Gaussian 09 GINC-KIMIK2077 CBGUSER 000283159 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.10109999999997 0 1 AuxInfo=1/0/N:11,7,12,6,8,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ON2N2N2NC3CC3C3C3CC3HHHHHHHH/rB:;;;;s1s2;s6;s2;s1s3s8;s4s5s8;s7;s3s4;s7;s7;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11903.inp" -scrdir="/scratch/" chk=000283159.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 000283159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 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 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 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 11 11 11 12 6 9 6 8 9 12 10 12 10 19 20 7 11 13 14 9 10 15 16 17 18 1.458 1.376 1.3151 1.4119 1.3542 1.3742 1.3909 1.3612 1.3674 1.0085 1.0084 1.4793 1.5265 1.1154 1.115 1.4361 1.4192 1.0987 1.0968 1.0981 1.105 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 A34 6 6 9 10 10 10 19 1 1 2 6 6 6 11 11 13 2 2 9 1 1 3 4 4 5 7 7 7 15 15 16 3 3 4 1 2 3 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 11 11 11 12 12 12 9 8 12 12 19 20 20 2 7 7 11 13 14 13 14 14 9 10 10 3 8 8 5 8 8 15 16 17 16 17 17 4 18 18 103.8461 105.7717 112.6294 119.0387 120.3186 120.8128 118.8669 113.4415 112.8571 133.7014 111.1841 109.5832 109.3155 110.2462 110.2881 106.0907 108.6875 134.3532 116.9592 126.0343 108.253 125.7127 118.417 118.2088 123.3741 111.5562 111.0081 111.6552 107.5735 107.338 107.4941 127.4512 116.1832 116.3656 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 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 D43 9 9 6 6 8 8 6 6 12 12 9 9 12 12 10 10 19 19 20 20 1 1 1 2 2 2 6 6 6 13 13 13 14 14 14 2 2 10 10 2 2 9 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 9 9 6 6 8 8 9 9 12 12 10 10 12 12 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 2 7 3 8 1 7 9 10 1 8 4 18 5 8 3 18 4 8 4 8 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 1 3 1 3 4 5 4 5 -0.1473 179.8788 179.9649 0.0683 0.159 -179.8743 -0.1091 179.988 -179.919 -0.04 0.025 -179.9843 -179.9202 0.0176 -0.0154 179.9939 -179.7613 0.3044 -0.2312 179.8344 -104.5641 17.5627 133.438 75.469 -162.4042 -46.5289 -58.9413 -178.9054 61.1647 179.3173 59.3532 -60.5767 62.49 -57.4742 -177.4041 0.0199 -179.8771 179.942 0.045 179.8663 -0.1992 -0.0305 179.904 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3677 LenP2D= 13009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.49D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00385 0.01630 0.01725 0.01849 0.01913 0.02000 0.02036 0.02111 0.02123 0.02140 0.03608 0.04315 0.04450 0.05455 0.05589 0.05693 0.09786 0.12672 0.13971 0.14449 0.15641 0.16037 0.16089 0.16178 0.16277 0.22055 0.23503 0.24028 0.24776 0.25010 0.25738 0.27922 0.28838 0.31618 0.32317 0.32501 0.33432 0.33852 0.33949 0.34388 0.35312 0.37465 0.41144 0.42669 0.45939 0.46215 0.46738 0.47825 0.48798 0.50411 0.51496 0.54540 0.58704 RFO step: Lambda=-5.24332678D-08. 1 2 0.00036426 0.00000008 0.00000023 0.00000022 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 A34 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 D43 2.72640 2.66868 2.50986 2.67806 2.54633 2.59721 2.60512 2.57992 2.58527 1.92273 1.92374 2.82017 2.93337 2.09150 2.08449 2.66876 2.68992 2.08617 2.08609 2.08464 2.06628 1.81305 1.82587 1.93879 2.06794 2.09952 2.07386 2.10980 1.98822 2.03122 2.26367 1.96931 1.90352 1.87008 1.90690 1.93199 1.87961 1.92919 2.32090 2.03309 2.18989 1.86844 2.22485 2.07383 2.06546 2.14390 1.93634 1.91918 1.93488 1.88952 1.89079 1.89187 2.23624 2.02345 2.02350 0.00100 3.13086 3.13941 -0.00016 -0.00138 -3.12931 0.00124 -3.13836 -3.13900 0.00015 -0.00042 -3.14087 3.14099 -0.00073 0.00074 3.14118 -3.14010 0.00163 -0.00113 3.14059 -1.10302 1.01945 3.04936 2.02463 -2.13608 -0.10617 -1.06086 3.13257 1.04082 3.10177 1.01201 -1.07974 1.03472 -1.05503 3.13640 -0.00066 -3.14017 3.13930 -0.00021 3.13999 -0.00173 0.00049 -3.14123 