Gaussian 09 GINC-KIMIK2025 CBGUSER 000069099 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.0843 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31435.inp" -scrdir="/scratch/" chk=000069099.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 4 13 14 5 15 16 6 17 18 5 6 7 8 9 10 9 11 12 1.4157 1.0095 1.0094 1.4131 1.0118 1.0091 1.413 1.0119 1.0092 1.3949 1.395 1.3948 1.3949 1.3947 1.087 1.3949 1.0872 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 5 5 15 6 6 17 1 1 5 2 2 4 3 3 4 5 5 9 6 6 9 7 7 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 15 16 16 17 18 18 5 6 6 4 7 7 4 8 8 9 10 10 9 11 11 8 12 12 120.7513 120.7577 118.491 119.4661 121.3719 119.1619 119.4697 121.3669 119.1634 120.0046 119.9976 119.9977 121.017 118.9783 120.0048 121.024 118.9826 119.9934 119.9981 120.7894 119.2126 119.9997 120.7896 119.2106 120.0063 120.001 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 15 15 16 16 17 17 18 18 1 1 6 6 1 1 5 5 2 2 4 4 3 3 4 4 5 5 10 10 6 6 11 11 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 5 6 4 7 4 7 4 8 4 8 2 7 2 7 3 8 3 8 9 10 9 10 9 11 9 11 8 12 8 12 7 12 7 12 0.0386 -179.9473 179.9492 -0.0367 179.9627 -0.0372 0.0684 -179.9315 -179.9741 0.0352 -0.0648 179.9446 0.0142 -179.9859 -179.9999 0.0 -0.0046 179.9859 -179.9905 0.0 179.9952 0.0047 -0.0047 -179.9952 179.9955 -0.0155 0.0047 179.9938 0.0095 -179.9953 -179.9999 -0.0047 -0.0095 179.9953 -179.9987 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 2628 NPrTT= 13419 LenC2= 2567 LenP2D= 9514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.65D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01482 0.01484 0.01517 0.01518 0.01519 0.01520 0.01937 0.01961 0.01970 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.12883 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16047 0.16253 0.22093 0.23468 0.24911 0.25000 0.25000 0.26943 0.35149 0.35179 0.35260 0.39927 0.42517 0.43313 0.43523 0.44428 0.45604 0.45664 0.46061 0.46090 0.46120 0.46386 0.46470 0.46488 0.46849 0.50449 RFO step: Lambda=-1.40378814D-05 EMin= 1.48213485D-02 1 2 3 0.00172881 0.00000257 0.00000000 0.00000250 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.68118 1.91270 1.91270 2.66596 1.91731 1.91339 2.66594 1.91731 1.91339 2.69976 2.69977 2.68583 2.68582 2.66402 2.07296 2.66403 2.07295 2.07025 2.12745 2.12745 2.02828 2.07525 2.15858 2.04934 2.07527 2.15858 2.04933 2.10228 2.10226 2.07865 2.10877 2.07865 2.09577 2.10876 2.07867 2.09576 2.09879 2.08346 2.10094 2.09880 2.08346 2.10092 2.09860 2.09232 2.09227 0.00237 -3.13908 3.13940 -0.00205 3.14139 -0.00033 0.00289 -3.13883 -3.14145 0.00028 -0.00257 3.13916 0.00058 -3.14088 -3.14115 0.00057 -0.00055 3.14090 3.14118 -0.00055 3.14152 -0.00001 -0.00020 3.14146 -3.14157 -0.00003 0.00015 -3.14149 -0.00021 3.14158 3.14132 -0.00008 0.00023 -3.14156 -3.14131 0.00008 -0.00060 -0.00010 -0.00010 -0.00039 0.00013 -0.00017 -0.00039 0.00013 -0.00017 -0.00004 -0.00005 -0.00033 -0.00033 -0.00067 -0.00010 -0.00067 -0.00010 -0.00007 0.00023 0.00023 -0.00046 0.00025 0.00025 -0.00050 0.00025 0.00025 -0.00050 0.00007 0.00007 -0.00014 0.00016 -0.00010 -0.00006 0.00016 -0.00011 -0.00006 0.00005 -0.00034 0.00029 0.00005 -0.00034 0.00029 0.00016 -0.00008 -0.00008 