277 0.11997 0.21215 1.17453 0.81381 0.77393 0.31108 0.88858 0.84884 0.82308 0.15237 0.19042 0.21216 1.17453 0.81381 0.77392 0.31110 0.90262 0.83482 0.82309 0.13893 0.20377 0.21215 0.50737 0.23241 0.50737 0.23239 0.50738 0.23239 -0.0002 0.0009 -3.7029 3.7029 -55.9764 -55.9720 -41.3468 -0.0005 0.0004 -0.0010 -4.8780 -4.8736 9.7516 -0.0005 0.0004 -0.0010 -4.5632 19.9704 1.4253 4.5627 -19.9666 -6.5657 0.0002 -0.0007 -6.5597 0.0005 -544.1350 -543.9794 -223.7161 0.0013 -2.5010 -0.0052 10.9459 0.0003 0.0020 -181.3424 -119.0255 -119.0032 -10.9484 2.5022 -0.0002 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:5,6,7,8,4,1,2,3/E:(2,3,4)(6,7,8)/CRV:2.2,3.2,4.2,6.1,7.1,8.1/rA:11N1N1N1CCC2C2C2HHH/rB:;;;s4;s1s4;s2s4;s3s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 4.400370 0.000000 4.395826 4.397188 0.000000 2.682123 2.682269 2.682271 0.000000 3.519129 3.521627 3.522010 1.574720 0.000000 1.190784 3.481422 3.480537 1.491767 2.506663 0.000000 3.483307 1.190791 3.481794 1.491792 2.506551 2.433636 0.000000 3.481439 3.480842 1.190790 1.491781 2.506528 2.433972 2.433737 0.000000 3.569681 3.573627 4.547204 2.201183 1.101181 2.748402 2.749168 3.454499 0.000000 3.569456 4.546958 3.572356 2.201266 1.101205 2.749461 3.454583 2.748482 1.798805 0.000000 4.544889 3.571968 3.574199 2.201117 1.101181 3.454550 2.748312 2.748942 1.798930 1.798812 0.000000 2.0571653 2.0544806 1.4641508 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1441 LenP2D= 5659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.70D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -355.867701009995 -355.678721400567 0.188979609428 -355.871584508191 -0.192863107624 -356.008779705763 -0.137195197572 -356.009097214391 -0.000317508628 -356.009218870151 -0.000121655760 -356.009221115269 -0.000002245117 -356.009221166874 -0.000000051605 -356.009210173196 0.000010993678 -356.009210156893 0.000000016303 -356.009210184034 -0.000000027141 -356.009210190033 -0.000000005998 -356.009210191812 -0.000000001779 -356.009210191930 -0.000000000119 -356.009210191932 -0.000000000001 -356.009210192 15 3.546258563140e+02 -1.405616613723e+03 4.061177916826e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.70612643e-05 3.71917435e-04 -1.45683096e+00 1 2 3 4 5 6 7 8 9 10 11 7 7 7 6 6 6 6 6 1 1 1 -0.004754569 -0.063338248 0.019718941 -0.052505757 0.035789321 0.019743695 0.057314980 0.027590620 0.019750595 0.000046776 0.000010265 -0.002637925 -0.000036743 -0.000004501 -0.023382079 0.004380198 0.058598351 -0.013337241 0.048568911 -0.033123293 -0.013335060 -0.053049362 -0.025530173 -0.013373841 -0.003864645 -0.001874910 0.002292599 0.003565438 -0.002426245 0.002275892 0.000334772 0.004308814 0.002284423 0.063338248 0.027425798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -356.016057606062 -356.016301683067 -0.000244077005 -356.016305807876 -0.000004124809 -356.016306994249 -0.000001186373 -356.016307238490 -0.000000244241 -356.016307258692 -0.000000020202 -356.016307260034 -0.000000001342 -356.016307260881 -0.000000000847 -356.016307260883 -0.000000000003 -356.016307260883 0.000000000000 -356.016307261 10 3.541609596789e+02 -1.396973756669e+03 4.021111053300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 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 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 -14.069637 -14.069636 -14.069608 -10.079677 -10.002358 -10.002343 -10.002302 -9.965128 -0.905163 -0.884566 -0.884549 -0.826861 -0.682515 -0.588631 -0.588538 -0.469642 -0.414037 -0.413995 -0.366590 -0.366531 -0.356925 -0.349545 -0.349453 -0.338526 -0.336864 -0.336766 -0.335613 -0.087732 -0.086075 -0.085861 -0.047143 -0.046828 -0.005313 -0.004626 0.064748 0.065090 0.093722 0.096666 0.134418 0.134501 0.214389 0.214502 0.233139 0.236101 0.236158 0.265842 