0.00003 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 0.00003 -0.00003 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00010 0.00007 -0.00005 0.00012 -0.00007 0.00008 -0.00009 0.00004 0.00002 -0.00005 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00010 0.00003 0.00005 0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00015 0.00004 0.00012 0.00030 -0.00007 -0.00029 0.00027 0.00018 0.00000 -0.00021 0.00048 -0.00050 0.00016 0.00000 -0.00040 0.00058 -0.00005 0.00011 -0.00013 0.00003 0.00064 0.00066 0.00063 0.00087 0.00088 0.00085 0.00011 0.00014 0.00012 0.00015 0.00018 0.00016 0.00018 0.00020 0.00018 -0.00037 -0.00018 -0.00029 -0.00011 0.00031 0.00015 0.00022 0.00006 0.00006 -0.00006 -0.00001 0.00008 0.00008 -0.00008 0.00002 0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00010 -0.00003 0.00006 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00008 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 -0.00015 0.00017 -0.00002 0.00004 0.00010 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00006 0.00006 0.00001 -0.00007 0.00004 0.00007 -0.00014 0.00000 0.00004 0.00000 -0.00004 0.00010 -0.00006 -0.00002 -0.00026 -0.00001 0.00009 -0.00006 0.00023 0.00012 0.00007 0.00012 0.00001 0.00006 -0.00012 0.00011 0.00015 -0.00015 0.00004 -0.00009 -0.00012 0.00010 0.00006 -0.00030 -0.00039 -0.00032 -0.00059 -0.00068 -0.00062 -0.00040 -0.00047 -0.00043 -0.00038 -0.00044 -0.00040 -0.00031 -0.00038 -0.00033 -0.00013 -0.00003 -0.00009 0.00000 -0.00004 0.00000 -0.00008 -0.00005 0.00016 -0.00003 -0.00005 0.00005 0.00010 -0.00003 0.00001 0.00008 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00004 0.00004 -0.00009 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00006 -0.00001 -0.00001 -0.00004 0.00005 -0.00007 -0.00003 0.00010 0.00006 -0.00005 0.00013 -0.00006 -0.00007 -0.00001 -0.00002 -0.00004 0.00006 0.00002 0.00005 -0.00007 0.00004 0.00000 -0.00004 -0.00001 -0.00002 -0.00010 0.00005 0.00005 0.00004 -0.00004 0.00008 -0.00004 -0.00017 -0.00023 0.00012 0.00039 -0.00013 -0.00006 0.00038 0.00025 0.00013 -0.00020 0.00055 -0.00062 0.00027 0.00015 -0.00055 0.00062 -0.00013 -0.00001 -0.00003 0.00009 0.00035 0.00027 0.00031 0.00028 0.00020 0.00023 -0.00029 -0.00033 -0.00031 -0.00023 -0.00027 -0.00024 -0.00014 -0.00017 -0.00015 -0.00050 -0.00022 -0.00039 -0.00011 0.00027 0.00015 0.00013 0.00001 2.72655 2.66865 2.50982 2.67811 2.54643 2.59717 2.60513 2.58000 2.58528 1.92273 1.92375 2.82023 2.93331 2.09147 2.08453 2.66867 2.68994 2.08618 2.08609 2.08462 2.06629 1.81304 1.82592 1.93886 2.06792 2.09951 2.07382 2.10985 1.98815 2.03119 2.26377 1.96936 1.90347 1.87021 1.90684 1.93193 1.87960 1.92917 2.32086 2.03315 2.18991 1.86849 2.22478 2.07387 2.06546 2.14386 1.93633 1.91915 1.93478 1.88957 1.89084 1.89192 2.23620 2.02353 2.02345 0.00083 3.13063 3.13953 0.00023 -0.00151 -3.12936 0.00162 -3.13810 -3.13887 -0.00005 0.00012 -3.14148 3.14126 -0.00057 0.00020 -3.14138 -3.14023 0.00162 -0.00116 3.14068 -1.10267 1.01973 3.04967 2.02491 -2.13588 -0.10594 -1.06115 3.13224 1.04051 3.10154 1.01175 -1.07998 1.03459 -1.05521 3.13625 -0.00115 -3.14039 3.13891 -0.00032 3.14026 -0.00158 0.00062 -3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000015 0.001157 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.805773e-08 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 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 11 11 11 12 6 9 6 8 9 12 10 12 10 19 20 7 11 13 14 9 10 15 16 17 18 1.4427 1.4122 1.3282 1.4172 1.3475 1.3744 1.3786 1.3652 1.3681 1.0175 1.018 1.4924 1.5523 1.1068 1.1031 1.4122 1.4234 1.104 1.1039 1.1031 1.0934 -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 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 A34 6 6 9 10 10 10 19 1 1 2 6 6 6 11 11 13 2 2 9 1 1 3 4 4 5 7 7 7 15 15 16 3 3 4 1 2 3 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 11 11 11 12 12 12 9 8 12 12 19 20 20 2 