Gaussian 09 GINC-KIMIK2063 CBGUSER 000287275 EM64L-G09RevD.01 15-Apr-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 100.0776 0 1 AuxInfo=1/0/N:3,5,4,8,7,6,2,1/CRV:4.2,5.3,6.3,7.1/rA:16NN1CCCC3C3C2HHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s7;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14047.inp" -scrdir="/scratch/" chk=000287275.chk nprocshared=4 mem=3GB #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 000287275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 7 6 15 16 8 4 5 9 10 6 11 12 7 13 14 7 8 1.3899 1.0106 1.0065 1.1595 1.5474 1.5496 1.1024 1.1023 1.5138 1.1039 1.1062 1.5106 1.1052 1.1046 1.3665 1.4087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 4 5 5 6 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 15 16 16 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 7 7 6 8 8 118.1059 118.599 114.2051 106.9211 110.8299 110.8384 110.8343 110.8332 106.6363 104.5004 111.5181 111.3841 111.7884 111.0082 106.7378 105.0201 111.4965 111.6201 110.9267 111.0892 106.7731 120.4934 127.1811 112.1769 111.3617 121.321 127.3172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 2 2 8 8 7 7 15 15 -1 -2 179.9849 estimate D2E/DX2|estimate D2E/DX2 180.2716 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 15 15 16 16 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 11 11 12 12 3 3 13 13 14 14 1 1 4 4 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 7 4 7 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 7 1 7 1 7 6 8 6 8 6 8 5 8 5 8 169.1956 -15.5971 24.052 -160.7407 -0.9674 -121.9038 118.9628 -121.8649 117.1987 -1.9347 119.9337 -1.0026 -120.1361 1.3795 -118.828 121.8497 122.2743 2.0668 -117.2555 -119.5249 120.2676 0.9453 176.0317 0.154 -63.2117 120.9106 55.8496 -120.0282 -1.3464 178.7744 119.2381 -60.6411 -122.1669 57.9538 -174.7739 5.0964 0.7671 -179.3626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10632 LenC2= 2033 LenP2D= 7732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.50D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00531 0.00944 0.01225 0.01641 0.01698 0.03280 0.03473 0.04910 0.05294 0.05717 0.05855 0.07000 0.07413 0.07437 0.08011 0.08323 0.09257 0.09910 0.11001 0.15195 0.15979 0.16543 0.21633 0.23506 0.25004 0.27119 0.27398 0.29645 0.30557 0.33012 0.33110 0.33177 0.33269 0.33424 0.33537 0.44193 0.45824 0.46130 0.47584 0.49391 1.07511 RFO step: Lambda=-2.48337848D-07. 1 2 0.00091400 0.00000063 0.00000250 0.00000245 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.60310 1.92550 1.91939 2.27300 2.94088 2.94899 2.08529 2.08796 2.87709 2.09100 2.09629 2.89233 2.09535 2.08736 2.62020 2.67916 2.10247 2.11235 2.06634 1.83786 1.96323 1.90626 1.96518 1.90612 1.88417 1.79778 1.96942 1.94629 1.96795 1.91049 1.87240 1.79100 1.94522 1.95640 1.93885 1.96521 1.86872 2.11854 2.22620 1.93726 1.93529 2.18016 2.16662 3.13091 3.14699 -3.08986 -0.00537 0.12140 -3.07730 -0.44680 -2.57387 1.60044 -2.59324 1.56287 -0.54600 1.59828 -0.52879 -2.63766 0.44553 -1.63060 2.55832 2.59072 0.51459 -1.57968 -1.59964 2.60741 0.51314 -2.90591 0.28416 -0.77785 2.41223 1.30489 -1.78821 -0.28404 2.90661 1.79656 -1.29598 -2.39077 0.79989 -3.08865 0.00433 0.00073 3.09371 0.00004 0.00006 0.00006 0.00014 0.00002 0.00005 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00008 0.00001 0.00002 0.00005 0.00010 