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00137 0.00039 0.00039 -0.00097 0.00026 0.00022 -0.00096 0.00026 0.00022 -0.00047 -0.00048 -0.00001 -0.00001 -0.00035 0.00012 -0.00036 0.00012 0.00008 0.00015 0.00014 -0.00029 0.00006 0.00060 -0.00067 0.00006 0.00061 -0.00067 -0.00006 -0.00006 0.00011 -0.00100 0.00100 0.00000 -0.00100 0.00100 0.00000 -0.00016 -0.00094 0.00110 -0.00016 -0.00094 0.00110 0.00020 -0.00010 -0.00009 0.00016 0.00015 -0.00013 -0.00013 0.00003 0.00003 0.00015 0.00014 -0.00003 -0.00002 -0.00014 -0.00013 0.00003 0.00004 0.00003 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00073 -0.00047 -0.00047 -0.00045 0.00018 -0.00052 -0.00044 0.00018 -0.00052 0.00051 0.00051 -0.00060 -0.00060 -0.00138 -0.00032 -0.00139 -0.00031 -0.00021 0.00163 0.00163 -0.00327 0.00171 0.00154 -0.00326 0.00170 0.00155 -0.00325 0.00024 0.00027 -0.00050 0.00128 -0.00113 -0.00014 0.00129 -0.00116 -0.00014 0.00020 -0.00179 0.00159 0.00019 -0.00179 0.00159 0.00038 -0.00021 -0.00018 0.00227 0.00236 -0.00201 -0.00192 0.00033 0.00026 0.00228 0.00221 -0.00031 -0.00022 -0.00202 -0.00193 0.00057 0.00064 0.00048 0.00055 -0.00053 -0.00062 -0.00045 -0.00054 -0.00011 -0.00004 -0.00018 -0.00010 0.00007 0.00003 0.00016 0.00011 -0.00021 -0.00001 -0.00029 -0.00009 0.00022 0.00002 0.00026 0.00006 -0.00210 -0.00008 -0.00008 -0.00142 0.00044 -0.00030 -0.00141 0.00044 -0.00030 0.00004 0.00003 -0.00061 -0.00061 -0.00174 -0.00019 -0.00174 -0.00019 -0.00014 0.00177 0.00176 -0.00356 0.00177 0.00215 -0.00393 0.00176 0.00216 -0.00392 0.00018 0.00021 -0.00039 0.00028 -0.00014 -0.00014 0.00029 -0.00015 -0.00013 0.00005 -0.00273 0.00268 0.00004 -0.00273 0.00269 0.00058 -0.00031 -0.00027 0.00243 0.00252 -0.00214 -0.00206 0.00036 0.00028 0.00243 0.00236 -0.00034 -0.00025 -0.00216 -0.00206 0.00060 0.00067 0.00051 0.00059 -0.00057 -0.00066 -0.00048 -0.00058 -0.00012 -0.00004 -0.00019 -0.00011 0.00007 0.00004 0.00017 0.00013 -0.00023 -0.00001 -0.00030 -0.00009 0.00024 0.00002 0.00028 0.00006 2.67908 1.91262 1.91262 2.66454 1.91775 1.91308 2.66454 1.91775 1.91308 2.69980 2.69980 2.68521 2.68521 2.66228 2.07276 2.66228 2.07276 2.07011 2.12921 2.12922 2.02472 2.07702 2.16073 2.04542 2.07702 2.16074 2.04541 2.10246 2.10247 2.07826 2.10905 2.07851 2.09563 2.10905 2.07851 2.09563 2.09884 2.08073 2.10362 2.09884 2.08073 2.10361 2.09918 2.09201 2.09200 0.00480 -3.13656 3.13726 -0.00411 -3.14144 -0.00005 0.00532 -3.13647 3.14140 0.00003 -0.00472 3.13710 0.00118 -3.14021 -3.14064 0.00116 -0.00112 3.14024 3.14070 -0.00112 3.14141 -0.00005 -0.00039 3.14135 -3.14150 0.00001 0.00032 -3.14136 -0.00044 3.14157 3.14101 -0.00017 0.00047 -3.14154 -3.14104 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000669 0.000209 0.005375 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.066466e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 4 13 14 5 15 16 6 17 18 5 6 7 8 9 10 9 11 12 1.4188 1.0122 1.0122 1.4108 1.0146 1.0125 1.4108 1.0146 1.0125 1.4286 1.4287 1.4213 1.4213 1.4097 1.097 1.4097 1.097 1.0955 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-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 4 4 13 5 5 15 6 6 17 1 1 5 2 2 4 3 3 4 5 5 9 6 6 9 7 7 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 15 