7 7 11 13 14 13 14 14 9 10 10 3 8 8 5 8 8 15 16 17 16 17 17 4 18 18 103.8802 104.6145 111.0846 118.484 120.2935 118.8237 120.8827 113.9168 116.3802 129.6988 112.8329 109.0634 107.1479 109.2575 110.6951 107.6939 110.5346 132.9779 116.4875 125.4713 107.0538 127.4748 118.8216 118.3421 122.8363 110.944 109.9607 110.8603 108.2617 108.3341 108.3962 128.127 115.9351 115.9378 -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 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 9 9 6 6 8 8 6 6 12 12 9 9 12 12 10 10 19 19 20 20 1 1 1 2 2 2 6 6 6 13 13 13 14 14 14 2 2 10 10 2 2 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 6 6 9 9 6 6 8 8 9 9 12 12 10 10 12 12 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 2 7 3 8 1 7 9 10 1 8 4 18 5 8 3 18 4 8 4 8 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 1 3 1 3 4 5 4 0.0574 179.385 179.8751 -0.009 -0.079 -179.296 0.0709 -179.8145 -179.8516 0.0087 -0.0243 -179.9583 179.9654 -0.0417 0.0427 -180.0234 -179.9144 0.0932 -0.0648 179.9427 -63.1983 58.4104 174.7157 116.0028 -122.3885 -6.0832 -60.7826 179.4829 59.6343 177.7184 57.984 -61.8646 59.2854 -60.449 179.7023 -0.0376 -179.9185 179.8688 -0.0122 179.9083 -0.0992 0.0282 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.10109999999997 AuxInfo=1/0/N:11,7,12,6,8,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ON2N2N2NC3CC3C3C3CC3HHHHHHHH/rB:;;;;s1s2;s6;s2;s1s3s8;s4s5s8;s7;s3s4;s7;s7;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.319628 0.000000 2.433033 3.621506 0.000000 4.090776 3.792406 2.452795 0.000000 4.732324 3.161229 4.240741 2.369512 0.000000 1.457981 1.315088 3.558358 4.513892 4.379991 0.000000 2.447329 2.570169 4.835451 5.991495 5.730845 1.479261 0.000000 2.278950 1.411889 2.483204 2.411376 2.453392 2.175371 3.646794 0.000000 1.376046 2.314077 1.354172 2.728228 3.719155 2.231471 3.586640 1.436052 0.000000 3.593942 2.609430 2.874677 1.390869 1.367434 3.581312 5.039072 1.419199 2.433986 0.000000 3.396805 3.300215 5.657636 6.707871 6.293314 2.480024 1.526528 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AuxInfo=1/0/N:11,7,12,6,8,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ON2N2N2NC3CC3C3C3CC3HHHHHHHH/rB:;;;;s1s2;s6;s2;s1s3s8;s4s5s8;s7;s3s4;s7;s7;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.323623 0.000000 2.453253 3.632016 0.000000 4.104855 3.785387 2.463686 0.000000 4.722557 3.133402 4.241556 2.364415 0.000000 1.442747 1.328162 3.562693 4.513184 4.363915 0.000000 2.494403 2.554079 4.892410 6.005370 5.687435 1.492368 0.000000 2.271245 1.417170 2.475005 2.406206 2.451467 2.173065 3.648592 0.000000 1.412205 2.325271 1.347461 2.708242 3.692924 2.247973 3.648129 1.412248 0.000000 3.597767 2.604799 2.874216 1.378572 1.368065 3.581344 5.035571 1.423447 2.411183 0.000000 3.087748 3.610354 5.412931 6.760247 6.623903 2.536645 1.552272 4.535724 4.317242 5.904456 0.000000 3.605538 4.097273 1.374383 1.365235 3.603456 4.431610 5.877129 2.705947 2.244332 2.357860 6.492475 0.000000 2.751893 3.253583 5.136597 6.463630 6.318800 2.128630 1.106776 4.202276 4.002202 5.591348 2.183519 6.211171 0.000000 3.396997 2.668427 5.661852 6.406597 5.668967 2.101102 1.103065 4.000907 4.345626 5.272303 2.199205 6.492810 1.784324 0.000000 3.475194 3.587738 5.566824 6.653128 6.362183 2.819757 2.203035 4.501058 4.467792 5.755037 1.103955 6.509466 3.106842 2.549742 0.000000 4.082856 4.533443 6.457854 7.831457 7.593824 3.480481 2.190458 5.562463 5.367070 6.937280 1.103909 7.565696 2.506375 2.542194 1.789159 0.000000 2.803916 4.009454 4.981276 6.658989 6.906922 2.809360 2.201362 4.637965 4.086578 6.003913 1.103142 6.177570 2.544639 3.115540 1.789354 1.790017 0.000000 4.521559 5.189345 2.097380 2.089336 4.452249 5.468891 6.885529 3.799132 3.237784 3.327569 7.430291 1.093426 7.166668 7.548567 7.457216 8.499412 7.018690 0.000000 4.842167 2.859707 4.855715 3.291555 1.017462 4.180180 5.337790 2.672083 4.059947 2.076323 