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00015 -0.00018 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00009 0.00010 0.00009 -0.00005 -0.00003 0.00014 0.00005 -0.00008 -0.00011 0.00007 0.00000 -0.00034 -0.00001 0.00007 0.00021 0.00020 -0.00009 0.00012 0.00004 -0.00020 0.00017 0.00008 -0.00002 0.00017 -0.00019 -0.00019 -0.00018 0.00044 -0.00001 0.00017 -0.00020 -0.00021 0.00027 -0.00029 0.00027 0.00015 -0.00017 0.00015 -0.00003 -0.00013 0.00001 0.00077 -0.00080 -0.00022 -0.00022 0.00035 0.00033 -0.00153 -0.00154 -0.00125 -0.00102 -0.00095 -0.00120 -0.00096 -0.00089 -0.00112 -0.00089 -0.00082 0.00124 0.00092 0.00116 0.00131 0.00099 0.00123 0.00117 0.00086 0.00109 0.00080 0.00081 0.00045 0.00046 0.00030 0.00031 -0.00078 -0.00021 -0.00046 0.00011 -0.00039 0.00018 0.00000 -0.00051 0.00000 -0.00051 -0.00007 0.00002 0.00001 0.00014 0.00003 0.00003 0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00010 0.00002 0.00002 0.00004 0.00006 -0.00003 -0.00011 0.00001 0.00010 0.00009 -0.00011 0.00004 -0.00021 0.00007 -0.00001 0.00006 -0.00003 0.00006 -0.00004 -0.00005 -0.00002 -0.00013 0.00000 0.00010 0.00014 -0.00007 0.00009 -0.00011 0.00001 0.00008 0.00044 -0.00052 -0.00048 0.00036 -0.00057 -0.00088 0.00165 0.00134 0.00028 0.00018 0.00021 0.00011 0.00001 0.00004 0.00003 -0.00007 -0.00003 -0.00026 -0.00030 -0.00011 -0.00006 -0.00010 0.00009 -0.00009 -0.00012 0.00006 -0.00047 -0.00021 -0.00037 -0.00010 -0.00042 -0.00015 0.00015 0.00006 0.00003 -0.00006 0.00010 0.00000 0.00031 0.00044 0.00004 0.00016 0.00002 0.00012 0.00010 0.00008 0.00000 0.00017 0.00005 -0.00004 -0.00013 0.00011 -0.00002 -0.00044 0.00001 0.00009 0.00025 0.00026 -0.00011 0.00002 0.00006 -0.00010 0.00027 -0.00003 0.00002 -0.00004 -0.00012 -0.00020 -0.00012 0.00042 0.00004 0.00013 -0.00025 -0.00023 0.00013 -0.00029 0.00036 0.00029 -0.00025 0.00025 -0.00014 -0.00012 0.00009 0.00121 -0.00132 -0.00070 0.00014 -0.00022 -0.00054 0.00012 -0.00020 -0.00097 -0.00083 -0.00073 -0.00109 -0.00095 -0.00085 -0.00109 -0.00095 -0.00085 0.00098 0.00062 0.00104 0.00125 0.00090 0.00132 0.00109 0.00073 0.00115 0.00032 0.00060 0.00008 0.00035 -0.00012 0.00016 -0.00063 -0.00015 -0.00043 0.00004 -0.00029 0.00018 0.00032 -0.00007 0.00003 -0.00035 2.60312 1.92562 1.91949 2.27308 2.94088 2.94916 2.08534 2.08792 2.87696 2.09111 2.09627 2.89188 2.09536 2.08745 2.62045 2.67942 2.10236 2.11237 2.06640 1.83775 1.96349 1.90623 1.96520 1.90608 1.88405 1.79758 1.96930 1.94670 1.96800 1.91062 1.87215 1.79077 1.94535 1.95611 1.93921 1.96550 1.86847 2.11879 2.22607 1.93713 1.93538 2.18137 2.16530 3.13022 3.14713 -3.09008 -0.00592 0.12152 -3.07750 -0.44776 -2.57471 1.59971 -2.59432 1.56192 -0.54685 1.59720 -0.52974 -2.63851 0.44651 -1.62998 2.55936 2.59197 0.51548 -1.57837 -1.59855 2.60814 0.51429 -2.90559 0.28476 -0.77777 2.41259 1.30478 -1.78805 -0.28467 2.90646 1.79613 -1.29593 -2.39106 0.80007 -3.08834 0.00427 0.00076 3.09336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000037 0.005483 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.499558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 7 6 15 16 8 4 5 9 10 6 11 12 7 13 14 7 8 1.3775 1.0189 1.0157 1.2028 1.5562 1.5605 1.1035 1.1049 1.5225 1.1065 1.1093 1.5306 1.1088 1.1046 1.3866 1.4177 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 15 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 