Gaussian 09 GINC-KIMIK2125 CBGUSER 000078316 EM64L-G09RevD.01 13-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 140.09839999999997 0 1 AuxInfo=1/0/N:7,11,8,9,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s6;s1s2s3;s8s9;s5;s6;s7;s7;s7;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10060.inp" -scrdir="/scratch/" chk=000078316.chk nprocshared=8 mem=31GB #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 000078316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 R21 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 11 10 4 7 10 10 20 21 5 6 8 12 9 13 14 15 16 11 17 11 18 19 1.2337 1.3953 1.4947 1.4433 1.385 1.0137 1.0148 1.3947 1.3948 1.3949 1.0865 1.3949 1.0852 1.0934 1.0938 1.0909 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 7 10 10 20 2 2 5 4 4 8 4 4 9 2 2 2 14 14 15 5 5 11 6 6 11 1 1 2 8 8 9 2 2 2 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 7 10 10 20 21 21 5 6 6 8 12 12 9 13 13 14 15 16 15 16 16 11 17 17 11 18 18 2 3 3 9 19 19 120.8067 120.807 118.3863 122.8984 120.4099 116.0829 120.0112 119.9871 120.0017 120.0046 122.0821 117.8873 119.9965 122.437 117.5617 109.2523 108.612 112.6342 110.4109 106.4159 109.506 119.9957 120.0304 119.9726 120.0 120.0384 119.9614 123.9275 118.854 117.1732 120.0015 120.0003 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 10 10 4 4 4 10 10 10 4 4 7 7 20 20 21 21 2 2 6 6 2 2 5 5 4 4 12 12 4 4 13 13 5 5 17 17 6 6 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 5 6 5 6 14 15 16 14 15 16 1 3 1 3 1 2 1 2 8 12 8 12 9 13 9 13 11 17 11 17 11 18 11 18 9 19 9 19 8 19 8 19 149.995 -30.044 -30.0067 149.9542 62.2382 -58.2536 -179.7304 -117.7601 121.7481 0.2713 -29.9865 152.4964 150.0118 -27.5053 170.369 -11.9832 -0.3311 177.3167 179.9522 -1.9421 -0.0087 178.097 -179.9433 -0.7657 0.0177 179.1952 0.0027 179.5789 -178.1814 1.3948 -0.0206 179.8363 -179.2376 0.6193 -0.0056 179.94 -179.5821 0.3636 0.0145 -179.9311 -179.8424 0.2119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 3573 LenP2D= 12784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.32D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00942 0.01068 0.01196 0.01428 0.01834 0.02049 0.02136 0.02155 0.02157 0.02160 0.02164 0.02180 0.02235 0.02447 0.05233 0.06901 0.07519 0.14411 0.14884 0.15660 0.15988 0.16000 0.16004 0.16045 0.16111 0.16180 0.17046 0.21908 0.21958 0.22784 0.24927 0.25390 0.28224 0.30331 0.34014 0.34281 0.34499 0.34836 0.35182 0.35241 0.35265 0.35324 0.36101 0.42021 0.42852 0.43839 0.45070 0.45313 0.45748 0.46368 0.46453 0.47871 0.50473 0.53748 0.70685 0.87484 RFO step: Lambda=-8.31611144D-08. 1 2 0.00079232 0.00000034 0.00000145 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.39641 2.72376 2.79211 2.67587 2.64397 1.92109 1.92313 2.68915 2.68992 2.66627 2.06025 2.66696 2.06886 2.08088 2.09750 2.08491 2.67160 2.07114 2.66885 2.07117 2.06976 2.05941 2.13413 2.08845 2.17584 2.00588 2.07388 2.13466 2.07435 2.07404 2.09196 2.08293 2.10811 2.10532 2.10298 2.07455 1.90691 1.97509 1.91438 1.88698 1.87169 1.90582 2.11648 2.07358 2.09311 2.10315 2.08169 2.09828 2.17378 2.09829 2.01107 2.07533 2.10463 2.10321 -2.66081 0.46248 0.53364 -2.62625 0.49975 -1.60360 2.54676 -2.69327 1.48656 -0.64626 -0.23570 2.91627 2.95960 -0.17161 2.86862 -0.28287 -0.01875 3.11294 3.11742 -0.04484 -0.00587 3.11505 -3.11025 0.05935 0.01369 -3.09990 -0.00615 -3.14019 -3.12677 0.02238 -0.00958 -3.13874 3.10446 -0.02470 0.01036 -3.13566 -3.13887 -0.00171 -0.00247 -3.13963 3.12657 -0.01059 -0.00005 -0.00010 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00007 0.00003 -0.00002 0.00002 0.00000 -0.00006 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00017 0.00022 0.00004 0.00007 0.00002 0.00005 0.00008 0.00013 0.00000 0.00008 