6.322459 4.428995 6.020487 5.135838 6.026520 7.214766 6.760975 5.354736 0.000000 5.615544 4.147087 4.794414 2.543146 1.018001 5.357953 6.700879 3.358560 4.472930 2.061748 7.614591 3.900827 7.317073 6.683268 7.322706 8.596407 7.863302 4.558544 1.770550 0.000000 2.0340008 0.6339965 0.5019460 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3670 LenP2D= 12998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.57D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -564.873603996199 -564.883604275931 -0.010000279731 -565.017265977160 -0.133661701230 -565.024381259955 -0.007115282794 -565.053082819894 -0.028701559940 -565.055556307872 -0.002473487978 -565.055839879518 -0.000283571645 -565.055868548548 -0.000028669031 -565.055871085145 -0.000002536596 -565.055844297593 0.000026787551 -565.055844257025 0.000000040568 -565.055844406863 -0.000000149837 -565.055844435687 -0.000000028825 -565.055844441634 -0.000000005947 -565.055844442133 -0.000000000499 -565.055844442194 -0.000000000060 -565.055844442193 0.000000000000 -565.055844442 17 5.626556736571e+02 -2.656805276947e+03 8.595251204563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20541897e-01 -1.42305205e+00 5.65824074e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009536747 0.001043720 -0.000601565 -0.000127579 -0.010802069 0.000628134 -0.004327493 0.003080512 -0.000466296 -0.002382216 -0.008133557 0.000141666 -0.004061762 0.002564673 -0.000583117 0.002181857 0.014104376 -0.006138188 -0.008753867 -0.002302480 -0.015534632 -0.004997516 0.017208564 -0.000723160 0.031557401 -0.011020585 0.003946429 0.008401170 0.007065650 0.000547051 -0.007086219 -0.003293868 0.010221216 -0.001772724 0.001497664 -0.000371140 0.004863689 -0.005804575 0.003351225 0.002012071 0.002024148 0.004935842 0.001489814 -0.003473633 0.000125905 -0.005003779 0.000483176 -0.001368432 0.001613574 0.003582127 0.001941882 -0.005890634 -0.004786235 -0.000390662 -0.007474884 -0.004649331 -0.000558118 0.009295844 0.001611722 0.000895960 0.031557401 0.007107895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -565.060171341630 -565.060192925980 -0.000021584350 -565.060192912826 0.000000013154 -565.060192977915 -0.000000065089 -565.060193009774 -0.000000031859 -565.060193011179 -0.000000001405 -565.060193011319 -0.000000000140 -565.060193011358 -0.000000000039 -565.060193011346 0.000000000011 -565.060193011 9 5.625742910317e+02 -2.655532139152e+03 8.589492344324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 V V V -18.843710 -14.035769 -14.026896 -14.013159 -14.009142 -10.009996 -10.008436 -10.004406 -9.972469 -9.955401 -9.928556 -9.901317 -1.044602 -0.922472 -0.879550 -0.861688 -0.807741 -0.745502 -0.698880 -0.622612 -0.610423 -0.585467 -0.549937 -0.522152 -0.501407 -0.474357 -0.458948 -0.442926 -0.416756 -0.408026 -0.393001 -0.379817 -0.360520 -0.353143 -0.334873 -0.328349 -0.320282 -0.288758 -0.271319 -0.256080 -0.247862 -0.213742 -0.210840 -0.076049 -0.053479 -0.028658 0.046880 0.061723 0.088607 0.088785 0.095426 0.101418 0.118875 0.131543 0.151530 0.155481 0.160997 0.171252 0.178440 0.181799 0.189337 0.199105 0.229468 0.236655 0.241762 0.251864 0.257168 0.264972 0.279649 0.286975 0.298006 0.309587 0.317110 0.326368 0.337127 0.360280 0.370077 0.380149 0.386051 0.393896 0.407350 0.416836 0.423484 0.433554 0.470812 0.481753 0.500550 0.506061 0.523426 0.563175 0.587244 0.593773 0.601399 0.622785 0.648220 0.654997 0.676872 0.703977 0.740158 0.752993 0.769074 0.814527 0.831830 0.861935 0.879576 0.893471 0.922516 0.944971 0.955085 1.003913 1.049377 1.066282 1.080725 1.101451 1.123494 1.143210 1.179439 1.190872 1.305858 1.329598 1.421302 1.428206 1.469502 1.721822 22.355318 22.413934 22.470623 22.535804 22.575962 22.632416 22.666690 31.437136 31.508170 31.521935 31.530724 41.495530 29.115345 22.045898 22.046446 22.046049 22.046248 15.955524 15.956161 15.953096 15.956573 15.951335 15.956857 15.957702 