4 5 5 6 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 15 16 16 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 7 7 6 8 8 120.4624 121.0285 118.3924 105.3015 112.4845 109.2208 112.5966 109.2128 107.9552 103.0051 112.8396 111.514 112.7555 109.4627 107.2805 102.6168 111.4529 112.0935 111.0877 112.5981 107.0696 121.3836 127.5521 110.9966 110.8837 124.9142 124.1382 -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 = 0.0001|-DE/DX = -0.0002 A28 2 8 7 15 -1 179.388 -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 15 15 16 16 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 11 11 12 12 3 3 13 13 14 14 1 1 4 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 7 4 7 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 7 1 7 1 7 6 8 6 8 6 8 5 8 5 -177.0358 -0.3078 6.9554 -176.3166 -25.5995 -147.4719 91.6986 -148.5815 89.546 -31.2835 91.575 -30.2975 -151.127 25.5271 -93.4266 146.5807 148.4374 29.4836 -90.509 -91.6527 149.3935 29.4009 -166.4967 16.2814 -44.5674 138.2108 74.7648 -102.4571 -16.2743 166.5367 102.935 -74.2539 -136.981 45.83 -176.9667 0.2483 0.0416 -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 0 100.0776 AuxInfo=1/0/N:3,5,4,8,7,6,2,1/CRV:4.2,5.3,6.3,7.1/rA:16NN1CCCC3C3C2HHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s7;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.880120 0.000000 3.748635 4.915541 0.000000 2.521603 4.906694 1.547408 0.000000 3.729281 3.593199 1.549564 2.488253 0.000000 1.389864 3.566162 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0.00080 -0.00963 -0.02935 0.03164 0.00017 0.00000 0.00002 -0.00021 -0.00007 -0.00023 -0.00015 -0.00003 0.10553 -0.02706 -0.06569 -0.02832 0.07335 0.02494 -0.12248 -0.03888 -0.22126 -0.01033 0.09540 0.02092 -0.02554 0.01266 0.03561 -0.02351 -0.00249 -0.02068 0.00986 -0.01118 -0.02833 -0.03478 0.02531 -0.09311 -0.00412 -0.03060 -0.04291 0.01129 0.08573 0.00979 0.08842 -0.01910 -0.00671 0.00471 -0.03417 -0.02967 0.05763 -0.00993 0.00884 0.02315 -0.01385 -0.08052 0.01089 -0.13097 -0.02521 -0.01124 0.00226 -0.02516 -0.00946 -0.03753 0.11667 0.10150 -0.10076 0.00007 -0.09997 -0.10628 0.05209 -0.05408 -0.14889 0.10509 0.01170 0.10820 0.27513 0.01505 -0.19621 0.11672 -0.04566 -0.91254 -0.08865 0.62997 0.24443 0.38842 0.10059 0.04752 0.30718 0.08011 -0.26171 0.29599 -0.55714 -0.20399 0.01248 0.00336 -0.00370 0.00669 0.00344 0.00550 -0.01174 -0.00192 0.00046 -0.00020 -0.00053 0.00065 0.00035 0.00033 0.00082 0.00039 0.00964 0.00185 -0.01463 -0.01429 0.01485 0.01432 -0.06345 -0.01997 -0.13269 -0.00483 0.09574 0.01685 -0.02703 0.02744 0.04245 -0.01242 -0.00199 -0.02110 -0.00949 -0.02499 -0.04419 -0.08927 0.20570 -1.12274 -0.38423 -0.12538 -0.54211 0.59342 1.05759 0.04926 0.59990 -0.98032 -0.30072 -0.06197 -0.13156 -0.37767 0.41158 -0.05368 0.01847 0.10300 -0.22685 -0.79636 -0.07914 -0.07407 0.11003 -0.24976 -0.03146 -0.09060 -0.32396 -0.62852 0.63355 0.25384 -0.34644 0.18290 -0.20687 0.17497 0.18719 -0.36914 -0.58981 0.47714 0.12324 -0.13056 -1.51997 -1.58514 0.05606 -0.24276 -0.24033 1.46277 0.04529 -0.76760 0.30983 0.10247 -0.01041 0.03496 -0.27000 0.18204 0.10761 -0.18063 0.72209 0.11168 -0.01972 -0.03930 0.02157 -0.02462 -0.00035 -0.01612 -0.01720 0.01502 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15911 0.83129 0.82509 0.74906 0.99366 0.95718 1.19322 