0.289152 0.289179 0.313321 0.355736 0.355898 0.396453 0.397991 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-1.91950 -1.51084 0.21779 0.10023 -0.40642 -0.53755 -0.04938 0.03016 -0.07932 -0.13958 0.06474 -0.02037 -0.02958 0.00085 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.16053 0.82950 0.96514 0.76229 0.80368 1.03983 0.83683 0.20205 0.15001 0.19810 1.16053 0.82950 0.96515 0.76220 0.96500 0.87820 0.83714 0.16651 0.18559 0.19791 1.16053 0.82950 0.96517 0.76220 0.99609 0.84707 0.83715 0.15966 0.19246 0.19788 1.17430 0.81400 0.73510 0.55422 0.84940 0.84943 0.92914 -0.02777 -0.02785 -0.06464 1.17427 0.81432 0.72964 0.74592 0.96329 0.96327 0.77284 0.21014 0.21018 0.06987 1.17459 0.81385 0.77827 0.32760 0.80200 0.91076 0.81164 0.22502 0.10630 0.21176 1.17459 0.81385 0.77824 0.32791 0.87626 0.83631 0.81183 0.14410 0.18758 0.21166 1.17459 0.81385 0.77824 0.32783 0.89058 0.82198 0.81185 0.12842 0.20332 0.21161 0.50579 0.23793 0.50578 0.23792 0.50579 0.23796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C H H H 0.052038 0.052262 0.052295 0.214685 -0.653728 -0.161791 -0.162318 -0.162260 0.256274 0.256293 0.256250 0.00000 -1.08472417e-03 6.51882430e-04 -1.49226248e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0028 0.0017 -3.7930 3.7930 -56.1848 -56.1955 -41.6591 0.0148 -0.0036 -0.0144 -4.8384 -4.8490 9.6874 0.0148 -0.0036 -0.0144 -4.5673 19.8792 0.5738 4.5373 -19.8702 -7.0737 -0.0095 -0.0282 -7.0335 0.0119 -555.8582 -556.3292 -234.6985 0.2065 -2.5838 0.2934 10.5759 -0.0763 -0.2039 -185.3183 -122.4691 -122.4457 -10.9401 2.4568 0.0676 0 -356.0163073 3.08E-9 2.131E-4 -3.597213,-3.6051251,7.2023382,0.0109705,-0.0026569,-0.0107128 C01 [X(C5H3N3)] -0.0010847 0.0006519 -1.4922625 @ -0.000123653 -0.000361803 0.000298446 -0.000350995 0.000199640 0.000139840 0.000346121 0.000239532 0.000100779 -0.000121287 0.000113808 0.000115005 -0.000010270 -0.000042578 0.000079805 0.000243338 0.000265663 -0.000551678 0.000323238 -0.000127711 -0.000223249 -0.000302236 -0.000294513 -0.000146892 -0.000087082 -0.000039619 0.000056587 0.000079039 -0.000053227 0.000058278 0.000003788 0.000100807 0.000073079 102.0736 AuxInfo=1/0/N:5,6,7,8,4,1,2,3/E:(2,3,4)(6,7,8)/CRV:2.2,3.2,4.2,6.1,7.1,8.1/rA:11N1N1N1CCC2C2C2HHH/rB:;;;s4;s1s4;s2s4;s3s4;s5;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000139134 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0736 0 1 AuxInfo=1/0/N:5,6,7,8,4,1,2,3/E:(2,3,4)(6,7,8)/CRV:2.2,3.2,4.2,6.1,7.1,8.1/rA:11N1N1N1CCC2C2C2HHH/rB:;;;s4;s1s4;s2s4;s3s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2964.inp" -scrdir="/scratch/" chk=000139134-Freq.chk nprocshared=4 mem=3GB #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 000139134 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 12 12 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000537 0.000212 0.004844 0.001889 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.181263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 284.6853933550 86 204 86 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:5,6,7,8,4,1,2,3/E:(2,3,4)(6,7,8)/CRV:2.2,3.2,4.2,6.1,7.1,8.1/rA:11N1N1N1CCC2C2C2HHH/rB:;;;s4;s1s4;s2s4;s3s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 4.400370 0.000000 4.395826 4.397187 0.000000 2.682124 2.682269 2.682271 0.000000 3.519129 3.521627 3.522010 1.574720 0.000000 1.190784 3.481422 3.480536 1.491767 2.506664 0.000000 3.483307 1.190791 3.481794 1.491792 2.506551 2.433636 0.000000 3.481439 3.480841 1.190789 1.491781 2.506528 2.433972 2.433736 0.000000 3.569681 3.573627 4.547203 2.201182 1.101181 2.748402 2.749167 3.454499 0.000000 3.569456 4.546958 3.572356 2.201266 1.101204 2.749461 3.454583 2.748482 1.798805 0.000000 4.544889 3.571968 3.574199 2.201117 1.101180 3.454550 2.748312 2.748942 1.798929 