2.347385 1.852699 2.031859 2.171553 2.137974 1.603760 1.711379 1.686678 1.776790 1.694612 1.643055 1.500177 1.804035 1.793999 1.535931 1.316543 1.369345 1.069088 1.475461 1.346763 2.123375 1.536221 1.216037 1.319950 1.124284 1.902653 2.051131 1.591513 1.964228 1.930416 1.671016 1.856851 1.982311 2.031330 1.756779 1.896341 2.186288 1.743043 1.313335 1.223208 2.032033 1.685596 1.432378 1.131956 1.265353 1.092145 1.624826 1.676602 1.775514 1.841668 1.254104 1.565702 1.264373 1.685018 1.198786 1.587553 1.227545 1.417190 1.812137 1.676388 1.547717 1.555615 1.689230 1.964892 2.827694 2.265114 2.235598 1.888226 1.852119 2.184947 2.123206 2.193729 2.785438 2.203275 2.105511 2.449458 2.275630 3.353687 2.450141 2.020368 2.454699 2.060454 2.308649 2.042231 2.279333 2.168092 2.592355 2.520375 2.432207 2.711660 2.786407 2.424550 2.677755 3.004738 2.538164 2.943127 3.039843 2.723037 2.881714 2.491363 2.581876 2.570295 2.608404 2.749005 2.710892 3.205920 3.234787 2.973346 4.068349 3.995293 3.979358 5.406270 57.406261 57.411394 57.398206 57.404270 57.401012 57.379775 57.392832 80.071367 80.070010 80.068758 80.070752 105.843793 5.625742910317D+02 PT1431.300S 2018-03-30T13:23:13.000+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 O N N N N C C C C C C C H H H H H H H H -0.211960 -0.053787 -0.014138 -0.051879 -0.604921 0.214918 -0.481173 -0.078750 0.104853 0.126574 -0.681582 -0.374116 0.247557 0.232808 0.236390 0.231492 0.233862 0.246483 0.340343 0.337023 0.00000 -10.01000 -10.00844 -10.00441 -9.97247 -9.95540 -9.92856 -9.90132 -1.04460 -0.92247 -0.87955 -0.86169 -0.80774 -0.74550 -0.69888 -0.62261 -0.61042 -0.58547 -0.54994 -0.52215 -0.50141 -0.47436 -0.45895 -0.44293 -0.41676 -0.40803 -0.39300 -0.37982 -0.36052 -0.35314 -0.33487 -0.32835 -0.32028 -0.28876 -0.27132 -0.25608 -0.24786 -0.21374 -0.21084 -0.07605 -0.05348 -0.02866 0.04688 0.06172 0.08861 0.08878 0.09543 0.10142 0.11887 0.13154 0.15153 0.15548 0.16100 0.17125 0.17844 0.18180 0.18934 0.19911 0.22947 0.23666 0.24176 0.25186 0.25717 0.26497 0.27965 0.28698 0.29801 0.30959 0.31711 0.32637 0.33713 0.36028 0.37008 0.38015 0.38605 0.39390 0.40735 0.41684 0.42348 0.43355 0.47081 0.48175 0.50055 0.50606 0.52343 0.56317 0.58724 0.59377 0.60140 0.62278 0.64822 0.65500 0.67687 0.70398 0.74016 0.75299 0.76907 0.81453 0.83183 0.86193 0.87958 0.89347 0.92252 0.94497 0.95509 1.00391 1.04938 1.06628 1.08073 1.10145 1.12349 1.14321 1.17944 1.19087 1.30586 1.32960 1.42130 1.42821 1.46950 1.72182 22.35532 22.41393 22.47062 22.53580 22.57596 22.63242 22.66669 31.43714 31.50817 31.52194 31.53072 41.49553 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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|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|V|V|V -18.84371 -14.03577 -14.02690 -14.01316 -14.00914 -10.01000 -10.00844 -10.00441 -9.97247 -9.95540 -9.92856 -9.90132 -1.04460 -0.92247 -0.87955 -0.86169 -0.80774 -0.74550 -0.69888 -0.62261 -0.61042 -0.58547 -0.54994 -0.52215 -0.50141 -0.47436 -0.45895 -0.44293 -0.41676 -0.40803 -0.39300 -0.37982 -0.36052 -0.35314 -0.33487 -0.32835 -0.32028 -0.28876 -0.27132 -0.25608 -0.24786 -0.21374 -0.21084 -0.07605 -0.05348 -0.02866 0.04688 0.06172 0.08861 0.08878 0.09543 0.10142 0.11887 0.13154 0.15153 0.15548 0.16100 0.17125 0.17844 0.18180 0.18934 0.19911 0.22947 0.23666 0.24176 0.25186 0.25717 0.26497 0.27965 0.28698 0.29801 0.30959 0.31711 0.32637 0.33713 0.36028 0.37008 0.38015 0.38605 0.39390 0.40735 0.41684 0.42348 0.43355 0.47081 0.48175 0.50055 0.50606 0.52343 0.56317 0.58724 0.59377 0.60140 0.62278 0.64822 0.65500 0.67687 0.70398 0.74016 0.75299 0.76907 0.81453 0.83183 0.86193 0.87958 0.89347 0.92252 0.94497 0.95509 1.00391 1.04938 1.06628 1.08073 1.10145 1.12349 1.14321 1.17944 1.19087 1.30586 1.32960 1.42130 1.42821 1.46950 1.72182 22.35532 22.41393 22.47062 22.53580 22.57596 22.63242 22.66669 31.43714 31.50817 31.52194 31.53072 41.49553 