0.17404 0.17642 0.53262 1.16031 0.82973 0.94121 0.73405 1.08844 0.80770 0.85972 0.16188 0.20390 0.23211 1.17428 0.81428 0.72478 0.61199 0.88053 0.84876 0.93390 0.12275 0.08109 0.24621 1.17425 0.81423 0.72716 0.62144 0.87136 0.88083 0.93136 0.12218 0.12110 0.24218 1.17428 0.81421 0.72687 0.65013 0.84314 0.89276 0.93540 0.08777 0.14470 0.25069 1.17449 0.81397 0.76879 0.34416 0.91667 0.85141 0.76702 0.06433 -0.01121 0.17885 1.17416 0.81417 0.73871 0.33164 0.86079 0.90264 0.90914 -0.04723 -0.12536 0.24675 1.17454 0.81363 0.78334 0.28305 0.97167 0.79615 0.80708 0.16186 0.27861 0.20904 0.51647 0.25136 0.51669 0.25238 0.51357 0.25464 0.51103 0.24543 0.51472 0.25203 0.51511 0.25221 0.49849 0.18033 0.50294 0.19438 -5.1857 2.0973 0.8662 5.6604 -58.3375 -38.2516 -48.6043 1.4956 0.2045 2.0598 -9.9397 10.1462 -0.2065 1.4956 0.2045 2.0598 -42.0679 23.9492 5.9199 3.3137 9.7369 3.1248 2.1064 -4.1632 7.1564 -1.1312 -961.8530 -374.8219 -71.4831 9.8202 17.7676 -9.7813 22.7954 10.5848 9.4588 -194.5876 -138.6038 -90.2561 2.6952 1.5655 -0.6389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:3,5,4,8,7,6,2,1/CRV:4.2,5.3,6.3,7.1/rA:16NN1CCCC3C3C2HHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s7;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.842194 0.000000 3.722675 4.968008 0.000000 2.529788 4.943893 1.556245 0.000000 3.746857 3.719403 1.560537 2.477693 0.000000 1.377501 3.583054 2.409622 1.522492 2.403772 0.000000 2.479562 2.620523 2.412737 2.398606 1.530553 1.386552 0.000000 3.022842 1.202819 3.783117 3.764284 2.614677 2.477681 1.417750 0.000000 4.625714 5.865858 1.103488 2.225554 2.230764 3.347860 3.352449 4.695765 0.000000 4.114136 5.300645 1.104899 2.185143 2.188811 2.914370 2.917177 4.171335 1.786115 0.000000 2.798525 5.707158 2.232278 1.106510 3.412067 2.201270 3.267397 4.565163 2.803619 2.410654 0.000000 2.939342 5.449777 2.217810 1.109311 3.010467 2.161949 3.010104 4.304400 2.448408 3.074627 1.784425 0.000000 4.313062 4.037155 2.220458 3.025294 1.108812 3.036970 2.189356 3.046619 2.446413 3.071550 4.070999 3.179533 0.000000 4.549628 3.818982 2.225319 3.400235 1.104584 3.263261 2.204993 2.897000 2.804267 2.397737 4.189276 4.052019 1.780055 0.000000 1.018929 3.307569 4.485241 3.458375 4.210155 2.087792 2.748053 2.777899 5.433461 4.848216 3.788333 3.856118 4.740444 4.903935 0.000000 1.015698 4.844484 4.142604 2.730974 4.482080 2.090824 3.378862 4.034506 4.951778 4.479517 2.652785 3.012335 5.043367 5.323805 1.747594 0.000000 3.2314879 1.7513165 1.1685440 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= 95 95 95 95 96 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10632 LenC2= 2035 LenP2D= 7704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.56D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.302513793621 -342.328447920246 -0.025934126624 -342.402958624444 -0.074510704198 -342.091194315990 0.311764308454 -342.420690067595 -0.329495751606 -342.454169550961 -0.033479483365 -342.454231649064 -0.000062098104 -342.454280378577 -0.000048729512 -342.454282326327 -0.000001947750 -342.454393484211 -0.000111157884 -342.454393565238 -0.000000081027 -342.454393552009 0.000000013230 -342.454393591700 -0.000000039691 -342.454393595496 -0.000000003796 -342.454393595568 -0.000000000072 -342.454393595618 -0.000000000050 -342.454393595620 -0.000000000002 -342.454393596 17 3.410169010580e+02 -1.474960152904e+03 4.522320409613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11816669. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04020531e+00 8.25143071e-01 3.40774339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000573791 -0.008719116 0.006468405 0.092396884 -0.001574953 -0.002076334 -0.006766386 -0.004717132 0.000848302 -0.003347740 0.003015461 -0.002541146 0.002246993 -0.011235158 0.000346871 -0.002701155 0.015998285 -0.004400605 -0.000747987 -0.009550791 0.000925432 -0.081975938 0.006925234 0.001381052 -0.000312078 -0.000166685 -0.000350511 -0.000128063 -0.000239657 0.000678416 -0.000152892 0.002717661 0.001922877 0.000654042 0.002073812 -0.000423091 0.000402353 -0.001562100 -0.000299991 0.000400477 -0.001940585 0.000407539 0.010722288 0.000980743 -0.003073010 -0.010117007 0.007994979 0.000185794 0.092396884 0.018455747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -342.462545223053 -342.462554109658 -0.000008886605 -342.462553680738 0.000000428920 -342.462554160618 -0.000000479881 -342.462554189905 -0.000000029286 -342.462554191752 -0.000000001847 -342.462554192498 -0.000000000746 -342.462554192510 -0.000000000012 -342.462554192503 0.000000000006 -342.462554193 9 3.406564270134e+02 -1.470592430878e+03 4.502830792777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11816112. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -14.030423 -13.990967 -9.965977 -9.928079 -9.919883 -9.914944 -9.908076 -9.906706 -0.862277 -0.811583 -0.767879 -0.673453 -0.644651 -0.550213 -0.540837 -0.501980 -0.485540 -0.432874 -0.376951 -0.370958 -0.358289 -0.342598 -0.327366 -0.315509 -0.290928 -0.284083 -0.281757 -0.270737 -0.178547 -0.042466 -0.004798 0.042441 0.083066 0.085962 0.088792 0.105645 0.114289 0.133426 0.143169 0.156626 0.168017 0.179258 0.199422 0.217115 0.232617 0.239106 0.266033 0.281058 0.286378 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-0.48623 0.33040 0.62078 0.18270 -0.16091 0.15065 0.37147 0.22766 -0.19991 -0.17959 0.72951 0.08167 0.00334 -0.03950 0.02309 -0.02376 0.00480 -0.00039 -0.01150 0.01720 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15903 0.83141 0.81490 0.74509 0.99222 0.96079 1.20442 0.20644 0.18229 0.53874 1.16040 0.82969 0.94656 0.76426 1.05553 0.79615 0.86188 0.17126 0.22281 0.25221 1.17432 0.81428 0.72603 0.62262 0.87998 0.84420 0.92463 0.12938 0.08699 0.22790 1.17427 0.81424 0.72642 0.62800 0.86597 0.88106 0.92640 0.12195 0.13339 0.23889 1.17431 0.81423 0.72581 0.66269 0.83830 0.88909 0.92931 0.09459 0.14870 0.23212 1.17450 0.81403 0.76793 0.34051 0.91458 0.85230 0.76000 0.03235 -0.03477 0.18171 1.17418 0.81423 0.73514 0.35533 0.85399 0.88944 0.91300 -0.09471 -0.10642 0.25104 1.17460 0.81368 0.78446 0.33601 0.95947 0.77904 0.79209 0.15187 0.28247 0.22155 0.51471 0.26525 0.51444 0.25358 0.51214 0.26270 0.50942 0.24789 0.51272 0.26294 0.51376 0.25206 0.48937 0.17279 0.49425 0.19223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.635324 -0.060750 -0.430333 -0.510596 -0.509138 0.196866 0.214774 -0.295253 0.220040 0.231983 0.225160 0.242696 0.224341 0.234181 0.337833 0.313520 0.00000 -2.16391853e+00 9.14783853e-01 -2.70282254e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5001 2.3251 -0.0687 5.9718 -59.1967 -37.2242 -48.7951 0.7466 -0.1671 0.6542 -10.7914 11.1812 -0.3898 0.7466 -0.1671 0.6542 -45.2815 26.6273 -1.7779 2.0172 8.8183 -1.5560 1.7971 -3.2984 1.9274 -0.4817 -983.3014 -359.5020 -72.9004 -1.6933 -3.3571 -19.5966 4.2069 -0.8580 -1.2176 -192.9887 -144.4838 -90.7867 2.6153 -0.3092 -3.3912 0 -342.4625542 5.801E-9 6.226E-5 -8.0231364,8.3129363,-0.2897998,0.5550923,-0.1242229,0.4863767 C01 [X(C6H8N2)] -2.1639185 0.9147839 -0.0270282 @ 0.000007091 -0.000016517 -0.000039325 0.000138009 0.000020010 0.000011094 -0.000010846 0.000025018 0.000053857 0.000060536 -0.000033934 -0.000054572 0.000063853 0.000120550 -0.000044733 -0.000038502 0.000053100 0.000036989 -0.000140504 -0.000285025 -0.000001990 -0.000041449 0.000107960 -0.000024797 -0.000007041 -0.000020590 0.000018663 0.000000306 0.000000201 0.000001998 -0.000024505 0.000012914 0.000008496 -0.000014374 0.000023744 0.000012100 0.000008679 -0.000031890 0.000010543 -0.000009014 -0.000030621 0.000006890 0.000053867 0.000013034 0.000008964 -0.000046105 0.000042045 -0.000004178 100.0776 AuxInfo=1/0/N:3,5,4,8,7,6,2,1/CRV:4.2,5.3,6.3,7.1/rA:16NN1CCCC3C3C2HHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s7;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000287275 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:3,5,4,8,7,6,2,1/CRV:4.2,5.3,6.3,7.1/rA:16NN1CCCC3C3C2HHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s7;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14745.inp" -scrdir="/scratch/" chk=000287275-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000084 0.008392 0.002376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.464433e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 337.1903576059 96 224 96 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:3,5,4,8,7,6,2,1/CRV:4.2,5.3,6.3,7.1/rA:16NN1CCCC3C3C2HHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s7;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.842193 0.000000 3.722675 4.968007 0.000000 2.529788 4.943893 1.556245 0.000000 3.746857 3.719403 1.560537 2.477694 0.000000 1.377500 3.583054 2.409623 1.522492 2.403773 0.000000 2.479562 2.620522 2.412737 2.398607 1.530553 1.386552 0.000000 3.022842 1.202819 3.783117 3.764284 2.614677 2.477681 1.417749 0.000000 4.625714 5.865858 1.103487 2.225553 2.230764 3.347860 3.352449 4.695764 0.000000 4.114137 5.300644 1.104899 2.185143 2.188811 2.914371 2.917177 4.171335 1.786115 0.000000 2.798526 5.707158 2.232278 1.106511 3.412067 2.201270 3.267398 4.565163 2.803619 2.410655 0.000000 2.939342 5.449777 2.217811 1.109311 3.010467 2.161949 3.010104 4.304400 2.448408 3.074628 1.784426 0.000000 4.313062 4.037156 2.220458 3.025293 1.108813 3.036971 2.189355 3.046618 2.446412 3.071550 4.070999 3.179532 0.000000 4.549628 3.818981 2.225319 3.400234 1.104584 3.263261 2.204993 2.897000 2.804267 2.397736 4.189276 4.052019 1.780055 0.000000 1.018929 3.307569 4.485242 3.458376 4.210155 2.087792 2.748053 2.777900 5.433461 4.848217 3.788334 3.856119 4.740445 4.903936 0.000000 1.015698 4.844483 4.142604 2.730974 4.482080 2.090824 3.378862 4.034506 4.951777 4.479517 2.652785 3.012335 5.043367 5.323804 1.747595 0.000000 C6H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:3,5,4,8,7,6,2,1/CRV:4.2,5.3,6.3,7.1/rA:16NN1CCCC3C3C2HHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s7;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;; 3.2314874 1.7513166 1.1685440 