Gaussian 09 GINC-KIMIK2026 CBGUSER 000278338 EM64L-G09RevD.01 25-Mar-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 160.09639999999996 0 1 AuxInfo=1/0/N:11,9,12,10,7,5,8,6,3,4,2,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,7.2,9.2,10.2/rA:18NNN2N2NNN2N2C3C3C3C3HHHHHH/rB:s1;;;;;;;s1s3s5;s1s4s6;s2s3s7;s2s4s8;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10750.inp" -scrdir="/scratch/" chk=000278338.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 9 10 11 12 9 11 10 12 9 13 14 10 15 16 11 17 12 18 1.4376 1.4416 1.4416 1.4532 1.4532 1.336 1.461 1.336 1.461 1.3749 0.9984 1.013 1.3749 1.013 0.9984 1.2751 1.0154 1.2751 1.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 11 9 10 9 9 13 10 10 15 11 12 1 1 3 1 1 4 2 2 3 2 2 4 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 9 10 10 11 12 12 11 12 13 14 14 15 16 16 17 18 3 5 5 4 6 6 3 7 7 4 8 8 105.9599 105.9599 148.0801 108.1423 108.1424 143.7153 109.5898 109.5898 122.9172 118.5667 118.5161 118.5667 122.9172 118.5161 120.394 120.394 110.9246 122.2251 126.8503 110.9247 122.2252 126.85 105.3832 123.3172 131.2996 105.3832 123.3168 131.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 2 2 10 10 2 2 9 9 1 1 12 12 1 1 11 11 11 11 9 9 12 12 10 10 13 13 14 14 15 15 16 16 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 11 11 10 10 12 12 9 9 9 9 10 10 10 10 11 11 12 12 11 12 11 12 3 5 3 5 4 6 4 6 3 7 3 7 4 8 4 8 1 5 2 7 1 6 2 8 1 3 1 3 1 4 1 4 2 3 2 4 0.0009 179.9602 -179.9665 -0.0072 0.009 179.9939 179.9498 -0.0653 0.0099 -179.9981 -179.9309 0.0611 -0.0094 -179.9934 -179.944 0.0719 0.0024 -179.981 179.9371 -0.0464 -0.0152 -179.9993 0.0152 179.9974 -0.0086 179.9999 0.0037 179.9853 0.0832 -179.9344 179.988 -0.0296 179.9724 -0.0369 0.0538 -179.9555 179.9764 -0.0032 179.9933 0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3379 LenP2D= 12155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.42D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00958 0.00964 0.01078 0.01334 0.01374 0.01760 0.01764 0.01841 0.01866 0.02022 0.02023 0.02023 0.02023 0.03344 0.03345 0.11732 0.16000 0.16000 0.16000 0.16007 0.16047 0.23091 0.24886 0.25000 0.25000 0.25000 0.25000 0.25000 0.28759 0.33371 0.35265 0.35383 0.36641 0.37929 0.38780 0.40160 0.45064 0.45075 0.45466 0.45510 0.47966 0.48356 0.50041 0.50809 0.55640 0.55784 0.66900 0.74620 RFO step: Lambda=-7.94014843D-06. 1 2 0.00095728 0.00000082 0.00000056 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.69197 2.66243 2.66243 2.71180 2.71180 2.51353 2.73543 2.51353 2.73543 2.59380 1.91629 1.92238 2.59380 1.92238 1.91629 2.45184 1.95945 2.45184 1.95945 1.84440 1.84439 2.59439 1.88625 1.88625 2.51068 1.88769 1.88769 2.17112 2.03255 2.07951 2.03255 2.17113 2.07951 1.94190 1.94190 1.95819 2.14798 2.17702 1.95819 2.14798 2.17702 1.84824 2.16143 2.27351 1.84824 2.16143 2.27351 -0.00068 3.14030 3.14153 -0.00067 0.00043 -3.14114 3.14088 -0.00069 0.00029 -3.14108 -3.14016 0.00166 0.00068 3.14156 -3.13993 0.00095 0.00079 3.14154 3.14140 -0.00103 -0.00001 3.14156 -0.00042 -3.14123 0.00020 3.14157 -0.00061 -3.14129 0.00228 -3.13928 -3.14155 0.00007 3.14152 0.00017 0.00214 -3.13920 -3.14103 -0.00034 -3.14099 -0.00045 0.00088 0.00019 0.00019 -0.00001 -0.00001 0.00091 -0.00010 0.00091 -0.00009 -0.00015 -0.00042 -0.00008 -0.00015 -0.00008 -0.00042 0.00052 -0.00015 0.00052 -0.00015 0.00020 0.00020 -0.00041 -0.00014 -0.00014 0.00027 0.00030 0.00030 -0.00005 0.00004 0.00002 0.00004 -0.00005 0.00002 0.00005 0.00005 -0.00049 0.00014 0.00035 -0.00049 0.00014 0.00035 0.00013 -0.00016 0.00003 0.00013 -0.00016 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00013 0.00053 0.00053 -0.00008 -0.00008 0.00063 -0.00019 0.00063 -0.00019 -0.00011 -0.00048 -0.00008 -0.00011 -0.00008 -0.00048 0.00090 0.00050 0.00090 0.00050 0.00013 0.00013 -0.00027 -0.00043 -0.00043 0.00085 -0.00055 -0.00055 0.00014 -0.00027 0.00012 -0.00027 0.00014 0.00012 -0.00078 -0.00078 0.00001 0.00036 -0.00037 0.00001 0.00036 -0.00037 0.00083 -0.00020 -0.00063 0.00083 -0.00020 -0.00063 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00004 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00004 0.00012 -0.00006 0.00011 -0.00006 0.00012 -0.00007 0.00013 -0.00007 0.00006 0.00003 -0.00011 0.00008 0.00008 0.00004 -0.00013 0.00009 0.00006 0.00009 -0.00001 0.00002 -0.00001 0.00003 0.00007 0.00012 0.00014 -0.00009 0.00015 -0.00010 0.00197 0.00000 0.00000 -0.00024 -0.00024 0.00127 -0.00046 0.00127 -0.00046 -0.00044 -0.00039 -0.00007 -0.00044 -0.00007 -0.00038 0.00033 -0.00049 0.00033 -0.00049 0.00083 0.00083 -0.00167 -0.00051 -0.00051 0.00101 0.00137 0.00137 -0.00040 0.00020 0.00020 0.00020 -0.00040 0.00019 0.00027 0.00027 -0.00162 0.00013 0.00149 -0.00162 0.00013 0.00149 -0.00008 -0.00045 0.00053 -0.00008 -0.00045 0.00053 0.00057 0.00058 0.00056 0.00057 0.00016 -0.00012 0.00019 -0.00010 0.00026 -0.00012 0.00024 -0.00014 -0.00104 0.00080 -0.00104 0.00080 -0.00111 0.00090 -0.00111 0.00091 -0.00083 -0.00053 0.00114 -0.00086 -0.00097 -0.00059 0.00127 -0.00092 0.00097 0.00064 0.00035 0.00003 0.00043 0.00000 0.00114 0.00071 -0.00143 0.00089 -0.00157 0.00097 0.00211 0.00052 0.00052 -0.00032 -0.00032 0.00190 -0.00065 0.00190 -0.00065 -0.00055 -0.00087 -0.00015 -0.00055 -0.00015 -0.00087 0.00123 0.00002 0.00123 0.00002 0.00097 0.00097 -0.00193 -0.00093 -0.00093 0.00187 0.00082 0.00082 -0.00026 -0.00006 0.00032 -0.00006 -0.00026 0.00032 -0.00051 -0.00051 -0.00161 0.00049 0.00112 -0.00161 0.00049 0.00112 0.00075 -0.00065 -0.00010 0.00075 -0.00065 -0.00010 0.00049 0.00050 0.00048 0.00049 0.00018 -0.00008 0.00019 -0.00006 0.00025 -0.00008 0.00024 -0.00010 -0.00092 0.00074 -0.00093 0.00073 -0.00099 0.00083 -0.00098 0.00084 -0.00076 -0.00050 0.00103 -0.00078 -0.00089 -0.00054 0.00115 -0.00083 0.00102 0.00074 0.00034 0.00005 0.00042 0.00004 0.00121 0.00083 -0.00129 0.00080 -0.00142 0.00088 2.69408 2.66296 2.66296 2.71148 2.71148 2.51544 2.73478 2.51544 2.73478 2.59325 1.91542 1.92223 2.59325 1.92223 1.91542 2.45307 1.95946 2.45307 1.95946 1.84536 1.84536 2.59246 1.88532 1.88532 2.51255 1.88851 1.88851 2.17087 2.03249 2.07983 2.03249 2.17087 2.07983 1.94139 1.94139 1.95659 2.14846 