1.798812 0.000000 C5H3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:5,6,7,8,4,1,2,3/E:(2,3,4)(6,7,8)/CRV:2.2,3.2,4.2,6.1,7.1,8.1/rA:11N1N1N1CCC2C2C2HHH/rB:;;;s4;s1s4;s2s4;s3s4;s5;s5;s5;/rC:;;;;;;;;;;; 2.0571653 2.0544807 1.4641510 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= 1485 NPrTT= 7927 LenC2= 1441 LenP2D= 5659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.70D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -355.876419899082 -355.634003511814 0.242416387267 -355.837106408285 -0.203102896471 -356.013936972141 -0.176830563856 -356.016046299515 -0.002109327374 -356.016233964440 -0.000187664925 -356.016303266824 -0.000069302384 -356.016304311344 -0.000001044520 -356.016304471848 -0.000000160504 -356.016303933266 0.000000538582 -356.016304524635 -0.000000591368 -356.016304520442 0.000000004192 -356.016304529062 -0.000000008620 -356.016304529433 -0.000000000370 -356.016304529446 -0.000000000014 -356.016304529 15 3.541609819998e+02 -1.396973807065e+03 4.021111271806e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 402653184 MDV= 395611842 LenX= 395611842 LenY= 395604005 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7924769. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.42D-15 2.78D-09 XBig12= 1.01D+02 3.97D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.42D-15 2.78D-09 XBig12= 1.23D+02 2.75D+00. 33 vectors produced by pass 2 Test12= 4.42D-15 2.78D-09 XBig12= 9.65D-01 3.09D-01. 33 vectors produced by pass 3 Test12= 4.42D-15 2.78D-09 XBig12= 1.30D-03 7.14D-03. 24 vectors produced by pass 4 Test12= 4.42D-15 2.78D-09 XBig12= 3.73D-07 1.15D-04. 5 vectors produced by pass 5 Test12= 4.42D-15 2.78D-09 XBig12= 3.07D-11 1.31D-06. 3 vectors produced by pass 6 Test12= 4.42D-15 2.78D-09 XBig12= 3.79D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 164 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.924 0.001 65.823 -0.008 -0.017 48.863 131.810 0.003 131.415 -0.038 -0.093 77.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT149S 2017-07-12T07:48:09.000+02:00 -14.06964 -14.06964 -14.06961 -10.07968 -10.00236 -10.00234 -10.00230 -9.96513 -0.90516 -0.88457 -0.88455 -0.82686 -0.68251 -0.58863 -0.58854 -0.46964 -0.41404 -0.41399 -0.36659 -0.36653 -0.35692 -0.34955 -0.34945 -0.33853 -0.33686 -0.33677 -0.33561 -0.08773 -0.08608 -0.08586 -0.04714 -0.04683 -0.00531 -0.00463 0.06475 0.06509 0.09372 0.09667 0.13442 0.13450 0.21439 0.21450 0.23314 0.23611 0.23616 0.26584 0.28913 0.28920 0.31332 0.35573 0.35591 0.39645 0.39800 0.39844 0.42543 0.48829 0.48864 0.49859 0.54233 0.59040 0.59088 0.62545 0.62628 0.64177 0.64429 0.73795 0.73825 0.80637 0.84603 0.94208 0.94210 1.03587 1.04766 1.04767 1.20593 1.25718 1.27599 1.27641 22.33212 22.51236 22.51241 22.52147 22.55824 31.42883 31.42896 31.42965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C H H H 0.052066 0.052233 0.052296 0.214721 -0.653715 -0.161856 -0.162265 -0.162278 0.256267 0.256286 0.256244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N C C C C C 0.052066 0.052233 0.052296 0.214721 0.115083 -0.161856 -0.162265 -0.162278 0.00000 -5.16858076e-04 -2.95420165e-03 1.49225002e+00 6.59240977e+01 8.04723834e-04 6.58231713e+01 -7.78192536e-03 -1.68793348e-02 4.88632284e+01 -10.4996 -6.7244 -0.0002 0.0007 0.0008 2.5035 121.9729 122.0016 151.7928 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 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 121.9728 122.0014 151.7922 214.7744 215.1075 227.3765 362.0368 474.8989 475.1706 556.9783 560.4032 560.7219 632.7033 923.6139 923.8375 1013.0359 1161.5952 1161.7481 1391.3287 1466.3841 1466.7900 2209.4016 2209.4377 2212.5962 3018.8857 3136.3967 3136.5698 10.7452 10.7412 9.7973 4.1754 4.1849 1.0437 9.8222 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