0.00002 0.00006 0.00004 -0.00004 -0.00003 0.00007 0.00003 0.00007 0.00004 0.00003 -0.00003 -0.00016 0.00018 0.00001 0.00014 0.00003 -0.00003 0.00017 -0.00014 0.00012 -0.00007 -0.00005 0.00006 -0.00009 0.00004 -0.00020 -0.00011 -0.00023 0.00013 0.00027 0.00015 -0.00003 -0.00003 0.00006 0.00001 -0.00003 0.00002 -0.00004 0.00020 -0.00016 -0.00002 0.00002 0.00000 0.00021 0.00013 0.00060 0.00052 0.00029 0.00034 0.00038 -0.00010 -0.00006 -0.00001 -0.00003 -0.00034 0.00038 0.00007 0.00078 0.00107 -0.00018 0.00012 0.00020 0.00023 0.00028 0.00030 -0.00022 -0.00033 -0.00029 -0.00041 -0.00008 -0.00009 -0.00011 -0.00012 0.00011 0.00001 0.00022 0.00012 -0.00010 -0.00015 -0.00009 -0.00014 0.00008 0.00014 0.00019 0.00024 -0.00008 -0.00015 0.00006 0.00006 -0.00007 -0.00003 -0.00007 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00006 -0.00006 -0.00002 -0.00008 0.00009 0.00002 -0.00012 0.00012 -0.00001 0.00002 0.00006 -0.00007 -0.00003 0.00007 -0.00004 -0.00009 0.00000 0.00004 0.00009 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00054 0.00034 0.00095 0.00075 -0.00015 -0.00021 -0.00026 -0.00056 -0.00061 -0.00066 -0.00025 -0.00007 0.00017 0.00034 0.00003 -0.00014 -0.00013 -0.00030 -0.00007 0.00007 0.00012 0.00026 0.00009 -0.00010 -0.00010 -0.00029 0.00000 0.00011 -0.00014 -0.00003 -0.00004 -0.00006 0.00014 0.00012 -0.00014 0.00001 -0.00026 -0.00011 0.00016 0.00001 0.00018 0.00003 -0.00010 -0.00032 0.00028 0.00010 0.00001 -0.00001 -0.00002 0.00006 0.00010 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00004 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00022 0.00015 -0.00006 0.00024 0.00006 -0.00015 0.00029 -0.00014 0.00014 -0.00001 -0.00012 0.00003 -0.00002 0.00000 -0.00029 -0.00011 -0.00019 0.00022 0.00022 0.00017 -0.00004 -0.00001 0.00005 0.00005 -0.00004 -0.00001 -0.00009 0.00024 -0.00016 -0.00004 0.00004 0.00000 0.00074 0.00047 0.00155 0.00128 0.00014 0.00013 0.00012 -0.00065 -0.00067 -0.00067 -0.00028 -0.00041 0.00054 0.00041 0.00081 0.00093 -0.00031 -0.00018 0.00013 0.00030 0.00040 0.00056 -0.00013 -0.00043 -0.00040 -0.00069 -0.00008 0.00002 -0.00025 -0.00015 0.00007 -0.00005 0.00036 0.00024 -0.00024 -0.00014 -0.00035 -0.00025 0.00025 0.00015 0.00037 0.00027 2.39631 2.72345 2.79239 2.67597 2.64397 1.92108 1.92311 2.68920 2.69002 2.66625 2.06029 2.66697 2.06889 2.08088 2.09746 2.08488 2.67164 2.07115 2.66888 2.07118 2.06977 2.05943 2.13391 2.08860 2.17579 2.00612 2.07394 2.13451 2.07464 2.07389 2.09210 2.08292 2.10799 2.10535 2.10296 2.07455 1.90662 1.97498 1.91419 1.88720 1.87190 1.90599 2.11644 2.07356 2.09316 2.10320 2.08164 2.09828 2.17369 2.09854 2.01091 2.07529 2.10467 2.10321 -2.66006 0.46295 0.53519 -2.62498 0.49989 -1.60347 2.54688 -2.69393 1.48590 -0.64693 -0.23598 2.91586 2.96015 -0.17120 2.86943 -0.28194 -0.01906 3.11276 3.11755 -0.04455 -0.00547 3.11561 -3.11038 0.05892 0.01329 -3.10060 -0.00624 -3.14017 -3.12702 0.02224 -0.00951 -3.13879 3.10482 -0.02446 0.01012 -3.13580 -3.13922 -0.00196 -0.00222 -3.13948 3.12694 -0.01032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.003346 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.129900e-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 R21 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 11 10 4 7 10 10 20 21 5 6 8 12 9 13 14 15 16 11 17 11 18 19 1.2681 1.4414 1.4775 1.416 1.3991 1.0166 1.0177 1.423 1.4234 1.4109 1.0902 1.4113 1.0948 1.1012 1.11 1.1033 1.4137 1.096 1.4123 1.096 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 4 4 7 10 10 20 2 2 5 4 4 8 4 4 9 2 2 2 14 14 15 5 5 11 6 6 11 1 1 2 8 8 9 2 2 2 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 7 10 10 20 21 21 5 6 6 8 12 12 9 13 13 14 15 16 15 16 16 11 17 17 11 18 18 2 3 3 9 19 19 117.9953 122.2767 