16 16 17 18 18 5 6 6 4 7 7 4 8 8 9 10 10 9 11 11 8 12 12 121.8937 121.8942 116.2117 118.9033 123.6777 117.4188 118.9041 123.6776 117.4181 120.4516 120.4505 119.0979 120.8234 119.0977 120.0789 120.823 119.0988 120.0782 120.2518 119.3735 120.3747 120.2523 119.3737 120.3739 120.2409 119.8808 119.8783 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 13 13 14 14 15 15 16 16 17 17 18 18 1 1 6 6 1 1 5 5 2 2 4 4 3 3 4 4 5 5 10 10 6 6 11 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 5 6 4 7 4 7 4 8 4 8 2 7 2 7 3 8 3 8 9 10 9 10 9 11 9 11 8 12 8 12 7 12 7 0.1359 -179.856 179.8745 -0.1174 -180.0117 -0.0189 0.1657 -179.8415 180.0084 0.016 -0.147 179.8606 0.0334 -179.9593 -179.9746 0.0327 -0.0317 179.9606 179.9763 -0.0315 179.996 -0.0004 -0.0112 179.9924 -179.999 -0.0015 0.0086 -179.9939 -0.0121 179.9994 179.9842 -0.0043 0.0134 -179.9981 -179.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.0843 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.831101 0.000000 2.831058 4.888400 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S 1.15898 0.83148 0.80281 0.75485 0.96551 0.94371 1.25316 0.20871 0.20339 0.60909 1.15900 0.83146 0.80563 0.75765 0.94993 0.96285 1.24601 0.21690 0.19906 0.60111 1.15900 0.83146 0.80562 0.75766 0.94994 0.96283 1.24600 0.21685 0.19912 0.60106 1.17419 0.81407 0.75314 0.28758 0.94497 0.80420 0.88911 0.01634 -0.03750 0.21062 1.17431 0.81406 0.76320 0.28120 0.84015 0.93170 0.83173 -0.11560 -0.11620 0.19420 1.17431 0.81406 0.76320 0.28120 0.84016 0.93173 0.83170 -0.11554 -0.11624 0.19422 1.17424 0.81419 0.74109 0.51008 0.92845 0.89993 0.84106 0.19302 0.06833 0.28660 1.17424 0.81419 0.74107 0.51025 0.92835 0.89984 0.84104 0.19304 0.06832 0.28665 1.17435 0.81418 0.75198 0.49059 0.91568 0.93593 0.78016 -0.04172 0.14330 0.25648 0.52008 0.26907 0.52003 0.26920 0.52176 0.26270 0.50374 0.20938 0.50379 0.20935 0.49672 0.19797 0.50596 0.21482 0.49671 0.19797 0.50591 0.21485 0.0008 -3.0853 0.0028 3.0853 -37.1267 -42.3070 -61.5501 -0.0007 -0.0013 0.0009 9.8679 4.6876 -14.5555 -0.0007 -0.0013 0.0009 0.0096 -20.4798 -0.0015 0.0007 -8.3239 0.0470 0.0000 2.2198 -0.0138 0.0021 -560.3584 -526.2006 -66.5633 0.0030 -0.0180 -0.0004 0.0503 -0.0046 -0.0017 -186.3726 -165.2574 -137.5104 -0.0516 -0.0023 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.870611 0.000000 2.870586 4.937453 0.000000 1.418821 2.469157 2.469154 0.000000 2.471578 1.410763 3.761919 1.428649 0.000000 2.471572 3.761929 1.410757 1.428658 2.463178 0.000000 3.767899 2.441400 4.246299 2.469092 1.421278 2.835805 0.000000 3.767889 4.246293 2.441405 2.469089 2.835793 1.421275 2.444698 0.000000 4.266413 3.734093 3.734102 2.847592 2.454842 2.454850 1.409737 1.409741 0.000000 4.648484 2.659833 5.343259 3.458803 2.180097 3.932753 1.096962 3.440442 2.180504 0.000000 4.648476 5.343251 2.659851 3.458803 3.932739 2.180095 3.440435 1.096960 2.180498 4.349532 0.000000 5.361940 4.613260 4.613243 3.943119 3.446635 3.446623 2.174023 2.173999 1.095527 2.510211 2.510159 0.000000 1.012157 2.566823 3.882575 2.134243 2.703391 3.397313 4.114930 4.597200 4.877483 4.825887 5.546587 5.959003 0.000000 1.012159 3.882601 2.566795 2.134249 3.397320 2.703384 4.597212 4.114920 4.877484 5.546596 4.825880 5.958996 1.718696 