2.17814 1.95659 2.14846 2.17813 1.84900 2.16078 2.27340 1.84900 2.16078 2.27341 -0.00019 3.14080 -3.14117 -0.00018 0.00061 -3.14122 3.14108 -0.00075 0.00055 -3.14116 -3.13992 0.00156 -0.00024 -3.14089 -3.14086 0.00168 -0.00020 -3.14081 3.14042 -0.00019 -0.00077 3.14106 0.00061 3.14117 -0.00068 3.14103 0.00053 3.14106 0.00331 -3.13855 -3.14120 0.00012 -3.14125 0.00021 0.00335 -3.13837 3.14086 0.00047 3.14078 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000915 0.000238 0.003112 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.759091e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 9 10 11 12 9 11 10 12 9 13 14 10 15 16 11 17 12 18 1.4245 1.4089 1.4089 1.435 1.435 1.3301 1.4475 1.3301 1.4475 1.3726 1.0141 1.0173 1.3726 1.0173 1.0141 1.2975 1.0369 1.2975 1.0369 -DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 A28 2 2 9 1 1 11 9 10 9 9 13 10 10 15 11 12 1 1 3 1 1 4 2 2 3 2 2 4 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 9 10 10 11 12 12 11 12 13 14 14 15 16 16 17 18 3 5 5 4 6 6 3 7 7 4 8 8 105.6761 105.676 148.6478 108.0742 108.0743 143.8514 108.1568 108.1568 124.3963 116.4565 119.1471 116.4564 124.3963 119.1471 111.2625 111.2626 112.1962 123.0699 124.7339 112.1962 123.0699 124.7339 105.8966 123.841 130.2623 105.8966 123.841 130.2624 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 9 9 10 10 2 2 10 10 2 2 9 9 1 1 12 12 1 1 11 11 11 11 9 9 12 12 10 10 13 13 14 14 15 15 16 16 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 11 11 10 10 12 12 9 9 9 9 10 10 10 10 11 11 12 11 12 11 12 3 5 3 5 4 6 4 6 3 7 3 7 4 8 4 8 1 5 2 7 1 6 2 8 1 3 1 3 1 4 1 4 2 3 2 -0.039 179.9261 -180.0036 -0.0385 0.0248 -179.9739 179.9593 -0.0393 0.0168 -179.9705 -179.9177 0.0949 0.0389 -180.0021 -179.9048 0.0542 0.0453 -180.0029 179.989 -0.0592 -0.0005 179.9982 -0.0239 180.0207 0.0117 179.9988 -0.0352 180.0172 0.1308 -179.8677 -179.9974 0.0041 -180.0044 0.0098 0.1226 -179.8631 180.0324 -0.0192 180.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.09639999999996 AuxInfo=1/0/N:11,9,12,10,7,5,8,6,3,4,2,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,7.2,9.2,10.2/rA:18NNN2N2NNN2N2C3C3C3C3HHHHHH/rB:s1;;;;;;;s1s3s5;s1s4s6;s2s3s7;s2s4s8;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.437612 0.000000 2.288818 2.317931 0.000000 2.288819 2.317931 4.375792 0.000000 2.466295 3.617190 2.424539 4.623712 0.000000 2.466295 3.617189 4.623712 2.424537 3.542291 0.000000 3.560796 2.402750 2.493862 4.607172 4.837347 5.962225 0.000000 3.560795 2.402747 4.607168 2.493865 5.962223 4.837347 3.429473 0.000000 1.441619 2.298852 1.335952 3.730270 1.374927 3.421990 3.532447 4.688819 0.000000 1.441618 2.298850 3.730267 1.335953 3.421988 1.374927 4.688820 3.532447 2.772100 0.000000 2.340855 1.453215 1.461005 3.770968 3.627449 4.789778 1.275074 3.331335 2.286513 3.589499 0.000000 2.340856 1.453216 3.770970 1.461004 4.789779 3.627447 3.331341 1.275074 3.589502 2.286512 2.761940 0.000000 2.713181 4.066366 3.320943 4.562617 0.998429 2.986822 5.624314 6.269351 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0.01314 