0.58054 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.11136 0.02414 0.03045 -0.05041 -0.01401 0.00069 0.01174 0.00263 0.01475 -0.02119 -0.01818 0.01013 -0.02030 -0.02005 -0.01671 0.00447 -0.01270 0.00731 0.00915 -0.00239 -0.03903 -0.01671 -0.00621 -0.00026 0.00160 0.00012 -0.00249 0.00016 -0.00400 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1.15973 0.83039 0.88525 0.72980 1.11667 0.92996 0.88966 0.27281 -0.06799 0.30276 1.15905 0.83135 0.82096 0.73768 1.00314 0.96704 1.18663 0.20592 0.18317 0.51329 1.17461 0.81389 0.79697 0.33577 0.93907 0.72993 0.79811 -0.11329 0.10204 0.20575 1.17421 0.81425 0.72434 0.66023 0.83799 0.95346 0.90318 0.10449 0.18074 0.12064 1.17419 0.81407 0.75351 0.36089 0.88454 0.88466 0.87954 -0.05975 0.13894 0.24915 1.17433 0.81402 0.77691 0.27038 0.78491 0.92976 0.84058 -0.06402 0.16757 0.19251 1.17440 0.81402 0.77568 0.27484 0.91267 0.85854 0.77949 0.15904 -0.04732 0.17123 1.17425 0.81441 0.72666 0.68670 0.90613 0.93151 0.86584 0.19787 0.22419 0.14264 1.17448 0.81423 0.78248 0.47954 0.90520 0.88963 0.75581 0.18873 0.18044 0.20991 0.50746 0.25786 0.50848 0.24944 0.50987 0.26337 0.51054 0.26233 0.50890 0.24908 0.51457 0.23415 0.48706 0.16873 0.48589 0.17650 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N C C C C C C C H H H H H H H H -0.225493 -0.068635 -0.008028 -0.049039 -0.608228 0.217148 -0.473538 -0.079757 0.113043 0.127401 -0.670202 -0.380444 0.234686 0.242073 0.226766 0.227130 0.242018 0.251280 0.344208 0.337612 0.00000 -5.89026567e-01 -1.37864695e+00 -1.89552516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4972 -3.5042 -0.4818 3.8409 -60.2687 -68.6064 -70.5058 -5.0151 -0.1358 0.0577 6.1916 -2.1461 -4.0455 -5.0151 -0.1358 0.0577 -21.7539 -30.9214 -9.0658 34.9070 -7.3296 -6.6841 0.8048 6.5842 -7.0177 3.9634 -2032.6666 -579.0680 -145.3828 1.0645 22.9221 -58.0478 -32.3540 15.7901 -46.8267 -379.3193 -387.0237 -136.2144 -2.2339 -0.3542 9.0817 0 -565.060193 4.111E-9 2.482E-5 4.6033005,-1.5955577,-3.0077428,-3.7285738,-0.1009766,0.0428642 C01 [X(C7H8N4O1)] -0.5890266 -1.3786469 -0.1895525 @ 0.000030868 0.000025880 -0.000021033 -0.000009780 0.000003308 0.000026834 0.000046295 -0.000003706 -0.000019342 0.000010691 -0.000031577 -0.000024603 -0.000007433 -0.000014164 -0.000002535 0.000000882 -0.000017757 -0.000007756 -0.000023675 0.000022400 -0.000001591 0.000013991 0.000056538 -0.000015339 -0.000045510 -0.000059847 0.000021677 0.000023210 0.000005407 -0.000025955 0.000000357 -0.000008371 -0.000003033 -0.000029119 0.000053388 0.000102414 0.000005031 -0.000008387 0.000019089 -0.000029327 -0.000013467 -0.000000082 0.000000669 -0.000005729 -0.000000123 -0.000004546 -0.000000763 -0.000005586 0.000006427 -0.000005451 -0.000010099 0.000013410 -0.000001298 -0.000029841 -0.000004491 0.000000442 -0.000000798 0.000002051 0.000003154 -0.000002298 156.10109999999997 AuxInfo=1/0/N:11,7,12,6,8,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ON2N2N2NC3CC3C3C3CC3HHHHHHHH/rB:;;;;s1s2;s6;s2;s1s3s8;s4s5s8;s7;s3s4;s7;s7;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000283159 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.10109999999997 0 1 AuxInfo=1/0/N:11,7,12,6,8,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ON2N2N2NC3CC3C3C3CC3HHHHHHHH/rB:;;;;s1s2;s6;s2;s1s3s8;s4s5s8;s7;s3s4;s7;s7;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12593.inp" -scrdir="/scratch/" chk=000283159-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 000283159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 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 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| 0.000113 0.000037 0.016529 0.005006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.213372e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.9484296341 136 320 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.10109999999997 