0.000000 3.884882 1.014597 5.819787 3.377449 2.098405 4.559241 2.616336 4.806832 4.019969 2.394970 5.887779 4.723208 3.542414 4.896968 0.000000 2.596520 1.012521 5.125111 2.731423 2.144676 4.146334 3.382124 4.892514 4.588283 3.672135 5.976669 5.531841 1.964939 3.556326 1.732262 0.000000 3.884858 5.819796 1.014597 3.377454 4.559242 2.098407 4.806854 2.616362 4.019999 5.887806 2.395013 4.723204 4.896941 3.542378 6.651317 6.083094 0.000000 2.596483 5.125103 1.012521 2.731414 4.146317 2.144669 4.892514 3.382127 4.588287 5.976668 3.672154 5.531823 3.556286 1.964895 6.083081 5.112255 1.732256 0.000000 2.2510076 1.7460935 0.9833303 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= 107 107 107 107 107 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 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= 2628 NPrTT= 13419 LenC2= 2565 LenP2D= 9471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.78D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.557575612651 -397.622538872617 -0.064963259966 -397.753477330430 -0.130938457813 -397.755458982531 -0.001981652101 -397.763047299618 -0.007588317087 -397.763444136121 -0.000396836503 -397.763447113097 -0.000002976976 -397.763463092068 -0.000015978971 -397.763463099926 -0.000000007858 -397.763463339829 -0.000000239903 -397.763463369210 -0.000000029381 -397.763463381625 -0.000000012416 -397.763463381919 -0.000000000293 -397.763463381941 -0.000000000022 -397.763463381932 0.000000000008 -397.763463382 15 3.961508600707e+02 -1.798195295803e+03 5.686843159569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18336574. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98650301e-04 -1.21383884e+00 1.09249492e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000098313 0.002778536 0.000035046 0.007617185 0.000089507 -0.000017503 -0.007558356 -0.000035938 -0.000007852 0.000023419 -0.028678371 -0.000032834 -0.027519811 -0.003635144 0.000014823 0.027439732 -0.003461724 -0.000003237 -0.005111642 0.015810340 0.000014488 0.005056672 0.015845767 0.000020011 0.000148024 0.007362742 -0.000018287 -0.006825752 0.001149241 -0.000001184 0.006754918 0.001111535 -0.000002332 -0.000001989 0.006180977 -0.000000904 0.001695836 -0.004837044 -0.000020032 -0.001612118 -0.004879781 -0.000016875 -0.002039788 -0.000341483 -0.000000555 -0.005557072 -0.002103527 0.000020089 0.002025534 -0.000352148 -0.000000118 0.005563520 -0.002003482 0.000017256 0.028678371 0.007879002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -397.767890425407 -397.767947806920 -0.000057381513 -397.767941504747 0.000006302173 -397.767949397264 -0.000007892518 -397.767964268722 -0.000014871458 -397.767964373683 -0.000000104961 -397.767964407101 -0.000000033418 -397.767964490442 -0.000000083341 -397.767964493665 -0.000000003223 -397.767964493774 -0.000000000109 -397.767964493779 -0.000000000005 -397.767964493784 -0.000000000006 -397.767964494 12 3.957315490217e+02 -1.787359876430e+03 5.635387781912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335768. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.994883 -13.990828 -13.990824 -9.924085 -9.924066 -9.920710 -9.871281 -9.866853 -9.866829 -0.842143 -0.814661 -0.793120 -0.721269 -0.635805 -0.631465 -0.542958 -0.535827 -0.488153 -0.473212 -0.458724 -0.437221 -0.421248 -0.386459 -0.374642 -0.356554 -0.336948 -0.298520 -0.295574 -0.276828 -0.248068 -0.217972 -0.142767 -0.131427 0.015503 0.016197 0.021154 0.059461 0.096138 0.112622 0.129275 0.148340 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1.530744 1.332399 1.416389 1.866118 1.288493 1.362718 1.043267 1.411242 1.069864 1.304673 1.002807 1.640948 1.467373 1.441127 1.444696 2.319034 1.841714 1.969775 2.606614 1.631358 1.551924 2.240950 2.363368 2.002258 1.975192 2.351925 1.945808 1.800174 2.204602 1.968522 1.763904 1.838077 3.019838 2.644169 3.165676 2.310890 2.458171 2.506097 2.697719 3.091128 3.103084 2.964111 3.116983 3.088273 3.020937 3.084919 2.797660 2.605368 2.560241 2.744940 2.930141 2.852578 2.604187 3.315386 3.103284 3.524151 3.514333 57.414468 57.406351 57.410790 57.393357 57.395702 57.380810 80.071135 80.070990 80.068739 3.957315490217D+02 PT208.200S Sat Jun 3 14:43:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.731707 -0.729583 -0.729540 0.143279 0.401250 0.401203 -0.456976 -0.457001 -0.220930 0.210850 0.210772 0.215544 0.286876 0.286861 0.305311 0.279224 0.305328 0.279239 0.00000 -9.92071 -9.87128 -9.86685 -9.86683 -0.84214 -0.81466 -0.79312 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-0.00007 0.31556 0.08885 -0.53965 -0.36176 -0.46726 0.44809 -1.15209 1.59651 1.04070 0.77029 0.52952 -0.28747 -1.49813 0.78188 1.17949 -0.72251 -0.43369 -0.36104 -0.02900 0.48393 0.36925 -0.03851 -0.35872 -0.14161 0.74121 -0.29445 -0.02834 0.00907 -0.02256 0.00978 -0.02398 0.00923 -0.00700 0.00088 0.04598 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S 1.15899 0.83149 0.80279 0.75594 0.96486 0.94165 1.25128 0.20833 0.20169 0.60699 1.15901 0.83146 0.80566 0.75844 0.94982 0.96302 1.24366 0.21589 0.20302 0.59748 1.15901 0.83146 0.80566 0.75844 0.94982 0.96303 1.24366 0.21588 0.20303 0.59748 1.17425 0.81414 0.74964 0.32992 0.92686 0.79420 0.88264 0.01139 -0.03969 0.21947 1.17436 0.81411 0.76130 0.31577 0.82919 0.92047 0.82465 -0.11297 -0.12666 0.20152 1.17436 0.81411 0.76131 0.31577 0.82917 0.92050 0.82465 -0.11294 -0.12668 0.20152 1.17428 0.81423 0.73998 0.52810 0.92004 0.88478 0.83963 0.18285 0.07414 0.29443 1.17428 0.81423 0.73998 0.52809 0.92004 0.88478 0.83963 0.18285 0.07414 0.29443 1.17438 0.81421 0.75154 0.50286 0.90671 0.92893 0.77729 -0.03789 0.13760 0.25960 0.51586 0.28116 0.51586 0.28116 0.51742 0.27270 0.50201 0.21054 0.50201 0.21054 0.49630 0.19868 0.50283 0.21486 0.49630 0.19868 0.50283 0.21486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.724014 -0.727457 -0.727453 0.137194 0.398249 0.398240 -0.452459 -0.452454 -0.215240 0.202978 0.202978 0.209885 0.287447 0.287447 0.305023 0.282306 0.305024 0.282307 0.00000 1.96113496e-04 -1.29660049e+00 8.53665641e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -3.2956 0.0022 3.2956 -36.3839 -41.9000 -61.9689 0.0007 -0.0011 0.0060 10.3671 4.8509 -15.2179 0.0007 -0.0011 0.0060 0.0066 -23.1656 -0.0031 0.0016 -9.8675 0.0843 0.0010 1.8617 -0.0492 0.0018 -567.1835 -534.4306 -67.5683 0.0000 -0.0147 -0.0022 0.1630 -0.0032 0.0131 -188.9024 -169.1311 -141.3321 -0.1173 -0.0010 -0.0032 0 -397.7679645 4.972E-9 3.697E-4 7.7076597,3.6065087,-11.3141685,0.0005119,-0.0008357,0.0044571 