0.00052 -0.16534 -0.00028 0.22133 -0.07833 -0.00057 -0.93662 0.00015 -0.08883 -0.12770 0.00008 0.00013 0.19019 -0.00024 -0.03929 -0.33745 -0.43085 0.37906 0.32063 -0.69601 1.72695 0.43175 -0.10017 -0.66793 1.26495 -0.47939 -0.70425 0.22099 0.75695 -0.17995 -0.31352 -0.31227 -0.13929 -0.36256 0.61288 0.02912 0.51642 0.23171 0.05033 -0.04883 0.02845 0.03984 -0.01895 -0.03336 -0.00863 0.00317 -0.00062 -0.00755 0.00014 0.00554 0.00802 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15921 0.83102 0.82729 0.72664 0.96855 0.87529 1.21532 0.10112 0.09510 0.43972 1.15931 0.83091 0.83437 0.75207 0.99118 0.80872 1.22966 0.14096 0.00590 0.43540 1.15979 0.83034 0.88559 0.75284 1.10162 0.86506 0.94704 0.34999 -0.06866 0.33281 1.15979 0.83034 0.88559 0.75284 1.10162 0.86507 0.94704 0.34995 -0.06861 0.33281 1.15898 0.83145 0.81632 0.71528 1.00049 0.94744 1.23004 0.21307 0.15391 0.54346 1.15898 0.83145 0.81632 0.71528 1.00050 0.94742 1.23004 0.21305 0.15393 0.54346 1.15960 0.83060 0.87616 0.72993 1.04774 1.02129 0.90920 0.11537 0.24611 0.33688 1.15960 0.83060 0.87616 0.72993 1.04763 1.02140 0.90920 0.11523 0.24625 0.33688 1.17442 0.81448 0.78769 0.14415 0.80524 0.88998 0.83642 0.13973 -0.03912 0.17336 1.17442 0.81448 0.78769 0.14415 0.80527 0.88994 0.83642 0.13974 -0.03913 0.17336 1.17447 0.81443 0.78559 0.19906 0.78402 0.90403 0.83434 0.19038 0.07223 0.19640 1.17447 0.81443 0.78559 0.19906 0.78405 0.90401 0.83434 0.19027 0.07234 0.19640 0.50270 0.18285 0.48430 0.15653 0.48430 0.15653 0.50270 0.18285 0.50081 0.23791 0.50081 0.23791 0.0025 10.0578 0.0014 10.0578 -64.7624 -54.6224 -72.6149 0.0030 0.0079 0.0016 -0.7625 9.3775 -8.6150 0.0030 0.0079 0.0016 -0.0049 102.3187 0.0015 0.0208 4.1395 0.0051 -0.0051 -8.4072 0.0186 0.0353 -1070.5350 -1030.6825 -70.1372 0.1240 0.0108 -0.1082 -0.0043 -0.0155 -0.0302 -190.9718 -217.0579 -233.7014 0.0037 0.0766 -0.0044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09639999999996 AuxInfo=1/0/N:11,9,12,10,7,5,8,6,3,4,2,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,7.2,9.2,10.2/rA:18NNN2N2NNN2N2C3C3C3C3HHHHHH/rB:s1;;;;;;;s1s3s5;s1s4s6;s2s3s7;s2s4s8;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.424529 0.000000 2.273781 2.300555 0.000000 2.273782 2.300555 4.346101 0.000000 2.445282 3.581203 2.394486 4.592499 0.000000 2.445282 3.581202 4.592499 2.394486 3.533624 0.000000 3.559717 2.411723 2.491250 4.596602 4.809142 5.938064 0.000000 3.559717 2.411723 4.596601 2.491251 5.938064 4.809142 3.433518 0.000000 1.408900 2.258068 1.330105 3.682406 1.372579 3.386836 3.517564 4.657076 0.000000 1.408900 2.258067 3.682405 1.330105 3.386836 1.372579 4.657076 3.517565 2.712990 0.000000 2.314523 1.435023 1.447529 3.735418 3.582932 4.741163 1.297456 3.324377 2.250440 3.530817 0.000000 2.314525 1.435024 3.735418 1.447529 4.741163 3.582933 3.324378 1.297456 3.530818 2.250441 2.728425 0.000000 2.735919 4.074429 3.321445 4.575742 1.014056 3.013632 5.635311 6.291441 2.117748 3.266217 4.362823 5.025207 0.000000 3.332542 4.290451 2.590071 5.549594 1.017282 4.541035 5.079801 6.695942 2.040340 4.381840 3.977702 