Gaussian 09 GINC-KIMIK2022 CBGUSER 000241448 EM64L-G09RevD.01 16-Jan-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 148.07909999999998 0 1 AuxInfo=1/0/N:11,7,8,9,10,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,10.1,11.1/rA:21O1O1NNNNCC3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3s7;s2s4s8;s8;s7;s7;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30279.inp" -scrdir="/scratch/" chk=000241448.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 000241448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 11 11 9 10 5 9 16 6 10 17 18 19 20 21 8 9 12 13 10 11 14 15 1.2218 1.226 1.4183 1.3925 1.0384 1.4182 1.3936 1.0208 1.0306 1.0309 1.0316 1.0315 1.4973 1.5238 1.1122 1.1161 1.5019 1.3329 1.086 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 6 6 10 3 3 18 4 4 20 8 8 8 9 9 12 7 7 10 1 1 3 2 2 4 8 8 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 16 16 10 17 17 18 19 19 20 21 21 9 12 13 12 13 13 10 11 11 3 7 7 4 8 8 14 15 15 121.9621 113.0929 123.8636 122.7781 112.8002 124.419 109.0187 110.1246 105.3526 109.6348 109.5738 105.3586 111.7858 111.8985 110.5725 109.6677 107.628 104.9878 114.0651 123.8859 121.9937 120.9695 123.0055 115.9748 119.8854 124.0529 116.0533 122.7726 124.2129 113.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 5 5 16 16 10 10 17 17 6 6 17 17 9 9 12 12 13 13 8 8 12 12 13 13 7 7 11 11 7 7 10 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 19 18 19 1 7 1 7 20 21 20 21 2 8 2 8 10 11 10 11 10 11 1 3 1 3 1 3 2 4 2 4 14 15 14 15 -67.6919 47.4312 123.7731 -121.1039 4.3263 -178.1749 171.6059 -10.8953 56.2371 -58.9334 -123.1977 121.6318 1.3366 -179.6786 -179.295 -0.3102 -95.7047 81.6338 27.7515 -154.9101 144.404 -38.2575 -117.6131 64.9443 117.6793 -59.7633 3.9924 -173.4502 52.4308 -126.5068 -124.9641 56.0983 -0.0421 -178.6802 177.0923 -1.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3511 LenP2D= 12363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.06D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00558 0.00723 0.00919 0.01226 0.01349 0.01628 0.01876 0.01919 0.02999 0.03082 0.03313 0.04254 0.05015 0.05218 0.05454 0.06076 0.06540 0.10187 0.14122 0.14765 0.15684 0.15827 0.15989 0.16021 0.16050 0.16274 0.17283 0.21829 0.21998 0.22692 0.23785 0.24356 0.24991 0.26053 0.27439 0.30003 0.31964 0.32361 0.32645 0.34133 0.35402 0.35987 0.40881 0.41552 0.42498 0.42577 0.42683 0.43020 0.43863 0.44902 0.45534 0.47761 0.58864 0.61375 0.82034 0.93960 RFO step: Lambda=-4.25442703D-08. 1 2 3 0.00093145 0.00000137 0.00000000 0.00000606 0.00000592 0.00000592 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.39947 2.41734 2.69501 2.60566 1.95535 2.68285 2.61667 1.92903 1.94784 1.94880 1.94588 1.94733 2.87779 2.93475 2.08830 2.08146 2.84646 2.57643 2.06980 2.07157 2.12736 2.04995 2.08672 2.14574 2.02213 2.11506 1.92361 1.91135 1.91632 1.92357 1.93131 1.92604 1.97946 1.92282 1.91840 1.90183 1.83999 1.89832 2.02317 2.13842 2.12015 2.15555 2.12898 1.99861 2.10916 2.14054 2.03332 2.10830 2.13890 2.03452 -1.40871 0.70122 1.94301 -2.23024 0.05595 -3.07562 2.98311 -0.14847 0.96363 -1.17156 -2.20212 1.94588 0.08472 -3.07597 -3.03146 0.09103 -1.55814 1.52649 0.57882 -2.61974 2.67044 -0.52811 -1.96401 1.16773 2.17063 -0.98081 0.13565 -3.01579 0.55295 -2.56917 -2.53232 0.62874 0.03773 -3.04387 3.11925 0.03765 -0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00005 0.00006 0.00013 -0.00011 0.00001 -0.00002 -0.00015 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00008 -0.00010 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00011 -0.00007 -0.00005 0.00004 -0.00009 0.00009 0.00005 -0.00014 -0.00006 0.00006 0.00002 -0.00001 -0.00030 0.00006 0.00015 0.00007 0.00002 0.00001 -0.00007 0.00016 -0.00009 0.00000 0.00001 -0.00001 0.00010 -0.00017 0.00007 -0.00002 -0.00004 0.00008 -0.00273 -0.00286 -0.00203 -0.00216 0.00006 0.00027 -0.00066 -0.00044 -0.00081 -0.00084 0.00057 0.00054 0.00041 0.00020 -0.00105 -0.00125 -0.00027 -0.00029 -0.00035 -0.00037 -0.00021 -0.00022 0.00068 0.00047 0.00076 0.00055 0.00071 0.00049 0.00029 0.00050 