C01 [X(C6H9N3)] 0.0001961 -1.2966005 0.0008537 @ -0.000001140 0.001110557 0.000079578 0.000984773 0.000335972 -0.000039564 -0.000981099 0.000334392 -0.000034523 0.000005965 -0.000549055 -0.000056364 -0.000387648 0.000028884 0.000026666 0.000377995 0.000029365 0.000021927 0.000682676 0.000469316 0.000005484 -0.000683219 0.000469581 0.000005743 0.000003762 -0.000902659 -0.000004152 -0.000065917 -0.000310640 0.000002683 0.000067694 -0.000310628 0.000002067 -0.000002286 -0.000072355 -0.000001765 0.000276728 -0.000255098 -0.000039625 -0.000278161 -0.000253997 -0.000033810 -0.000314725 -0.000262180 -0.000004180 -0.000375448 0.000199663 0.000039139 0.000314604 -0.000260696 -0.000003822 0.000375447 0.000199578 0.000034518 114.0843 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000069099 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9245.inp" -scrdir="/scratch/" chk=000069099-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 000069099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001111 0.000370 0.006905 0.002160 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.055749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.3216013456 108 252 108 33 33 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 0 114.0843 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.870611 0.000000 2.870586 4.937453 0.000000 1.418821 2.469156 2.469155 0.000000 2.471578 1.410762 3.761919 1.428649 0.000000 2.471572 3.761928 1.410757 1.428658 2.463178 0.000000 3.767899 2.441399 4.246299 2.469092 1.421278 2.835804 0.000000 3.767889 4.246292 2.441405 2.469088 2.835793 1.421274 2.444698 0.000000 4.266413 3.734093 3.734103 2.847592 2.454842 2.454849 1.409737 1.409742 0.000000 4.648484 2.659833 5.343259 3.458803 2.180097 3.932753 1.096962 3.440442 2.180503 0.000000 4.648476 5.343250 2.659852 3.458803 3.932740 2.180095 3.440434 1.096960 2.180498 4.349532 0.000000 5.361939 4.613259 4.613242 3.943118 3.446635 3.446622 2.174023 2.173999 1.095526 2.510210 2.510158 0.000000 1.012157 2.566823 3.882574 2.134243 2.703391 3.397313 4.114930 4.597200 4.877483 4.825887 5.546586 5.959002 0.000000 1.012159 3.882601 2.566794 2.134249 3.397320 2.703384 4.597212 4.114920 4.877485 5.546596 4.825880 5.958995 1.718696 0.000000 3.884883 1.014598 5.819788 3.377449 2.098405 4.559241 2.616336 4.806832 4.019969 2.394970 5.887779 4.723207 3.542414 4.896968 0.000000 2.596519 1.012521 5.125110 2.731423 2.144675 4.146334 3.382124 4.892513 4.588283 3.672136 5.976668 5.531840 1.964939 3.556326 1.732262 0.000000 3.884858 5.819796 1.014597 3.377455 4.559243 2.098408 4.806855 2.616362 4.019999 5.887807 2.395013 4.723204 4.896941 3.542378 6.651318 6.083094 0.000000 2.596483 5.125103 1.012521 2.731414 4.146317 2.144670 4.892514 3.382126 4.588288 5.976668 3.672154 5.531823 3.556285 1.964895 6.083081 5.112255 1.732256 0.000000 C6H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s7;s8;s9;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 2.2510077 1.7460937 0.9833304 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= 2628 NPrTT= 13419 LenC2= 2565 LenP2D= 9471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.78D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.568586492831 -397.627003114806 -0.058416621975 -397.754537060065 -0.127533945259 -397.758105226187 -0.003568166122 -397.767377144176 -0.009271917989 -397.767944392284 -0.000567248108 -397.767948655134 -0.000004262851 -397.767949526647 -0.000000871512 -397.767964285578 -0.000014758931 -397.767964471635 -0.000000186057 -397.767964452792 0.000000018843 -397.767964492172 -0.000000039380 -397.767964493177 -0.000000001005 -397.767964493196 -0.000000000019 -397.767964493200 -0.000000000004 -397.767964493 15 3.957315503610e+02 -1.787359904977e+03 5.635387887771e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18335948. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18332073. 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= 5886 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= 4.34D-15 1.75D-09 XBig12= 2.71D+02 1.12D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 5.30D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 2.11D-01 7.90D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 6.82D-05 1.55D-03. 35 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 1.40D-08 1.71D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 8.52D-13 1.42D-07. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 7.46D-16 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 256 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.516 0.000 106.739 -0.001 0.009 38.056 229.404 -0.001 214.674 -0.004 0.029 53.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT366.500S Sat Jun 3 14:45:44 2017 -13.99488 -13.99083 -13.99082 -9.92409 -9.92407 -9.92071 -9.87128 -9.86685 -9.86683 -0.84214 -0.81466 -0.79312 -0.72127 -0.63581 -0.63147 -0.54296 -0.53583 -0.48815 -0.47321 -0.45872 -0.43722 -0.42125 -0.38646 -0.37464 -0.35655 -0.33695 -0.29852 -0.29557 -0.27683 -0.24807 -0.21797 -0.14277 -0.13143 0.01550 0.01620 0.02115 0.05946 0.09614 0.11262 0.12927 0.14834 0.15165 0.15866 0.18068 0.18157 0.22363 0.22856 0.23538 0.24985 0.25860 0.29745 0.30166 0.30211 0.34910 0.36056 0.36072 0.38363 0.40442 0.40855 0.40957 0.41143 0.42494 0.42672 0.42817 0.45378 0.45843 0.48415 0.49218 0.50347 0.52448 0.52677 0.56470 0.60036 0.64781 0.64835 0.68276 0.71268 0.72999 0.73448 0.77705 0.81193 0.89541 0.92847 0.95257 0.95315 0.97063 1.01450 1.04682 1.07282 1.08709 1.14858 1.15468 1.17922 1.19435 1.25434 1.36677 1.43117 1.50346 1.50657 22.28434 22.59180 22.62974 22.68287 22.70306 22.80444 31.48487 31.52121 31.52133 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 C C C C C C H H H H H H H H H -0.724014 -0.727457 -0.727454 0.137194 0.398249 0.398240 -0.452458 -0.452454 -0.215241 0.202977 0.202978 0.209886 0.287447 0.287447 0.305024 0.282306 0.305024 0.282307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.149120 -0.140128 -0.140123 0.137194 0.398249 0.398240 -0.249481 -0.249476 -0.005355 0.00000 -4.15862824e-05 1.29659919e+00 8.52698205e-04 1.13516226e+02 -1.56441324e-04 1.06738776e+02 -9.96702245e-04 8.68738723e-03 3.80559372e+01 -506.2607 -473.5441 -0.0006 -0.0004 0.0007 2.8655 8.4171 8.9126 132.5947 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 -506.2607 -473.5399 132.5875 136.6858 142.7615 229.1919 265.8032 312.7439 330.9552 338.4053 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