119.6592 124.6667 114.9287 118.8247 122.3067 118.8517 118.8335 119.8605 119.3429 120.7858 120.6259 120.4921 118.8629 109.2577 113.1643 109.6857 108.116 107.2397 109.1957 121.2651 118.8073 119.9262 120.5015 119.2718 120.2228 124.5483 120.2234 115.2257 118.9078 120.5866 120.5051 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 7 7 10 10 4 4 4 10 10 10 4 4 7 7 20 20 21 21 2 2 6 6 2 2 5 5 4 4 12 12 4 4 13 13 5 5 17 17 6 6 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 5 6 5 6 14 15 16 14 15 16 1 3 1 3 1 2 1 2 8 12 8 12 9 13 9 13 11 17 11 17 11 18 11 18 9 19 9 19 8 19 8 -152.453 26.4983 30.5756 -150.4731 28.6335 -91.8796 145.9185 -154.3131 85.1738 -37.028 -13.5047 167.09 169.5727 -9.8326 164.3597 -16.2072 -1.0746 178.3586 178.6152 -2.5694 -0.3364 178.479 -178.204 3.4003 0.7843 -177.6114 -0.3526 -179.9196 -179.1506 1.2824 -0.5492 -179.8368 177.8723 -1.4154 0.5937 -179.6602 -179.8441 -0.0981 -0.1413 -179.8876 179.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,9,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s6;s1s2s3;s8s9;s5;s6;s7;s7;s7;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364935 0.000000 2.255961 2.413947 0.000000 2.908857 1.395265 3.655128 0.000000 2.941484 2.416338 4.098641 1.394724 0.000000 4.119894 2.416131 4.825835 1.394825 2.415841 0.000000 3.631647 1.494724 2.852600 2.513395 3.736648 2.930906 0.000000 4.165966 3.690901 5.492515 2.415946 1.394905 2.789722 4.887041 0.000000 5.067128 3.690721 6.054532 2.415935 2.789602 1.394906 4.302396 2.415909 0.000000 1.233711 1.443320 1.384984 2.468335 2.902225 3.688774 2.523619 4.274140 4.842727 0.000000 5.085937 4.184932 6.332166 2.789667 2.415892 2.415995 5.114346 1.394787 1.394844 5.077636 0.000000 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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 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 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 1.13245 0.85925 0.97013 0.84034 1.27194 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0.16802 2.0217 -3.3399 2.6187 4.7010 -49.0122 -61.4274 -68.6393 -5.5539 7.3174 4.5753 10.6807 -1.7344 -8.9463 -5.5539 7.3174 4.5753 38.0808 -2.0674 -1.6876 -7.9803 1.2773 15.6212 3.3486 -1.8652 4.9804 -2.8438 -1373.6486 -551.2772 -149.8012 35.8507 64.3001 -9.0345 18.8170 -6.4438 -7.9245 -358.5175 -326.6379 -120.2422 11.6593 7.3002 -3.2892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,9,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s6;s1s2s3;s8s9;s5;s6;s7;s7;s7;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376948 0.000000 2.313424 2.377252 0.000000 2.922142 1.441354 3.719329 0.000000 2.832703 2.508974 4.411221 1.423035 0.000000 4.280781 2.466525 4.760592 1.423443 2.450506 0.000000 3.686867 1.477523 2.752180 2.501974 3.783487 2.882276 0.000000 4.145628 3.787836 5.798006 2.452564 1.410927 2.812105 4.914047 0.000000 5.242579 3.766586 6.071593 2.462667 2.828914 1.411294 4.268473 2.433847 0.000000 1.268125 1.416009 1.399126 2.502473 3.024989 3.728930 2.501749 4.415252 4.927212 0.000000 5.200554 4.293853 6.520376 2.853301 2.461685 2.451455 5.125628 1.413749 1.412295 5.216530 0.000000 2.180355 2.741170 4.120330 2.175816 1.090239 3.437580 4.133615 2.180362 3.919033 2.749382 3.450427 0.000000 4.811599 2.694221 4.779137 2.192320 3.449285 1.094795 2.564781 3.906287 2.163791 4.016522 3.433562 4.351674 0.000000 4.432625 2.113959 3.797852 2.591260 3.853127 2.602416 1.101153 4.773958 3.846407 3.370299 4.787149 4.378828 2.234850 0.000000 4.239161 2.169170 3.028880 3.075403 4.448943 3.141326 1.109951 5.498594 4.519889 3.030109 5.545504 4.877880 2.512853 1.790143 0.000000 3.858300 2.120984 2.484165 3.356826 4.464871 3.926292 1.103288 5.693257 5.287187 2.655963 6.050356 4.597528 