0.00030 0.00050 0.00003 -0.00036 0.00002 -0.00037 -0.00001 -0.00001 0.00007 -0.00002 -0.00006 -0.00007 0.00004 0.00000 0.00008 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00003 -0.00018 0.00007 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00004 -0.00006 0.00001 0.00005 -0.00004 0.00000 0.00004 0.00005 0.00009 -0.00013 -0.00063 -0.00087 -0.00059 -0.00082 0.00042 0.00060 0.00037 0.00054 0.00122 0.00121 0.00077 0.00077 -0.00015 -0.00030 0.00032 0.00017 -0.00015 -0.00018 -0.00014 -0.00017 -0.00019 -0.00022 -0.00006 -0.00023 -0.00005 -0.00022 -0.00002 -0.00020 -0.00062 -0.00047 -0.00059 -0.00045 0.00005 -0.00008 0.00002 -0.00011 0.00003 0.00005 0.00020 -0.00013 -0.00005 -0.00009 -0.00011 0.00002 0.00009 0.00004 0.00000 -0.00005 -0.00009 -0.00010 -0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00009 -0.00001 0.00004 -0.00012 0.00010 0.00007 -0.00017 -0.00025 0.00012 0.00001 -0.00004 -0.00029 0.00004 0.00016 0.00009 0.00004 -0.00003 -0.00011 0.00015 -0.00005 -0.00006 0.00001 0.00004 0.00007 -0.00018 0.00010 0.00002 0.00005 -0.00005 -0.00336 -0.00373 -0.00261 -0.00298 0.00048 0.00088 -0.00029 0.00010 0.00040 0.00037 0.00134 0.00131 0.00026 -0.00009 -0.00073 -0.00108 -0.00043 -0.00047 -0.00049 -0.00053 -0.00040 -0.00045 0.00063 0.00024 0.00071 0.00033 0.00068 0.00029 -0.00033 0.00002 -0.00029 0.00006 0.00009 -0.00043 0.00004 -0.00048 2.39950 2.41739 2.69521 2.60552 1.95530 2.68276 2.61656 1.92905 1.94792 1.94884 1.94588 1.94728 2.87771 2.93465 2.08828 2.08148 2.84644 2.57639 2.06978 2.07154 2.12732 2.04986 2.08671 2.14578 2.02201 2.11516 1.92369 1.91118 1.91607 1.92369 1.93131 1.92600 1.97917 1.92285 1.91856 1.90192 1.84003 1.89829 2.02306 2.13857 2.12010 2.15549 2.12900 1.99865 2.10922 2.14037 2.03342 2.10833 2.13895 2.03447 -1.41207 0.69749 1.94040 -2.23322 0.05643 -3.07475 2.98281 -0.14837 0.96403 -1.17119 -2.20078 1.94718 0.08498 -3.07607 -3.03219 0.08995 -1.55856 1.52602 0.57833 -2.62027 2.67004 -0.52856 -1.96338 1.16797 2.17134 -0.98049 0.13634 -3.01550 0.55262 -2.56914 -2.53262 0.62880 0.03782 -3.04430 3.11929 0.03716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.004259 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335032e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 11 11 9 10 5 9 16 6 10 17 18 19 20 21 8 9 12 13 10 11 14 15 1.2697 1.2792 1.4261 1.3789 1.0347 1.4197 1.3847 1.0208 1.0308 1.0313 1.0297 1.0305 1.5229 1.553 1.1051 1.1015 1.5063 1.3634 1.0953 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 A26 A27 A28 A29 A30 5 5 9 6 6 10 3 3 18 4 4 20 8 8 8 9 9 12 7 7 10 1 1 3 2 2 4 8 8 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 16 16 10 17 17 18 19 19 20 21 21 9 12 13 12 13 13 10 11 11 3 7 7 4 8 8 14 15 15 121.8888 117.4535 119.56 122.9419 115.8595 121.1838 110.2149 109.5122 109.7968 110.2124 110.6557 110.3537 113.415 110.1693 109.9162 108.9669 105.4236 108.7654 115.9191 122.5227 121.4756 123.5038 121.9818 114.5118 120.8458 122.644 116.5006 120.7969 122.55 116.5696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 9 9 16 16 5 5 16 16 10 10 17 17 6 6 17 17 9 9 12 12 13 13 8 8 12 12 13 13 7 7 11 11 7 7 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 18 19 18 19 1 7 1 7 20 21 20 21 2 8 2 8 10 11 10 11 10 11 1 3 1 3 1 3 2 4 2 4 14 15 14 -80.713 40.1769 111.3266 -127.7835 3.2056 -176.2203 170.9194 -8.5064 55.2118 -67.1252 -126.1724 111.4905 4.854 -176.2403 -173.6899 5.2157 -89.2746 87.4616 33.1639 -150.0999 153.005 -30.2587 -112.5295 66.906 124.3679 -56.1965 7.7724 -172.792 31.6819 -147.2023 -145.0915 36.0243 2.1618 -174.401 178.7197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 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0.24026 0.01315 -0.00832 0.33616 -0.16825 0.63470 -0.10291 -0.03145 -0.03188 0.00999 0.00096 -0.00536 0.00383 0.00491 -0.00340 0.00192 0.01566 -0.00102 -0.00076 -0.00049 -0.00017 0.00006 -0.00013 0.00180 -0.00002 0.00004 -0.00046 0.00034 0.00101 0.00039 0.00030 -0.00009 -0.00225 -0.00818 0.00100 -0.00781 0.01526 0.00898 -0.00824 0.02450 -0.00258 0.00510 0.05280 -0.13443 -0.00796 