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= 2080 NPrTT= 10632 LenC2= 2035 LenP2D= 7704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.56D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.318011914995 -342.332383151528 -0.014371236533 -342.390215515101 -0.057832363574 -342.191854620100 0.198360895001 -342.447521641578 -0.255667021477 -342.461479709738 -0.013958068161 -342.462470594754 -0.000990885016 -342.462529729057 -0.000059134303 -342.462534373138 -0.000004644081 -342.462557741907 -0.000023368769 -342.462557760851 -0.000000018944 -342.462557784109 -0.000000023258 -342.462557843700 -0.000000059591 -342.462557853599 -0.000000009898 -342.462557854163 -0.000000000564 -342.462557854221 -0.000000000059 -342.462557854229 -0.000000000008 -342.462557854 17 3.406564070156e+02 -1.470592408742e+03 4.502830862664e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11816272. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11811275. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.81D-15 1.96D-09 XBig12= 2.10D+02 1.04D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 1.84D+02 3.62D+00. 48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 7.95D-01 1.97D-01. 48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 3.81D-04 2.95D-03. 26 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 6.90D-08 9.14D-05. 3 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 6.17D-12 3.08D-07. 1 vectors produced by pass 6 Test12= 3.81D-15 1.96D-09 XBig12= 5.07D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.157 9.399 81.435 1.072 -0.544 45.332 202.298 43.168 154.058 3.628 -1.187 71.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT270.500S 2018-04-15T13:44:24.000+02:00 -14.03042 -13.99096 -9.96597 -9.92808 -9.91988 -9.91494 -9.90808 -9.90671 -0.86228 -0.81158 -0.76788 -0.67345 -0.64465 -0.55021 -0.54084 -0.50198 -0.48554 -0.43288 -0.37696 -0.37096 -0.35829 -0.34260 -0.32737 -0.31551 -0.29093 -0.28408 -0.28175 -0.27073 -0.17854 -0.04246 -0.00479 0.04244 0.08306 0.08596 0.08879 0.10564 0.11429 0.13342 0.14317 0.15663 0.16801 0.17926 0.19942 0.21711 0.23262 0.23910 0.26603 0.28106 0.28638 0.28746 0.30961 0.32050 0.34960 0.35769 0.37227 0.37442 0.39773 0.40981 0.42114 0.44738 0.46792 0.48020 0.49054 0.50615 0.52540 0.57097 0.58505 0.63558 0.65172 0.70763 0.74074 0.79011 0.88339 0.89565 0.93326 0.94137 0.95060 1.00600 1.03717 1.07509 1.07671 1.11319 1.17528 1.18377 1.29663 1.33909 1.39334 1.41788 22.33882 22.55079 22.60152 22.63798 22.66132 22.72892 31.46671 31.51092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.635335 -0.060734 -0.430343 -0.510643 -0.509285 0.196962 0.214786 -0.295270 0.220061 0.232004 0.225153 0.242692 0.224379 0.234205 0.337837 0.313530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C 0.016032 -0.060734 0.021722 -0.042798 -0.050700 0.196962 0.214786 -0.295270 0.00000 2.08019110e+00 1.09204716e+00 2.68024433e-02 1.00157307e+02 9.39932838e+00 8.14348882e+01 1.07189924e+00 -5.44121021e-01 4.53318218e+01 -13.0524 -0.0008 -0.0008 0.0005 7.2999 13.6306 123.4573 129.7976 165.7132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 123.4526 129.7885 165.7037 240.1453 348.1805 377.2444 456.5904 492.9028 522.8689 560.5884 602.6149 628.6358 701.6730 847.6966 883.9783 915.9883 943.9553 1034.7542 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