5.562841 1.751583 0.000000 3.332543 4.290451 5.549594 2.590070 4.541035 1.017282 6.695943 5.079802 4.381840 2.040340 5.562840 3.977702 3.962437 5.542790 0.000000 2.735920 4.074429 4.575744 3.321445 3.013635 1.014056 6.291443 5.635313 3.266219 2.117748 5.025208 4.362824 2.279161 3.962440 1.751583 0.000000 4.232010 3.282044 2.612660 5.542552 5.005474 6.669471 1.036895 4.466751 3.858373 5.459162 1.932430 4.328343 5.927621 5.068472 7.494159 6.904127 0.000000 4.232013 3.282044 5.542552 2.612663 6.669472 5.005477 4.466751 1.036895 5.459164 3.858375 4.328343 1.932430 6.904127 7.494160 5.068475 5.927624 5.497775 0.000000 1.1908836 1.1351456 0.5811735 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3385 LenP2D= 12189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -592.823898494047 -590.809101437761 2.014797056287 -592.312818085928 -1.503716648167 -593.194842189407 -0.882024103479 -593.211670715380 -0.016828525973 -593.220525057010 -0.008854341630 -593.221540014261 -0.001014957251 -593.221609634712 -0.000069620451 -593.221620180905 -0.000010546193 -593.221636992805 -0.000016811899 -593.221635322160 0.000001670645 -593.221637383095 -0.000002060935 -593.221637382612 0.000000000482 -593.221637405915 -0.000000023302 -593.221637406637 -0.000000000723 -593.221637406724 -0.000000000087 -593.221637406724 0.000000000000 -593.221637407 17 5.906334066952e+02 -2.761876837502e+03 8.892499314911e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.78076743e-04 3.95704263e+00 5.59131093e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 0.000001978 0.005979766 0.000003439 0.000001863 0.007635636 0.000012120 -0.001095761 0.004509743 0.000019282 0.001097984 0.004509330 -0.000029013 0.004183417 -0.013087551 -0.000007113 -0.004188288 -0.013085102 0.000005741 -0.013074122 -0.017560967 -0.000003015 0.013064028 -0.017567911 -0.000015484 -0.014256329 -0.017953394 -0.000019978 0.014246146 -0.017960411 0.000017135 -0.005623680 0.023693073 -0.000039004 0.005636459 0.023690286 0.000042891 -0.009362777 0.011236270 0.000017035 0.003741563 -0.002201238 -0.000004264 -0.003743330 -0.002199140 0.000006929 0.009367941 0.011230980 -0.000019895 0.012139217 0.004562271 0.000011579 -0.012136310 0.004568358 0.000001615 0.023693073 0.009141108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.228172655617 -593.228200749852 -0.000028094235 -593.228193292966 0.000007456886 -593.228211105389 -0.000017812423 -593.228212681325 -0.000001575936 -593.228212825248 -0.000000143923 -593.228212831410 -0.000000006162 -593.228212834856 -0.000000003446 -593.228212834942 -0.000000000086 -593.228212834972 -0.000000000030 -593.228212834968 0.000000000003 -593.228212835 11 5.907999521709e+02 -2.770906675875e+03 8.934692476289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -14.116408 -14.082902 -14.065747 -14.065744 -14.007360 -14.007356 -13.965151 -13.965147 -10.051504 -10.051487 -10.003510 -10.003492 -1.044629 -0.937304 -0.904465 -0.870494 -0.847908 -0.808233 -0.803224 -0.761933 -0.649378 -0.631184 -0.599163 -0.568430 -0.545623 