0.04895 -0.01752 -0.02812 -0.00948 0.03678 0.04627 -0.01088 0.01850 -0.01669 -0.00791 0.00895 0.11947 0.01238 0.04513 0.01185 -0.00433 0.00093 -0.07360 0.17936 -0.05462 -0.82799 0.36303 -0.25191 -0.01941 0.28832 -0.15934 -1.26639 0.61165 0.40983 0.07720 0.16843 0.50109 -0.28092 -0.10404 -0.15483 -0.27496 0.18512 0.33625 0.25190 0.05875 -0.01747 0.34093 -0.28839 -0.15979 -0.06746 0.02277 -0.01018 -0.42077 0.00551 -0.16598 0.14592 -0.14058 -0.52022 0.06394 -0.31283 -0.46723 -0.11019 -0.05259 0.69493 0.17576 -0.43212 -0.27585 0.19614 -0.29217 0.08359 0.10922 0.25802 -0.30603 -0.19038 0.42147 0.48473 0.24316 -0.38817 0.06843 0.81962 1.36733 0.33471 -0.90401 -0.78644 0.08785 0.65461 0.27775 -0.01114 -0.13991 -0.15797 -0.30676 0.09348 0.15416 -0.21320 -0.14786 0.05502 -0.01801 -0.08061 0.05310 -0.02663 -0.01214 0.03988 -0.01551 -0.02408 -0.06891 0.00644 0.06184 -0.00018 0.01312 -0.00415 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13244 0.85927 0.97080 0.82738 1.12304 1.12608 1.16391 0.32300 0.29922 0.41001 1.13241 0.85930 0.96539 0.84630 1.20531 1.15702 1.05810 0.37964 0.28788 0.36373 1.15921 0.83113 0.82997 0.70991 1.00462 1.03288 1.04284 0.25660 0.21656 0.29894 1.15921 0.83116 0.83141 0.69565 0.99098 0.91851 1.17113 0.18596 0.16272 0.43580 1.15950 0.83091 0.85985 0.78060 0.88473 1.17312 0.95742 0.14321 0.45357 0.25798 1.15950 0.83091 0.85960 0.78324 1.16721 0.83443 1.01319 0.49218 0.11492 0.23699 1.17419 0.81411 0.72109 0.73843 0.86267 0.95585 0.89387 0.05918 0.26779 0.16153 1.17438 0.81400 0.76154 0.33691 0.87816 0.90013 0.82092 -0.06856 -0.10515 0.09254 1.17451 0.81410 0.79365 0.22205 0.85106 0.83582 0.81586 0.11485 0.05875 0.13361 1.17450 0.81395 0.79373 0.26258 0.83621 0.91955 0.75555 0.03855 0.13992 0.15235 1.17438 0.81416 0.75136 0.62595 0.89904 0.94170 0.80176 0.25847 0.20229 0.23798 0.50497 0.24914 0.50074 0.24947 0.51456 0.23437 0.51756 0.23934 0.46869 0.14593 0.48942 0.16961 0.50147 0.20547 0.50031 0.20582 0.49872 0.19770 0.49878 0.19768 -3.1535 -0.1038 -1.2131 3.3804 -67.9216 -67.8984 -62.6161 -4.8459 -1.0803 3.2529 -1.7762 -1.7530 3.5293 -4.8459 -1.0803 3.2529 -23.2758 6.2536 41.3552 -48.2494 2.0755 32.0628 -13.6286 13.2060 10.5168 14.6323 -1719.4566 -669.1764 -309.5850 -334.8409 -175.6087 -197.7803 6.8734 -172.9725 2.3370 -476.4208 -337.0393 -170.4130 -0.1710 -74.8904 -48.3075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:11,7,8,9,10,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,10.1,11.1/rA:21O1O1NNNNCC3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3s7;s2s4s8;s8;s7;s7;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636095 0.000000 2.333738 2.843500 0.000000 5.838160 2.317345 4.714178 0.000000 2.837922 3.966483 1.426138 5.914346 0.000000 7.013459 2.815796 5.556107 1.419703 6.631505 0.000000 2.472432 2.952296 2.467770 3.748064 3.819277 4.980454 0.000000 3.504145 2.446216 3.099301 2.459178 4.405044 3.800545 1.522863 0.000000 1.269742 3.387752 1.378855 4.743665 2.452089 5.850932 1.553005 2.571107 0.000000 4.565883 1.279201 3.346182 1.384683 4.597587 2.463920 2.567741 1.506281 3.412996 0.000000 3.968099 3.608880 4.087209 2.932558 5.225902 4.311981 2.531891 1.363389 3.385495 2.504451 0.000000 3.194309 2.777889 2.716382 3.816047 4.100539 4.880587 1.105081 2.168138 2.179135 2.669067 3.379094 0.000000 2.522675 4.011312 3.345338 4.456256 4.574369 5.776823 1.101459 2.162199 2.129531 3.455949 2.694426 1.793753 0.000000 3.709476 4.529257 4.447196 4.004625 5.496503 5.396358 2.764616 2.141876 3.473533 3.507118 1.095292 3.741568 2.517281 0.000000 4.930166 3.927476 4.828216 2.729215 5.882674 3.968257 3.542310 2.160747 4.323247 2.763617 1.096228 4.299623 3.782349 1.864264 0.000000 3.243803 1.898604 1.034724 3.982801 2.113094 4.668716 2.590452 2.871577 2.092752 2.656567 4.008960 2.613674 3.640529 4.603039 4.617652 0.000000 6.126754 3.236638 5.353537 1.020799 6.589565 2.078893 4.007790 2.630426 5.150507 2.103126 2.681076 4.197810 4.494812 3.671236 2.305798 4.745799 0.000000 3.071925 4.631039 2.027857 6.684232 1.030750 7.393211 4.260683 5.101227 2.871315 