3.649240 1.774795 1.804029 0.000000 4.575748 4.668739 6.485632 3.438800 2.163846 3.908066 5.878144 1.096002 3.430175 5.086581 2.178513 2.497273 5.002232 5.769263 6.511955 6.576410 0.000000 6.265819 4.634589 6.912851 3.449341 3.924841 2.169246 4.893685 3.432358 1.096016 5.861427 2.180400 5.014900 2.475784 4.360575 4.986132 5.938719 4.343905 0.000000 6.202115 5.389047 7.605880 3.948566 3.453369 3.445453 6.187324 2.184976 2.182796 6.290909 1.095270 4.355393 4.336878 5.784789 6.577590 7.117424 2.517854 2.519989 0.000000 3.241331 2.635110 1.016599 4.039268 4.979884 4.837179 2.465414 6.325014 6.219200 2.146881 6.867729 4.865601 4.623168 3.543238 2.467429 2.114376 7.117518 6.943726 7.958496 0.000000 2.472530 3.281516 1.017677 4.529761 5.015822 5.656333 3.765695 6.400385 6.915694 2.047805 7.245842 4.542386 5.740476 4.798670 4.015355 3.413506 6.972684 7.796029 8.312709 1.751210 0.000000 2.3850099 0.7368583 0.5805936 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= 129 129 129 129 129 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 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= 3566 LenP2D= 12735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.84D-04 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.674156075046 -494.572365685267 0.101790389779 -494.838255821228 -0.265890135962 -494.891729800619 -0.053473979391 -494.935392722408 -0.043662921789 -494.937912701386 -0.002519978977 -494.938284681089 -0.000371979703 -494.938326603280 -0.000041922191 -494.938328909980 -0.000002306700 -494.938372947950 -0.000044037970 -494.938372959859 -0.000000011908 -494.938373114226 -0.000000154367 -494.938373145591 -0.000000031366 -494.938373163216 -0.000000017625 -494.938373163805 -0.000000000589 -494.938373163827 -0.000000000022 -494.938373163832 -0.000000000005 -494.938373164 17 4.930288495926e+02 -2.333274335287e+03 7.557189484621e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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. 7.95397019e-01 -1.31403022e+00 1.03026199e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015050107 0.036746485 -0.022854900 0.053190184 -0.004290634 0.006331539 0.008266305 -0.017071460 0.014322880 0.006421126 -0.003292676 -0.005495765 -0.004444793 0.018550316 0.009473651 -0.009183489 -0.013714471 -0.004610896 -0.012733761 0.012878461 -0.001648333 0.000724320 0.005716074 0.001606487 -0.005728936 -0.004289082 -0.000668527 0.000326887 -0.024018877 0.008503579 -0.017035535 0.002535749 -0.001299356 0.006256800 0.000884049 -0.001174053 0.005077265 -0.004709130 -0.001327395 -0.003031991 -0.007002149 -0.003248081 -0.002420804 -0.007338243 0.005524250 0.004930695 0.003410080 -0.001146932 -0.001163796 0.005909343 0.002050851 -0.003926780 -0.004779364 -0.001993775 -0.006533584 0.001438100 -0.000146440 -0.000084566 -0.002306679 0.003630957 -0.003855440 0.004744108 -0.005829740 0.053190184 0.011444691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.951319458509 -494.951349846152 -0.000030387643 -494.951349415282 0.000000430871 -494.951350023640 -0.000000608358 -494.951350061254 -0.000000037614 -494.951350073266 -0.000000012013 -494.951350073629 -0.000000000363 -494.951350073646 -0.000000000017 -494.951350073648 -0.000000000002 -494.951350074 9 4.924915004966e+02 -2.320820252536e+03 7.497961423945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724472 -14.042743 -14.019454 -10.027653 -9.948025 -9.944229 -9.903572 -9.903101 -9.898771 -9.897338 -9.891949 -0.955741 -0.867865 -0.822248 -0.763741 -0.678130 -0.671656 -0.648293 -0.578465 -0.543719 -0.518938 -0.501721 -0.462135 -0.456860 -0.425526 -0.421270 -0.394625 -0.388937 -0.369760 -0.362153 -0.357744 -0.346822 -0.321063 -0.311991 -0.297639 -0.254471 -0.227077 -0.219366 -0.205978 -0.187111 -0.033796 -0.030462 0.011161 0.049255 0.066192 0.098110 0.101420 0.108257 0.111431 0.126251 0.139541 0.147582 0.153066 0.172748 0.179625 0.181378 0.217848 0.227358 0.231740 0.236013 0.257548 0.274392 0.282882 0.293204 0.296765 0.315191 0.321679 0.340230 0.349930 0.361043 0.366272 0.373296 0.382529 0.396013 0.398977 0.414721 0.423660 0.431006 0.433237 0.446141 0.473847 0.479921 0.492658 0.505295 0.519990 0.527741 0.587218 0.608734 0.623382 0.637856 0.651862 0.666110 0.670569 0.716357 0.777055 0.794511 0.806352 0.871667 0.897316 0.911412 0.926255 0.939397 0.947192 0.974373 0.977030 1.021196 1.044420 1.065218 1.088259 1.093942 1.133078 1.188544 1.213850 1.302583 1.337279 1.349530 1.488753 1.513424 1.680143 22.289181 22.396224 22.537032 22.557760 22.564310 22.639715 22.683927 22.778612 31.451445 31.525122 41.557023 29.117763 22.046597 22.046351 15.960758 15.957726 15.957279 15.954994 15.955807 15.955869 15.956162 15.954522 2.324024 2.121432 2.024370 1.547280 1.612342 1.609678 1.628898 1.639940 1.455018 1.587200 1.382951 1.309966 1.464091 1.247723 1.296573 1.189573 1.426102 1.287936 1.239046 1.335709 2.240718 1.088270 1.455110 1.376408 1.386978 1.875867 1.307131 2.292218 1.629372 1.553372 1.432030 2.180363 1.358944 1.535104 1.389287 1.426552 1.171652 1.378493 1.446427 1.244007 1.162918 1.152445 2.201497 1.379480 1.484678 1.270751 1.217615 1.561126 1.208193 1.751089 1.476367 1.568593 1.280287 1.690039 1.432522 1.632736 1.757369 1.418171 1.673035 1.425373 1.756140 1.806919 2.124441 1.645940 1.619996 1.725693 1.903321 2.121796 2.317541 2.249195 2.070734 1.731767 2.716193 2.522364 2.102802 2.042530 2.154384 2.936427 2.659944 1.935258 1.897850 2.321683 3.004528 2.593463 2.614619 2.546312 3.081148 2.783752 2.852469 2.938565 2.986757 2.968082 2.898679 2.836756 2.953976 2.943586 2.706959 2.723522 2.691208 2.616729 2.689366 2.636304 2.766628 2.765379 3.376673 3.117350 3.933623 5.057300 57.408749 57.396089 57.393495 57.408824 57.406023 57.391483 57.396525 57.381304 80.073440 80.071690 105.846537 4.924915004966D+02 PT1240.900S 2017-06-13T11:46:13.000+02:00 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 N N C C C C C C C C H H H H H H H H H H -0.240387 -0.274113 -0.645145 0.511119 -0.338149 -0.382075 -0.642069 -0.234519 -0.239883 0.207618 -0.255767 0.254294 0.227817 0.242136 0.242723 0.223859 0.230701 0.227783 0.230242 0.310300 0.343514 0.00000 -9.94423 -9.90357 -9.90310 -9.89877 -9.89734 -9.89195 -0.95574 -0.86787 -0.82225 -0.76374 -0.67813 -0.67166 -0.64829 -0.57847 -0.54372 -0.51894 -0.50172 -0.46214 -0.45686 -0.42553 -0.42127 -0.39463 -0.38894 -0.36976 -0.36215 -0.35774 -0.34682 -0.32106 -0.31199 -0.29764 -0.25447 -0.22708 -0.21937 -0.20598 -0.18711 -0.03380 -0.03046 0.01116 0.04926 0.06619 0.09811 0.10142 0.10826 0.11143 0.12625 0.13954 0.14758 0.15307 0.17275 0.17963 0.18138 0.21785 0.22736 0.23174 0.23601 0.25755 0.27439 0.28288 0.29320 0.29676 0.31519 0.32168 0.34023 0.34993 0.36104 0.36627 0.37330 0.38253 0.39601 0.39898 0.41472 0.42366 0.43101 0.43324 0.44614 0.47385 0.47992 0.49266 0.50530 0.51999 0.52774 0.58722 0.60873 0.62338 0.63786 0.65186 0.66611 0.67057 0.71636 0.77705 0.79451 0.80635 0.87167 0.89732 0.91141 0.92626 0.93940 0.94719 0.97437 0.97703 1.02120 1.04442 1.06522 1.08826 1.09394 1.13308 1.18854 1.21385 1.30258 1.33728 1.34953 1.48875 1.51342 1.68014 22.28918 22.39622 22.53703 22.55776 22.56431 22.63972 22.68393 22.77861 31.45144 31.52512 41.55702 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72447 -14.04274 -14.01945 -10.02765 -9.94803 -9.94423 -9.90357 -9.90310 -9.89877 -9.89734 -9.89195 -0.95574 -0.86787 -0.82225 -0.76374 -0.67813 -0.67166 -0.64829 -0.57847 -0.54372 -0.51894 -0.50172 -0.46214 -0.45686 -0.42553 -0.42127 -0.39463 -0.38894 -0.36976 -0.36215 -0.35774 -0.34682 -0.32106 -0.31199 -0.29764 -0.25447 -0.22708 -0.21937 -0.20598 -0.18711 -0.03380 -0.03046 0.01116 0.04926 0.06619 0.09811 0.10142 0.10826 0.11143 0.12625 0.13954 0.14758 0.15307 0.17275 0.17963 0.18138 0.21785 0.22736 0.23174 0.23601 0.25755 0.27439 0.28288 0.29320 0.29676 0.31519 0.32168 0.34023 0.34993 0.36104 0.36627 0.37330 0.38253 0.39601 0.39898 0.41472 0.42366 0.43101 0.43324 0.44614 0.47385 0.47992 0.49266 0.50530 0.51999 0.52774 0.58722 0.60873 0.62338 0.63786 0.65186 0.66611 0.67057 0.71636 0.77705 0.79451 0.80635 0.87167 0.89732 0.91141 0.92626 0.93940 0.94719 0.97437 0.97703 1.02120 1.04442 1.06522 1.08826 1.09394 1.13308 1.18854 1.21385 1.30258 1.33728 1.34953 1.48875 1.51342 1.68014 22.28918 22.39622 22.53703 22.55776 22.56431 22.63972 22.68393 22.77861 31.45144 31.52512 41.55702 0.58056 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09504 0.06617 0.03817 -0.00070 0.00774 -0.00953 -0.02360 0.01681 -0.00713 0.02282 0.00907 -0.02172 0.01598 0.00771 -0.00704 -0.00950 -0.01105 -0.00981 0.00126 -0.00624 -0.05653 0.01035 0.01053 0.00672 0.00146 0.00028 0.00171 0.00133 -0.00195 0.00129 0.00258 0.00102 -0.00921 0.00963 -0.01061 -0.00919 0.00567 -0.00916 0.01085 0.00784 0.00276 0.00724 0.01114 -0.01885 -0.00945 0.01659 -0.01271 -0.04261 0.00545 0.01322 0.00722 0.01636 0.00847 -0.00227 -0.00076 0.00443 0.00353 0.01015 -0.01223 -0.00504 -0.00288 0.00146 -0.00841 -0.00232 -0.00300 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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 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 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 1.13250 0.85923 0.97011 0.85765 1.27202 1.01549 1.09988 0.44896 0.23255 0.40985 1.15913 0.83114 0.81292 0.72228 0.95344 0.96781 1.17054 0.11735 0.09301 0.41212 1.15910 0.83134 0.82132 0.73517 0.97039 0.98576 1.19015 0.22501 0.19889 0.54656 1.17442 0.81412 0.76471 0.32424 0.80123 0.94783 0.81082 -0.11331 -0.14832 0.19656 1.17437 0.81407 0.75459 0.54449 0.93840 0.92279 0.75714 0.05798 0.13250 0.22912 1.17435 0.81411 0.74910 0.53611 0.91649 0.91953 0.79103 0.02898 0.16725 0.26996 1.17424 0.81438 0.73123 0.72858 0.95691 0.80153 0.93438 0.23937 0.10150 0.21154 1.17442 0.81413 0.75571 0.53183 0.91622 0.93250 0.75379 -0.01979 0.11604 0.24801 1.17441 0.81414 0.75436 0.52903 0.91896 0.92523 0.76061 0.05140 0.05896 0.24232 1.17451 0.81444 0.79241 0.14392 0.83764 0.86057 0.78546 0.11027 0.06847 0.15756 1.17440 0.81419 0.75386 0.52755 0.93555 0.90425 0.76880 0.14285 -0.01439 0.24576 0.50652 0.19500 0.51843 0.24524 0.51009 0.22843 0.51088 0.26245 0.51131 0.24313 0.51601 0.25917 0.51659 0.26125 0.51602 0.25682 0.49439 0.18067 0.48774 0.16947 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 N N C C C C C C C C H H H H H H H H H H -0.298240 -0.239763 -0.663685 0.427690 -0.325465 -0.366899 -0.693654 -0.222855 -0.229427 0.254742 -0.252819 0.298481 0.236334 0.261476 0.226672 0.245561 0.224815 0.222163 0.227157 0.324932 0.342784 0.00000 6.81902181e-01 -1.68991427e+00 -1.33727087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7332 -4.2953 -0.3399 4.6443 -49.4662 -62.1687 -69.0594 -8.6896 2.1961 -3.1998 10.7653 -1.9372 -8.8280 -8.6896 2.1961 -3.1998 32.8844 -12.2672 -34.5543 -11.5754 -12.8188 6.0464 7.3464 -2.1305 -15.6225 -1.4007 -1437.6831 -578.1556 -143.7275 -0.1357 8.4811 -14.6378 -36.9450 -75.0194 -16.3625 -371.5007 -334.2060 -128.0153 -17.6825 -29.0713 5.1257 0 -494.9513501 7.51E-9 3.589E-5 8.0037004,-1.4402933,-6.5634071,-6.4605379,1.6327608,-2.3789914 C01 [X(C8H10N2O1)] 0.6819022 -1.6899143 -0.1337271 @ -0.000027001 -0.000060765 -0.000000709 -0.000097293 0.000067787 -0.000023122 0.000006551 -0.000012291 