AuxInfo=1/0/N:11,7,12,6,8,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ON2N2N2NC3CC3C3C3CC3HHHHHHHH/rB:;;;;s1s2;s6;s2;s1s3s8;s4s5s8;s7;s3s4;s7;s7;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.323624 0.000000 2.453252 3.632016 0.000000 4.104855 3.785387 2.463686 0.000000 4.722556 3.133401 4.241556 2.364416 0.000000 1.442747 1.328162 3.562693 4.513184 4.363915 0.000000 2.494403 2.554079 4.892409 6.005369 5.687434 1.492368 0.000000 2.271244 1.417170 2.475005 2.406206 2.451467 2.173065 3.648591 0.000000 1.412205 2.325272 1.347460 2.708242 3.692924 2.247973 3.648129 1.412248 0.000000 3.597766 2.604798 2.874216 1.378572 1.368065 3.581343 5.035570 1.423446 2.411183 0.000000 3.087748 3.610355 5.412931 6.760247 6.623902 2.536646 1.552272 4.535724 4.317242 5.904456 0.000000 3.605538 4.097274 1.374384 1.365235 3.603457 4.431610 5.877129 2.705947 2.244332 2.357860 6.492476 0.000000 2.751893 3.253584 5.136597 6.463630 6.318800 2.128631 1.106777 4.202277 4.002203 5.591348 2.183519 6.211171 0.000000 3.396997 2.668427 5.661851 6.406596 5.668967 2.101102 1.103065 4.000906 4.345626 5.272303 2.199205 6.492810 1.784325 0.000000 3.475194 3.587739 5.566823 6.653128 6.362183 2.819757 2.203036 4.501057 4.467792 5.755036 1.103956 6.509466 3.106843 2.549742 0.000000 4.082856 4.533444 6.457853 7.831457 7.593824 3.480482 2.190458 5.562463 5.367071 6.937280 1.103909 7.565697 2.506376 2.542194 1.789159 0.000000 2.803916 4.009454 4.981275 6.658989 6.906921 2.809360 2.201362 4.637964 4.086578 6.003912 1.103143 6.177570 2.544640 3.115539 1.789354 1.790017 0.000000 4.521559 5.189346 2.097381 2.089335 4.452249 5.468891 6.885529 3.799132 3.237784 3.327569 7.430291 1.093426 7.166669 7.548567 7.457216 8.499412 7.018690 0.000000 4.842167 2.859707 4.855715 3.291555 1.017461 4.180180 5.337790 2.672083 4.059947 2.076323 6.322460 4.428995 6.020488 5.135838 6.026520 7.214767 6.760975 5.354735 0.000000 5.615544 4.147088 4.794415 2.543146 1.018002 5.357953 6.700879 3.358561 4.472930 2.061749 7.614591 3.900827 7.317074 6.683269 7.322706 8.596408 7.863302 4.558544 1.770550 0.000000 C7H8N4O 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 0 156.10109999999997 AuxInfo=1/0/N:11,7,12,6,8,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ON2N2N2NC3CC3C3C3CC3HHHHHHHH/rB:;;;;s1s2;s6;s2;s1s3s8;s4s5s8;s7;s3s4;s7;s7;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 2.0340007 0.6339966 0.5019460 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= 3916 NPrTT= 20376 LenC2= 3670 LenP2D= 12998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.57D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -564.883949080168 -564.895904207380 -0.011955127212 -565.024983695728 -0.129079488348 -565.029008270556 -0.004024574828 -565.057523044588 -0.028514774032 -565.059960192528 -0.002437147940 -565.060194517801 -0.000234325272 -565.060221557338 -0.000027039538 -565.060224032631 -0.000002475293 -565.060184219234 0.000039813397 -565.060184198815 0.000000020419 -565.060184339087 -0.000000140272 -565.060184379064 -0.000000039977 -565.060184385418 -0.000000006354 -565.060184385814 -0.000000000397 -565.060184385864 -0.000000000050 -565.060184385884 -0.000000000020 -565.060184386 17 5.625743072566e+02 -2.655532108816e+03 8.589491875395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 3.15D+02 1.32D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.17D+02 1.87D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 9.22D-01 1.28D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 6.43D-04 2.54D-03. 47 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 1.23D-07 4.06D-05. 9 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 1.50D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 1.33D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.038 -1.057 111.386 -5.741 0.254 54.916 277.870 -20.536 255.901 -19.657 4.442 84.