5.331491 5.995321 4.385909 4.920576 6.191093 6.739595 2.743959 7.367788 0.000000 2.619176 4.562180 2.019859 6.257004 1.031260 7.071039 4.078209 4.576647 2.611799 4.983782 5.150518 4.592912 4.686209 5.277670 5.776949 2.816632 6.829464 1.687000 0.000000 7.050189 2.781792 5.407047 2.021395 6.310219 1.029714 5.276866 4.108118 5.896643 2.719527 4.617677 5.249920 6.167703 5.711205 4.226822 4.493257 2.785115 7.119796 6.732759 0.000000 7.282515 2.875209 5.711611 2.027210 6.818942 1.030480 5.144004 4.193258 6.062487 2.800219 4.921185 4.818924 5.961458 5.978343 4.746289 4.767776 2.718176 7.475388 7.384055 1.691253 0.000000 1.9204442 0.6232986 0.5085566 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3510 LenP2D= 12333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.92D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -564.962456748400 -564.801033993036 0.161422755365 -565.154605543782 -0.353571550746 -565.205782725672 -0.051177181890 -565.222189507572 -0.016406781900 -565.226068232584 -0.003878725012 -565.226314135735 -0.000245903151 -565.226340751873 -0.000026616138 -565.226347926385 -0.000007174512 -565.226469681251 -0.000121754866 -565.226469427846 0.000000253406 -565.226469811753 -0.000000383907 -565.226469827238 -0.000000015485 -565.226469841536 -0.000000014298 -565.226469842807 -0.000000001271 -565.226469842854 -0.000000000047 -565.226469842856 -0.000000000002 -565.226469842847 0.000000000009 -565.226469843 18 5.632091114219e+02 -2.567211050815e+03 8.164504850262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24069548e+00 -4.08546851e-02 -4.77272536e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039603644 0.055362182 0.005748287 0.040732420 -0.051494471 0.021344660 -0.015071938 -0.012088926 0.000360586 -0.005411245 0.007664385 -0.002042031 0.011623957 0.005900523 0.002243748 0.003916367 -0.011314168 0.004312918 0.004881957 0.005722768 -0.019939322 -0.000318279 -0.020963663 -0.011542301 -0.019551168 -0.051858921 -0.000543012 -0.044774021 0.042654086 -0.018245338 -0.013297967 0.022031480 0.009141973 -0.001283970 -0.000083980 0.005315273 0.001294309 -0.004512617 0.008209368 0.006147354 0.005604752 -0.003002855 -0.007918253 -0.006051563 0.004927060 -0.000288474 0.009457605 -0.006598430 0.005606868 0.004231521 0.000570919 0.002905258 -0.004546187 -0.002343442 -0.004614037 0.001631944 0.004394651 -0.003875780 0.002326773 0.004027619 -0.000307004 0.000326477 -0.006340332 0.055362182 0.017770967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -565.240144433186 -565.240162994030 -0.000018560844 -565.240159617790 0.000003376240 -565.240163468952 -0.000003851162 -565.240163544543 -0.000000075591 -565.240163555420 -0.000000010877 -565.240163556697 -0.000000001277 -565.240163556810 -0.000000000113 -565.240163556828 -0.000000000018 -565.240163556824 0.000000000004 -565.240163557 10 5.626891775495e+02 -2.556921734150e+03 8.116838283740e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763069 -18.730163 -14.074602 -14.038509 -14.032827 -14.009890 -10.027113 -9.995866 -9.950310 -9.926248 -9.920412 -0.980085 -0.947076 -0.912926 -0.878988 -0.778206 -0.746417 -0.719480 -0.650398 -0.595878 -0.550803 -0.529328 -0.494478 -0.481932 -0.468032 -0.453853 -0.448187 -0.430468 -0.414736 -0.380392 -0.370476 -0.363107 -0.358348 -0.335190 -0.315689 -0.266191 -0.253699 -0.238301 -0.229977 -0.226524 -0.200395 -0.191772 -0.092297 -0.019028 -0.007631 0.035322 0.053489 0.062600 0.099858 0.106533 0.110194 0.118760 0.126832 0.140452 0.149409 0.152983 0.160936 0.165875 0.190782 0.192508 0.228547 0.241466 0.256592 0.268061 0.284399 0.302715 0.322526 0.343834 0.357972 0.364732 0.371998 0.385957 0.392708 0.409676 0.417190 0.437430 0.446509 0.455928 0.481659 0.485287 0.493966 0.499872 0.509867 0.516549 0.535456 0.552271 0.592522 0.620875 0.629481 0.640092 0.653285 0.704652 0.736320 0.777717 0.786256 0.815170 0.825027 0.866369 0.877038 0.908298 0.920776 0.928739 0.941158 0.953941 0.979250 1.010601 1.030680 1.038889 1.082282 1.138875 1.171561 1.202561 1.236987 1.279484 1.356699 1.386219 1.419150 1.656196 