0.000017999 0.000156230 -0.000047864 0.000039308 -0.000016684 -0.000003789 0.000007052 -0.000046137 -0.000011285 0.000008665 0.000043210 -0.000109237 -0.000025696 0.000014572 0.000020338 0.000003554 0.000007267 0.000005966 -0.000002879 0.000010240 0.000105672 0.000024373 -0.000016780 -0.000000740 -0.000003213 0.000005559 0.000009817 -0.000005849 -0.000006738 -0.000003142 -0.000024855 -0.000014426 0.000024140 -0.000012018 -0.000003663 0.000013315 -0.000005153 -0.000007118 0.000021736 0.000009217 0.000005385 0.000004390 0.000004934 -0.000000264 -0.000003776 -0.000013109 -0.000001955 0.000002638 0.000005117 -0.000011533 -0.000006960 -0.000004253 0.000000577 -0.000015948 0.000000638 140.09839999999997 AuxInfo=1/0/N:7,11,8,9,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s6;s1s2s3;s8s9;s5;s6;s7;s7;s7;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078316 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:7,11,8,9,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s6;s1s2s3;s8s9;s5;s6;s7;s7;s7;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4605.inp" -scrdir="/scratch/" chk=000078316-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 000078316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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| 0.000161 0.000045 0.021816 0.005048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.5812832840 130 304 130 40 40 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 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,9,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s6;s1s2s3;s8s9;s5;s6;s7;s7;s7;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376947 0.000000 2.313424 2.377253 0.000000 2.922142 1.441354 3.719330 0.000000 2.832703 2.508974 4.411222 1.423034 0.000000 4.280781 2.466525 4.760592 1.423443 2.450506 0.000000 3.686866 1.477523 2.752179 2.501974 3.783487 2.882276 0.000000 4.145628 3.787836 5.798006 2.452563 1.410926 2.812105 4.914047 0.000000 5.242579 3.766587 6.071593 2.462667 2.828914 1.411294 4.268474 2.433847 0.000000 1.268125 1.416009 1.399127 2.502473 3.024989 3.728929 2.501748 4.415252 4.927212 0.000000 5.200553 4.293853 6.520377 2.853300 2.461684 2.451455 5.125628 1.413749 1.412295 5.216529 0.000000 2.180354 2.741169 4.120330 2.175815 1.090238 3.437579 4.133615 2.180362 3.919033 2.749382 3.450426 0.000000 4.811598 2.694221 4.779137 2.192320 3.449285 1.094794 2.564782 3.906286 2.163791 4.016522 3.433561 4.351673 0.000000 4.432624 2.113959 3.797852 2.591261 3.853127 2.602416 1.101153 4.773957 3.846407 3.370299 4.787149 4.378827 2.234850 0.000000 4.239160 2.169170 3.028880 3.075403 4.448943 3.141326 1.109950 5.498593 4.519890 3.030108 5.545504 4.877880 2.512853 1.790142 0.000000 3.858299 2.120983 2.484165 3.356826 4.464871 3.926292 1.103287 5.693256 5.287187 2.655962 6.050355 4.597528 3.649240 1.774794 1.804028 0.000000 4.575749 4.668739 6.485632 3.438800 2.163846 3.908066 5.878145 1.096002 3.430175 5.086581 2.178513 2.497273 5.002232 5.769263 6.511955 6.576410 0.000000 6.265818 4.634589 6.912851 3.449341 3.924841 2.169246 4.893685 3.432357 1.096015 5.861427 2.180399 5.014900 2.475784 4.360575 4.986132 5.938719 4.343905 0.000000 6.202114 5.389047 7.605881 3.948565 3.453369 3.445453 6.187325 2.184975 2.182796 6.290908 1.095271 4.355393 4.336878 5.784789 6.577590 7.117424 2.517853 2.519989 0.000000 3.241331 2.635110 1.016599 4.039268 4.979884 4.837178 2.465413 6.325014 6.219200 2.146881 6.867729 4.865601 4.623167 3.543238 2.467428 2.114376 7.117518 6.943725 7.958496 0.000000 2.472530 3.281516 1.017677 4.529761 5.015822 5.656333 3.765695 6.400384 6.915694 2.047805 7.245841 4.542386 5.740476 4.798670 4.015355 3.413506 6.972684 7.796029 8.312708 1.751211 0.000000 C8H10N2O 