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15913 0.83104 0.82965 0.69463 0.98887 0.88650 1.22019 0.07560 0.08282 0.42940 1.15925 0.83094 0.83376 0.74092 1.00257 0.81627 1.23571 0.13588 -0.00220 0.43033 1.15978 0.83033 0.88585 0.74951 1.10189 0.86981 0.95084 0.34459 -0.06719 0.33018 1.15978 0.83033 0.88585 0.74951 1.10189 0.86981 0.95084 0.34455 -0.06715 0.33018 1.15900 0.83145 0.81559 0.72135 0.99613 0.94571 1.22851 0.22493 0.15447 0.54166 1.15900 0.83145 0.81559 0.72135 0.99614 0.94569 1.22851 0.22492 0.15448 0.54166 1.15978 0.83039 0.88908 0.77418 1.00626 1.01592 0.90077 0.10718 0.25882 0.33387 1.15978 0.83039 0.88908 0.77418 1.00616 1.01602 0.90077 0.10707 0.25893 0.33387 1.17436 0.81447 0.78738 0.12443 0.81922 0.89526 0.84284 0.13970 -0.03893 0.16944 1.17436 0.81447 0.78738 0.12443 0.81925 0.89523 0.84284 0.13971 -0.03894 0.16944 1.17446 0.81437 0.78880 0.19104 0.78304 0.90736 0.83874 0.18342 0.07767 0.20533 1.17446 0.81437 0.78880 0.19104 0.78306 0.90733 0.83874 0.18331 0.07778 0.20533 0.49423 0.18857 0.48229 0.15610 0.48229 0.15610 0.49423 0.18857 0.49910 0.24605 0.49910 0.24605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N N N C C C C H H H H H H -0.197829 -0.183439 -0.155592 -0.155592 -0.618782 -0.618783 -0.276246 -0.276246 0.271833 0.271833 0.035758 0.035760 0.317202 0.361614 0.361614 0.317202 0.254847 0.254847 0.00000 1.05397637e-03 4.27358479e+00 5.75264679e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0027 10.8624 0.0015 10.8624 -65.0401 -58.9181 -72.5656 0.0020 0.0143 -0.0007 0.4679 6.5898 -7.0577 0.0020 0.0143 -0.0007 -0.0013 116.2628 0.0013 0.0216 9.3267 0.0102 -0.0048 -7.0927 0.0161 0.0486 -1051.8869 -1065.7906 -70.0774 0.0996 0.0652 -0.0967 -0.0347 0.0339 -0.0381 -218.2871 -216.0525 -230.8258 0.0027 0.1822 -0.0039 0 -593.2282128 3.191E-9 4.704E-4 0.3478371,4.8993793,-5.2472164,0.0014792,0.0106107,-0.0005027 C01 [X(C4H6N8)] 0.001054 4.2735848 0.0005753 @ -0.000000031 -0.000121439 0.000003596 -0.000000450 -0.001364358 0.000002744 0.000089944 -0.001037730 -0.000032762 -0.000090473 -0.001037572 0.000037023 -0.000248777 0.000227621 -0.000018774 0.000248984 0.000227467 0.000022592 0.000234839 -0.000505636 -0.000018674 -0.000235054 -0.000505415 0.000020673 -0.000052278 0.001629861 0.000021334 0.000053162 0.001629770 -0.000026752 0.000101637 0.000798762 0.000088689 -0.000101260 0.000798646 -0.000098069 0.000232389 -0.000355856 0.000018126 -0.000076641 -0.000002844 -0.000004066 0.000076614 -0.000002916 0.000004583 -0.000232629 -0.000355632 -0.000020930 -0.000148706 -0.000011319 -0.000008403 0.000148731 -0.000011408 0.000009070 160.09639999999996 AuxInfo=1/0/N:11,9,12,10,7,5,8,6,3,4,2,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,7.2,9.2,10.2/rA:18NNN2N2NNN2N2C3C3C3C3HHHHHH/rB:s1;;;;;;;s1s3s5;s1s4s6;s2s3s7;s2s4s8;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278338 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H6N8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.09639999999996 0 1 