1.675099 22.298908 22.477511 22.535963 22.631109 22.665511 31.380454 31.411883 31.442707 31.481198 41.530299 41.551234 29.117743 29.118064 22.046839 22.050427 22.046322 22.050546 15.956824 15.957948 15.956022 15.955504 15.955118 2.324448 2.347921 2.292327 2.279045 1.761296 1.841189 1.932025 1.595965 1.742668 1.582085 1.632646 1.531670 1.311767 1.489275 1.391910 1.344783 1.497604 1.432997 1.969394 1.584494 1.543638 1.388712 2.080284 1.620194 1.456591 1.966281 2.203792 1.823222 1.958998 2.283814 1.922196 1.715426 2.161357 1.927555 1.658779 1.430519 1.527447 1.891296 1.799910 1.325407 1.561138 1.354885 1.466920 1.492006 1.489128 1.438315 1.685948 1.473545 1.374382 1.352700 1.756992 1.584398 1.668657 1.753296 1.631194 1.720914 1.467471 2.039021 2.310018 2.306634 2.024380 1.640096 1.981522 2.652982 2.284662 1.941206 2.049277 2.405347 2.716576 2.149631 2.023086 2.525378 2.369964 2.289649 2.637401 1.956900 2.010823 2.100023 1.982676 2.130662 2.321424 2.403713 2.701217 2.601269 2.579125 2.744039 2.740962 3.004792 2.859008 2.788286 3.128095 3.152421 3.045507 2.968070 2.775607 2.958224 2.952878 2.857776 2.808786 2.845707 2.738860 3.203757 3.470714 3.274955 3.320322 3.640982 5.114293 5.139565 57.412078 57.399315 57.390759 57.396921 57.394083 80.092670 80.089487 80.053781 80.057343 105.844847 105.845827 5.626891775495D+02 PT1302S 2018-01-16T01:36:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C H H H H H H H H H H -0.235140 -0.255074 -0.382646 -0.382533 -0.500882 -0.492163 -0.648710 0.395126 0.185732 0.113101 -0.707080 0.245892 0.249791 0.251077 0.243101 0.385384 0.340968 0.293062 0.293872 0.303580 0.303541 0.00000 -14.00989 -10.02711 -9.99587 -9.95031 -9.92625 -9.92041 -0.98008 -0.94708 -0.91293 -0.87899 -0.77821 -0.74642 -0.71948 -0.65040 -0.59588 -0.55080 -0.52933 -0.49448 -0.48193 -0.46803 -0.45385 -0.44819 -0.43047 -0.41474 -0.38039 -0.37048 -0.36311 -0.35835 -0.33519 -0.31569 -0.26619 -0.25370 -0.23830 -0.22998 -0.22652 -0.20040 -0.19177 -0.09230 -0.01903 -0.00763 0.03532 0.05349 0.06260 0.09986 0.10653 0.11019 0.11876 0.12683 0.14045 0.14941 0.15298 0.16094 0.16588 0.19078 0.19251 0.22855 0.24147 0.25659 0.26806 0.28440 0.30271 0.32253 0.34383 0.35797 0.36473 0.37200 0.38596 0.39271 0.40968 0.41719 0.43743 0.44651 0.45593 0.48166 0.48529 0.49397 0.49987 0.50987 0.51655 0.53546 0.55227 0.59252 0.62088 0.62948 0.64009 0.65329 0.70465 0.73632 0.77772 0.78626 0.81517 0.82503 0.86637 0.87704 0.90830 0.92078 0.92874 0.94116 0.95394 0.97925 1.01060 1.03068 1.03889 1.08228 1.13887 1.17156 1.20256 1.23699 1.27948 1.35670 1.38622 1.41915 1.65620 1.67510 22.29891 22.47751 22.53596 22.63111 22.66551 31.38045 31.41188 31.44271 31.48120 41.53030 41.55123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76307 -18.73016 -14.07460 -14.03851 -14.03283 -14.00989 -10.02711 -9.99587 -9.95031 -9.92625 -9.92041 -0.98008 -0.94708 -0.91293 -0.87899 -0.77821 -0.74642 -0.71948 -0.65040 -0.59588 -0.55080 -0.52933 -0.49448 -0.48193 -0.46803 -0.45385 -0.44819 -0.43047 -0.41474 -0.38039 -0.37048 -0.36311 -0.35835 -0.33519 -0.31569 -0.26619 -0.25370 -0.23830 -0.22998 -0.22652 -0.20040 -0.19177 -0.09230 -0.01903 -0.00763 0.03532 0.05349 0.06260 0.09986 0.10653 0.11019 0.11876 0.12683 0.14045 0.14941 0.15298 0.16094 0.16588 0.19078 0.19251 0.22855 0.24147 0.25659 0.26806 0.28440 0.30271 0.32253 0.34383 0.35797 0.36473 0.37200 0.38596 0.39271 0.40968 0.41719 0.43743 0.44651 0.45593 0.48166 0.48529 0.49397 0.49987 0.50987 0.51655 0.53546 0.55227 0.59252 0.62088 0.62948 0.64009 0.65329 0.70465 0.73632 0.77772 0.78626 0.81517 0.82503 0.86637 0.87704 0.90830 0.92078 0.92874 0.94116 0.95394 0.97925 1.01060 1.03068 1.03889 1.08228 1.13887 1.17156 1.20256 1.23699 1.27948 1.35670 1.38622 1.41915 1.65620 1.67510 22.29891 22.47751 22.53596 22.63111 22.66551 31.38045 31.41188 31.44271 31.48120 41.53030 41.55123 0.00000 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00364 -0.09609 -0.00772 0.07019 0.01188 0.02634 -0.01722 0.01270 -0.00546 0.02359 0.02483 0.00039 -0.00121 -0.00955 -0.00026 -0.00645 0.03106 0.00994 -0.01599 -0.02105 0.01478 0.02207 -0.04288 -0.00265 0.00351 0.00017 -0.00012 -0.00018 0.00320 0.00056 0.00335 -0.00233 -0.00031 -0.00001 0.00022 -0.00083 -0.01621 -0.01371 -0.00705 0.00226 0.00272 0.00262 0.00400 0.00445 -0.01679 -0.00075 0.01544 -0.00849 -0.02341 -0.02346 -0.03037 -0.00988 -0.02147 -0.01215 -0.00906 0.01614 -0.00630 0.01138 0.00510 -0.00543 0.00358 0.00016 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85920 0.97359 0.85053 1.11134 1.10959 1.15427 0.35862 0.31190 0.41310 1.13249 0.85925 0.96637 0.87188 1.18553 1.14601 1.05289 0.37047 0.31732 0.40092 1.15921 0.83113 0.83118 0.70786 1.03492 1.02115 1.02481 0.28981 0.18269 0.28066 1.15918 0.83119 0.82851 0.69945 0.97070 0.92251 1.19176 0.14800 0.16028 0.46473 1.15945 0.83102 0.85348 0.77429 0.91261 1.17557 0.93545 0.16808 0.45187 0.24719 1.15942 0.83105 0.85120 0.77063 1.21898 0.83325 0.97911 0.54197 0.12062 0.19261 1.17422 0.81412 0.72152 0.74291 0.84637 0.96152 0.89032 0.06500 0.25653 0.16423 1.17445 0.81404 0.76185 0.37028 0.87925 0.88682 0.79862 -0.08695 -0.10261 0.13743 1.17458 0.81414 0.79214 0.24378 0.82306 0.83830 0.80773 0.12624 0.04512 0.14342 1.17456 0.81400 0.79247 0.26895 0.83881 0.90897 0.73382 0.00900 0.12696 0.17459 1.17443 0.81419 0.75284 0.64134 0.89259 0.94054 0.77751 0.22992 0.20245 0.24514 0.50694 0.24498 0.50663 0.24817 0.50973 0.24224 0.51226 0.25865 0.46727 0.14435 0.49022 0.17147 0.49894 0.20414 0.49646 0.20129 0.49580 0.19302 0.49606 0.19450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C H H H H H H H H H H -0.274669 -0.303124 -0.363414 -0.376307 -0.508995 -0.498850 -0.636755 0.366828 0.191482 0.157872 -0.670940 0.248076 0.245204 0.248028 0.229095 0.388376 0.338306 0.296918 0.302252 0.311181 0.309436 0.00000 -1.38204064e+00 -2.30061471e-01 -5.21101888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5128 -0.5848 -1.3245 3.7995 -65.6190 -68.7819 -62.2457 -5.7608 0.3576 1.6312 -0.0701 -3.2330 3.3031 -5.7608 0.3576 1.6312 -20.6276 2.8336 44.4693 -54.2726 -7.9082 23.9123 -15.9201 9.1326 8.1209 4.6774 -1696.6183 -712.8193 -295.8425 -361.5316 -129.6770 -187.2068 5.6182 -159.5414 17.5036 -475.6945 -310.5811 -171.9828 10.0843 -67.9074 -31.7188 0 -565.2401636 4.74E-9 2.006E-5 -0.0521076,-2.4036894,2.4557971,-4.2830225,0.2658926,1.2127824 C01 [X(C5H10N4O2)] -1.3820406 -0.2300615 -0.5211019 @ 0.000002830 -0.000011528 -0.000005117 0.000021104 -0.000002090 -0.000005047 -0.000062699 0.000032855 -0.000044582 0.000009455 -0.000022911 0.000003876 -0.000028275 -0.000033569 0.000038087 0.000013655 0.000031701 -0.000023198 -0.000007601 -0.000005744 0.000001014 0.000017289 0.000011690 0.000001546 -0.000019217 -0.000034772 -0.000001414 -0.000038940 0.000014573 0.000008756 0.000023608 -0.000039636 0.000016460 0.000003394 -0.000001524 0.000000458 0.000007661 -0.000001353 -0.000012667 -0.000004095 0.000005051 -0.000008821 -0.000007077 0.000013705 -0.000020492 0.000027522 0.000011630 -0.000002794 -0.000012000 0.000005591 0.000013324 0.000038145 -0.000000010 0.000010674 0.000026964 0.000016605 0.000005902 -0.000016312 0.000006722 0.000003051 0.000004590 0.000003016 0.000020982 148.07909999999998 AuxInfo=1/0/N:11,7,8,9,10,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,10.1,11.1/rA:21O1O1NNNNCC3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3s7;s2s4s8;s8;s7;s7;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000241448 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07909999999998 0 1 AuxInfo=1/0/N:11,7,8,9,10,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,10.1,11.1/rA:21O1O1NNNNCC3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3s7;s2s4s8;s8;s7;s7;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-974.inp" -scrdir="/scratch/" chk=000241448-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 000241448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000041 0.083965 0.018874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.864181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.3085484837 130 304 130 42 42 