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.200S 2018-03-30T13:26:38.000+02:00 -18.84371 -14.03577 -14.02690 -14.01316 -14.00915 -10.01000 -10.00844 -10.00440 -9.97247 -9.95539 -9.92856 -9.90132 -1.04460 -0.92247 -0.87955 -0.86169 -0.80774 -0.74550 -0.69888 -0.62261 -0.61042 -0.58547 -0.54994 -0.52215 -0.50141 -0.47436 -0.45895 -0.44293 -0.41676 -0.40803 -0.39300 -0.37982 -0.36052 -0.35314 -0.33487 -0.32835 -0.32028 -0.28876 -0.27132 -0.25608 -0.24786 -0.21374 -0.21084 -0.07605 -0.05348 -0.02866 0.04687 0.06172 0.08860 0.08878 0.09542 0.10142 0.11887 0.13153 0.15152 0.15548 0.16099 0.17123 0.17842 0.18179 0.18933 0.19909 0.22943 0.23666 0.24174 0.25186 0.25716 0.26497 0.27962 0.28696 0.29796 0.30953 0.31708 0.32633 0.33710 0.36028 0.37007 0.38015 0.38603 0.39387 0.40734 0.41682 0.42346 0.43355 0.47082 0.48173 0.50053 0.50604 0.52343 0.56317 0.58725 0.59379 0.60139 0.62282 0.64822 0.65495 0.67692 0.70398 0.74013 0.75299 0.76908 0.81453 0.83182 0.86196 0.87957 0.89348 0.92252 0.94497 0.95508 1.00391 1.04933 1.06628 1.08072 1.10144 1.12350 1.14321 1.17941 1.19090 1.30584 1.32960 1.42126 1.42822 1.46949 1.72183 22.35532 22.41393 22.47062 22.53581 22.57596 22.63242 22.66669 31.43714 31.50817 31.52193 31.53072 41.49553 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 O N N N N C C C C C C C H H H H H H H H -0.225451 -0.068501 -0.008028 -0.048985 -0.608224 0.216985 -0.473474 -0.079836 0.113113 0.127366 -0.670203 -0.380523 0.234678 0.242065 0.226765 0.227129 0.242021 0.251283 0.344210 0.337610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N C C C C C C C -0.225451 -0.068501 -0.008028 -0.048985 0.073596 0.216985 0.003269 -0.079836 0.113113 0.127366 0.025712 -0.129240 0.00000 5.24439872e-01 1.41698284e+00 2.65497332e-02 1.52037572e+02 -1.05656477e+00 1.11386286e+02 -5.74077173e+00 2.53512694e-01 5.49155048e+01 -6.9507 -5.6650 0.0005 0.0007 0.0007 4.4533 40.7566 92.3814 161.4405 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 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 40.7376 92.3807 161.4396 173.6079 209.4836 232.3626 280.9517 330.4034 392.7400 478.0152 515.3321 531.7421 543.6603 560.5792 577.5006 619.1812 659.1151 688.4932 753.2519 779.1722 793.0693 832.8799 841.6979 930.6171 953.5159 962.6619 1053.7647 1061.2818 1074.1213 1161.6167 1204.2790 1250.1010 1268.2797 1303.6697 1314.1290 1322.9505 1373.9393 1391.8145 1436.7066 1454.7179 1475.4398 1485.5561 1539.7986 1550.5407 1590.4877 1639.2025 2995.9124 3003.7050 3076.3147 3095.7391 3107.1840 3175.4188 3542.3094 3696.3741 2.6950 3.7313 6.6182 1.6881 3.0380 1.8858 7.3325 2.7336 4.1386 6.2232 1.1951 4.3738 1.1532 4.0616 4.6100 7.3691 10.9903 6.2050 5.8438 1.5635 11.6911 3.9938 11.1285 1.4345 2.3798 2.2668 2.5162 4.4033 1.7341 3.4270 3.0327 2.1030 2.0488 4.0655 1.9943 3.3401 1.7032 1.2022 3.1832 1.0863 1.0431 1.0716 5.3053 8.6859 1.8187 3.3132 1.0349 1.0637 1.0976 1.1009 1.1010 1.0924 1.0445 1.1055 0.0026 0.0188 0.1016 0.0300 0.0785 0.0600 0.3410 0.1758 0.3761 0.8378 0.1870 0.7286 0.2008 0.7520 0.9059 1.6646 2.8131 1.7330 1.9536 0.5592 4.3324 1.6323 4.6452 0.7320 1.2748 1.2377 1.6462 2.9221 1.1787 2.7245 2.5914 1.9363 1.9417 4.0710 2.0291 3.4443 1.8943 1.3721 3.8713 1.3545 1.3379 1.3934 7.4112 12.3036 2.7106 5.2451 5.4728 5.6544 6.1203 6.2163 6.2630 6.4896 7.7222 8.8993 0.7924 0.6761 2.4270 2.6051 0.4761 3.9254 1.7477 3.8806 4.8026 1.2802 254.5292 1.3720 26.3814 14.5242 10.8570 2.4266 13.2373 5.3795 14.6697 3.9648 4.7382 4.8252 35.2714 12.9832 37.2903 6.7201 18.2133 59.3483 3.6307 22.1483 15.3441 2.7781 42.6735 27.2319 22.3455 78.7441 2.0703 6.7227 29.5700 10.7199 13.5035 7.1401 9.4648 100.9777 25.8794 588.8207 31.5322 14.3452 1.3591 36.5872 27.8122 12.5132 119.9561 50.4591 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 -0.05 -0.09 0.03 -0.05 -0.03 -0.04 -0.01 -0.05 0.01 0.02 0.04 0.06 0.01 0.09 0.01 -0.06 -0.07 0.01 -0.09 -0.05 0.02 -0.02 -0.02 -0.02 -0.03 -0.05 0.03 0.00 0.04 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