AuxInfo=1/0/N:11,9,12,10,7,5,8,6,3,4,2,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,7.2,9.2,10.2/rA:18NNN2N2NNN2N2C3C3C3C3HHHHHH/rB:s1;;;;;;;s1s3s5;s1s4s6;s2s3s7;s2s4s8;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11096.inp" -scrdir="/scratch/" chk=000278338-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 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 (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| 0.001630 0.000470 0.006214 0.001860 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.633216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.4092881194 132 312 132 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09639999999996 AuxInfo=1/0/N:11,9,12,10,7,5,8,6,3,4,2,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,7.2,9.2,10.2/rA:18NNN2N2NNN2N2C3C3C3C3HHHHHH/rB:s1;;;;;;;s1s3s5;s1s4s6;s2s3s7;s2s4s8;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.424530 0.000000 2.273781 2.300556 0.000000 2.273782 2.300555 4.346101 0.000000 2.445281 3.581203 2.394487 4.592499 0.000000 2.445282 3.581202 4.592499 2.394486 3.533623 0.000000 3.559716 2.411723 2.491249 4.596602 4.809141 5.938063 0.000000 3.559718 2.411722 4.596601 2.491250 5.938064 4.809141 3.433519 0.000000 1.408899 2.258068 1.330104 3.682406 1.372579 3.386837 3.517564 4.657076 0.000000 1.408900 2.258067 3.682405 1.330105 3.386835 1.372579 4.657076 3.517565 2.712990 0.000000 2.314523 1.435023 1.447529 3.735418 3.582932 4.741162 1.297456 3.324377 2.250440 3.530816 0.000000 2.314525 1.435023 3.735418 1.447529 4.741163 3.582932 3.324379 1.297456 3.530817 2.250440 2.728424 0.000000 2.735918 4.074429 3.321445 4.575742 1.014055 3.013632 5.635311 6.291441 2.117748 3.266216 4.362822 5.025207 0.000000 3.332542 4.290452 2.590071 5.549594 1.017282 4.541035 5.079801 6.695942 2.040340 4.381840 3.977702 5.562841 1.751583 0.000000 3.332543 4.290451 5.549594 2.590071 4.541035 1.017283 6.695943 5.079802 4.381841 2.040341 5.562840 3.977702 3.962437 5.542790 0.000000 2.735919 4.074430 4.575744 3.321445 3.013634 1.014056 6.291442 5.635312 3.266219 2.117748 5.025207 4.362823 2.279160 3.962439 1.751583 0.000000 4.232010 3.282044 2.612660 5.542552 5.005474 6.669470 1.036895 4.466751 3.858372 5.459162 1.932430 4.328343 5.927621 5.068472 7.494160 6.904126 0.000000 4.232013 3.282044 5.542553 2.612663 6.669472 5.005477 4.466751 1.036895 5.459164 3.858376 4.328343 1.932431 6.904127 7.494161 5.068476 5.927624 5.497775 0.000000 C4H6N8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09639999999996 AuxInfo=1/0/N:11,9,12,10,7,5,8,6,3,4,2,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,7.2,9.2,10.2/rA:18NNN2N2NNN2N2C3C3C3C3HHHHHH/rB:s1;;;;;;;s1s3s5;s1s4s6;s2s3s7;s2s4s8;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 1.1908836 1.1351458 0.5811736 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= 3570 NPrTT= 18798 LenC2= 3385 LenP2D= 12189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -592.833407503431 -590.763062039608 2.070345463823 -592.274974540013 -1.511912500405 -593.199123086215 -0.924148546202 -593.219846032637 -0.020722946422 -593.227186312422 -0.007340279785 -593.228130698518 -0.000944386095 -593.228180288304 -0.000049589786 -593.228193124381 -0.000012836077 -593.228212352746 -0.000019228365 -593.228210193522 0.000002159224 -593.228212793897 -0.000002600375 -593.228212810612 -0.000000016715 -593.228212835307 -0.000000024695 -593.228212836313 -0.000000001006 -593.228212836481 -0.000000000168 -593.228212836495 -0.000000000014 -593.228212836 17 5.907999517072e+02 -2.770906722978e+03 8.934692703148e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 4.05D+02 1.70D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 1.29D+02 2.37D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 1.05D+00 1.75D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 2.49D-03 8.91D-03. 46 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 7.17D-07 1.27D-04. 13 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 1.25D-10 1.47D-06. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 2.35D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.466 0.000 131.069 -0.004 -0.016 41.612 339.660 0.000 271.092 -0.006 -0.055 61.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.300S 2018-03-25T14:30:38.000+02:00 -14.11641 -14.08290 -14.06575 -14.06574 -14.00736 -14.00736 -13.96515 -13.96515 -10.05150 -10.05149 -10.00351 -10.00349 -1.04463 -0.93730 -0.90447 -0.87049 -0.84791 -0.80823 -0.80322 -0.76193 -0.64938 -0.63118 -0.59916 -0.56843 -0.54562 -0.51535 -0.49949 -0.48145 -0.47305 -0.45847 -0.42591 -0.41557 -0.38843 -0.35761 -0.30841 -0.29720 -0.27664 -0.23898 -0.23698 -0.22229 -0.21394 -0.19922 -0.17984 -0.07702 -0.03526 0.00144 0.00688 0.02923 0.05009 0.05326 0.05588 0.09636 0.09867 0.11262 0.11376 0.13885 0.16221 0.17066 0.18404 0.20598 0.20706 0.23003 0.24031 0.25600 0.26294 0.27408 0.29853 0.30010 0.30513 0.34160 0.36865 0.38325 0.39227 0.39924 0.39983 0.40749 0.42530 0.42833 0.44532 0.44833 0.46053 0.48870 0.50171 0.52361 0.54749 0.56418 0.56664 0.58694 0.60718 0.62112 0.62526 0.63148 0.63793 0.65384 0.68977 0.71873 0.77466 0.77930 0.81519 0.83269 0.83950 0.85082 0.86897 0.91554 0.92338 0.92639 0.96967 0.97912 0.99599 1.02682 1.09279 1.20248 1.31420 1.34968 1.36813 1.37884 1.43774 1.44474 1.47953 1.48167 22.31051 22.37910 22.40827 22.46979 31.37980 31.42227 31.42665 31.48420 31.49699 31.51559 31.53008 31.55298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N N N C C C C H H H H H H -0.197829 -0.183438 -0.155592 -0.155592 -0.618783 -0.618782 -0.276246 -0.276246 0.271833 0.271834 0.035759 0.035759 0.317202 0.361614 0.361614 0.317202 0.254847 0.254847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N N N C C C C -0.197829 -0.183438 -0.155592 -0.155592 0.060033 0.060033 -0.021399 -0.021399 0.271833 0.271834 0.035759 0.035759 0.00000 -4.27358925e+00 -4.07009445e-06 5.76988704e-04 1.49466370e+02 1.93240371e-05 1.31068597e+02 -3.92483143e-03 -1.58941596e-02 4.16122609e+01 -298.8313 -31.6891 -13.0362 -7.6973 0.0004 0.0007 0.0010 6.3287 90.9161 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 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 -298.8311 -31.0977 90.9146 183.6634 184.4554 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