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:11,7,8,9,10,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,10.1,11.1/rA:21O1O1NNNNCC3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3s7;s2s4s8;s8;s7;s7;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636095 0.000000 2.333738 2.843501 0.000000 5.838160 2.317346 4.714178 0.000000 2.837922 3.966483 1.426137 5.914346 0.000000 7.013459 2.815797 5.556108 1.419703 6.631505 0.000000 2.472432 2.952296 2.467771 3.748063 3.819277 4.980454 0.000000 3.504145 2.446217 3.099302 2.459179 4.405044 3.800545 1.522863 0.000000 1.269743 3.387752 1.378854 4.743665 2.452089 5.850931 1.553005 2.571107 0.000000 4.565883 1.279202 3.346182 1.384683 4.597586 2.463920 2.567740 1.506281 3.412996 0.000000 3.968099 3.608881 4.087209 2.932558 5.225902 4.311981 2.531890 1.363389 3.385495 2.504451 0.000000 3.194308 2.777889 2.716382 3.816047 4.100539 4.880588 1.105081 2.168138 2.179135 2.669068 3.379093 0.000000 2.522674 4.011312 3.345339 4.456256 4.574369 5.776823 1.101460 2.162198 2.129532 3.455949 2.694426 1.793753 0.000000 3.709476 4.529258 4.447197 4.004625 5.496503 5.396357 2.764616 2.141876 3.473534 3.507118 1.095292 3.741568 2.517281 0.000000 4.930165 3.927476 4.828216 2.729215 5.882674 3.968257 3.542310 2.160747 4.323247 2.763618 1.096228 4.299623 3.782349 1.864264 0.000000 3.243803 1.898604 1.034724 3.982801 2.113093 4.668716 2.590451 2.871577 2.092751 2.656567 4.008960 2.613674 3.640529 4.603040 4.617652 0.000000 6.126754 3.236639 5.353538 1.020799 6.589565 2.078893 4.007790 2.630427 5.150507 2.103126 2.681076 4.197810 4.494811 3.671236 2.305799 4.745799 0.000000 3.071925 4.631039 2.027857 6.684232 1.030750 7.393212 4.260683 5.101227 2.871315 5.331492 5.995321 4.385909 4.920577 6.191093 6.739595 2.743959 7.367789 0.000000 2.619176 4.562180 2.019859 6.257003 1.031261 7.071039 4.078209 4.576647 2.611798 4.983782 5.150518 4.592911 4.686209 5.277670 5.776948 2.816632 6.829464 1.687000 0.000000 7.050190 2.781793 5.407047 2.021395 6.310219 1.029714 5.276866 4.108119 5.896644 2.719527 4.617678 5.249921 6.167703 5.711206 4.226822 4.493258 2.785116 7.119797 6.732760 0.000000 7.282515 2.875209 5.711611 2.027210 6.818941 1.030481 5.144004 4.193258 6.062486 2.800219 4.921185 4.818924 5.961458 5.978343 4.746290 4.767776 2.718177 7.475388 7.384054 1.691252 0.000000 C5H10N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:11,7,8,9,10,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,10.1,11.1/rA:21O1O1NNNNCC3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3s7;s2s4s8;s8;s7;s7;s11;s11;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9204440 0.6232987 0.5085565 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= 3741 NPrTT= 19176 LenC2= 3510 LenP2D= 12333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.92D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -564.973975963437 -564.995516228779 -0.021540265342 -565.069962462418 -0.074446233639 -563.449044802645 1.620917659773 -565.096293432772 -1.647248630127 -565.178224098470 -0.081930665698 -565.187765240702 -0.009541142233 -565.216848724085 -0.029083483383 -565.239582809061 -0.022734084976 -565.240088873743 -0.000506064682 -565.240186068762 -0.000097195019 -565.240194501902 -0.000008433140 -565.240149061488 0.000045440414 -565.240149064492 -0.000000003004 -565.240149192074 -0.000000127582 -565.240149246844 -0.000000054770 -565.240149267028 -0.000000020184 -565.240149267903 -0.000000000876 -565.240149267970 -0.000000000066 -565.240149267984 -0.000000000014 -565.240149267979 0.000000000005 -565.240149268 21 5.626892584868e+02 -2.556921931989e+03 8.116839757508e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.96D+02 6.93D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 1.06D+02 2.23D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 2.28D-01 4.37D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 7.73D-05 9.10D-04. 43 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 8.78D-09 1.92D-05. 5 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 1.51D-12 1.35D-07. 