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 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,9,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s6;s1s2s3;s8s9;s5;s6;s7;s7;s7;s8;s9;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3850105 0.7368583 0.5805936 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= 3566 LenP2D= 12735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.84D-04 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= 128 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.699411956324 -494.565078731803 0.134333224522 -494.858954974886 -0.293876243083 -494.902064832701 -0.043109857816 -494.940827592016 -0.038762759314 -494.950683892603 -0.009856300588 -494.951288641194 -0.000604748591 -494.951332553571 -0.000043912376 -494.951335853069 -0.000003299499 -494.951337077433 -0.000001224364 -494.951336829991 0.000000247442 -494.951337268556 -0.000000438565 -494.951337295473 -0.000000026917 -494.951337310695 -0.000000015222 -494.951337311381 -0.000000000686 -494.951337311396 -0.000000000015 -494.951337311407 -0.000000000011 -494.951337311 17 4.924915628319e+02 -2.320820358829e+03 7.497961754019e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 5.45D-15 1.52D-09 XBig12= 2.78D+02 1.11D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 6.65D+01 1.99D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 3.47D-01 1.05D-01. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.47D-04 9.39D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 2.04D-08 1.61D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.73D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 4.16D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.871 3.131 107.443 1.326 -6.395 50.405 257.175 5.883 226.594 5.420 -18.915 77.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT464.100S 2017-06-13T11:47:20.000+02:00 -18.72448 -14.04275 -14.01945 -10.02765 -9.94802 -9.94423 -9.90357 -9.90310 -9.89877 -9.89734 -9.89194 -0.95574 -0.86787 -0.82225 -0.76374 -0.67813 -0.67165 -0.64829 -0.57846 -0.54372 -0.51894 -0.50172 -0.46214 -0.45686 -0.42553 -0.42127 -0.39462 -0.38893 -0.36976 -0.36215 -0.35775 -0.34682 -0.32106 -0.31199 -0.29764 -0.25447 -0.22708 -0.21936 -0.20598 -0.18711 -0.03379 -0.03046 0.01117 0.04925 0.06619 0.09811 0.10142 0.10827 0.11143 0.12625 0.13955 0.14758 0.15309 0.17275 0.17962 0.18138 0.21786 0.22738 0.23173 0.23602 0.25755 0.27439 0.28289 0.29321 0.29677 0.31516 0.32169 0.34023 0.34994 0.36103 0.36632 0.37329 0.38251 0.39603 0.39896 0.41471 0.42368 0.43099 0.43323 0.44615 0.47384 0.47993 0.49262 0.50529 0.52002 0.52775 0.58720 0.60872 0.62338 0.63780 0.65190 0.66613 0.67055 0.71637 0.77708 0.79454 0.80637 0.87167 0.89732 0.91142 0.92625 0.93941 0.94720 0.97438 0.97704 1.02119 1.04443 1.06522 1.08826 1.09393 1.13307 1.18856 1.21385 1.30260 1.33726 1.34952 1.48874 1.51336 1.68013 22.28918 22.39622 22.53703 22.55776 22.56431 22.63972 22.68393 22.77862 31.45145 31.52511 41.55702 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 N N C C C C C C C C H H H H H H H H H H -0.298232 -0.239780 -0.663688 0.427754 -0.325435 -0.366877 -0.693641 -0.222917 -0.229418 0.254702 -0.252788 0.298475 0.236313 0.261472 0.226683 0.245542 0.224844 0.222150 0.227139 0.324924 0.342780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.298232 -0.239780 0.004015 0.427754 -0.026960 -0.130565 0.040056 0.001926 -0.007268 0.254702 -0.025650 0.00000 7.15972156e-01 1.68052875e+00 4.67767246e-02 1.47870748e+02 3.13075221e+00 1.07442531e+02 1.32587916e+00 -6.39505147e+00 5.04050156e+01 -13.4772 -11.0044 -0.0005 0.0001 0.0007 4.8707 37.5345 81.3962 132.6123 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 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