1 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 3.57D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 301 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.763 1.534 100.111 -1.927 -8.321 63.687 182.652 1.918 204.615 -6.721 -32.897 108.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT630.400S 2018-01-16T01:39:08.000+01:00 -18.76306 -18.73016 -14.07460 -14.03851 -14.03282 -14.00989 -10.02711 -9.99587 -9.95031 -9.92625 -9.92041 -0.98008 -0.94707 -0.91292 -0.87899 -0.77820 -0.74641 -0.71948 -0.65040 -0.59588 -0.55080 -0.52933 -0.49448 -0.48193 -0.46803 -0.45385 -0.44819 -0.43047 -0.41474 -0.38039 -0.37048 -0.36310 -0.35835 -0.33519 -0.31569 -0.26619 -0.25369 -0.23829 -0.22997 -0.22652 -0.20040 -0.19177 -0.09230 -0.01902 -0.00763 0.03532 0.05349 0.06260 0.09986 0.10654 0.11019 0.11876 0.12683 0.14045 0.14941 0.15298 0.16094 0.16588 0.19078 0.19251 0.22857 0.24146 0.25656 0.26802 0.28441 0.30274 0.32255 0.34380 0.35795 0.36474 0.37200 0.38596 0.39271 0.40969 0.41719 0.43743 0.44649 0.45592 0.48168 0.48529 0.49396 0.49987 0.50986 0.51657 0.53546 0.55227 0.59251 0.62089 0.62948 0.64011 0.65329 0.70467 0.73635 0.77772 0.78623 0.81517 0.82503 0.86635 0.87703 0.90830 0.92078 0.92874 0.94115 0.95394 0.97925 1.01062 1.03068 1.03889 1.08228 1.13888 1.17156 1.20256 1.23697 1.27949 1.35669 1.38622 1.41915 1.65618 1.67510 22.29891 22.47751 22.53597 22.63111 22.66551 31.38046 31.41189 31.44271 31.48120 41.53031 41.55123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C H H H H H H H H H H -0.274657 -0.303117 -0.363352 -0.376279 -0.509019 -0.498873 -0.636877 0.367001 0.191477 0.157848 -0.671059 0.248078 0.245221 0.248039 0.229114 0.388366 0.338299 0.296905 0.302262 0.311181 0.309442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N N C C C C C -0.274657 -0.303117 0.025013 -0.037979 0.090149 0.121750 -0.143578 0.367001 0.191477 0.157848 -0.193906 0.00000 1.45034335e+00 3.30587359e-01 1.47108142e-01 1.14763324e+02 1.53400758e+00 1.00111051e+02 -1.92687800e+00 -8.32125631e+00 6.36868880e+01 -15.8066 -6.9224 -0.0007 -0.0005 0.0010 10.1370 44.0789 66.2765 70.9469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9642 65.9497 70.9401 88.2063 124.1845 141.2858 156.3321 201.1090 222.3938 259.9394 292.2919 336.4164 361.8017 402.3611 544.8669 564.9354 599.9596 615.6690 657.6567 759.0630 767.7819 780.2724 782.7452 828.9385 885.0092 923.8986 933.8224 963.9474 970.9310 1085.5815 1126.8499 1179.6185 1241.1315 1261.7855 1276.6618 1283.5059 1289.5553 1311.9573 1431.4449 1451.5424 1455.1260 1498.7177 1564.4940 1625.1005 1638.1734 1675.6276 1677.7794 3021.2602 3099.5610 3103.9689 3203.7192 3331.1072 3383.0016 3395.4197 3497.3231 3513.8107 3557.5774 6.6555 1.5442 4.8786 3.5868 1.6374 3.1087 1.7454 3.6209 3.3367 5.1028 4.4338 3.9576 3.9512 2.3911 4.0080 4.8291 1.4510 2.1185 1.9457 3.2060 1.7351 2.2077 1.8288 1.1691 5.5604 1.9837 3.5748 1.9942 1.4419 2.3996 2.6180 1.8278 2.5425 2.2411 1.2648 1.1640 1.3265 2.4626 1.1786 1.9441 1.1253 1.5915 5.9661 5.7450 4.7861 1.0802 1.0621 1.0620 1.0627 1.1008 1.1145 1.0844 1.0439 1.0431 1.0981 1.0987 1.0795 0.0076 0.0040 0.0145 0.0164 0.0149 0.0366 0.0251 0.0863 0.0972 0.2031 0.2232 0.2639 0.3047 0.2281 0.7011 0.9081 0.3077 0.4731 0.4958 1.0884 0.6026 0.7919 0.6602 0.4733 2.5660 0.9977 1.8367 1.0918 0.8008 1.6661 1.9587 1.4985 2.3076 2.1022 1.2146 1.1298 1.2997 2.4974 1.4229 2.4133 1.4038 2.1062 8.6037 8.9392 7.5675 1.7869 1.7615 5.7113 6.0156 6.2485 6.7400 7.0898 7.0390 7.0855 7.9132 7.9928 8.0495 4.7903 40.6578 1.4687 4.7971 28.5100 6.5188 10.0884 1.1528 15.7829 11.8544 23.6552 34.6907 7.5499 15.7326 11.1865 8.0554 110.4756 45.0627 3.7135 37.3836 129.9897 47.6654 85.8085 155.1320 17.1586 14.3040 23.7510 15.9743 55.7941 9.8373 12.8454 18.0343 31.2883 48.8032 3.0004 2.0775 0.7816 10.5066 12.3384 188.7888 22.7037 206.0886 179.0536 215.4020 18.6750 9.4083 31.4319 11.5258 1.9948 3.4294 9.0786 321.5693 10.6044 1.6608 1.5440 3.6962 35.8168 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.15 -0.03 0.36 0.02 -0.05 -0.19 0.03 0.06 -0.20 0.04 0.02 0.13 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