Gaussian 09 GINC-KIMIK2080 CBGUSER 000258805 EM64L-G09RevD.01 21-Feb-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 158.09709999999995 0 1 AuxInfo=1/0/N:12,11,10,8,9,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,12.1/rA:19O1NNN2N2N2C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;s2s3s4;s3;s1s2;s8s9;s2;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18074.inp" -scrdir="/scratch/" chk=000258805.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 000258805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 8 8 9 10 11 11 11 12 12 12 9 7 9 11 5 7 8 6 7 6 10 12 10 13 14 15 16 17 18 19 1.2094 1.3758 1.46 1.4839 1.3947 1.4526 1.4179 1.3616 1.3748 1.2888 1.3592 1.4789 1.4591 1.0962 1.1049 1.1049 1.1086 1.1008 1.1068 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 5 5 7 6 3 4 2 2 3 3 3 10 1 1 2 8 8 9 2 2 2 14 14 15 8 8 8 17 17 18 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 7 8 8 7 6 5 3 4 4 10 12 12 2 10 10 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 120.5005 118.4944 121.005 106.252 131.0636 122.6844 106.2866 107.2497 114.1049 119.4867 134.4064 106.1069 115.8099 117.5727 126.6174 117.0058 127.2898 115.7044 125.8141 120.7141 113.4718 110.7487 110.7485 109.4257 108.3948 108.7356 108.7352 112.8062 111.7899 111.7901 107.3395 107.3395 105.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 7 9 9 9 7 8 5 5 8 8 5 5 7 7 7 6 6 3 3 3 12 12 3 3 3 10 10 10 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 5 5 7 7 7 7 8 8 8 8 6 7 7 6 10 10 10 10 12 12 12 12 12 12 10 10 10 10 3 4 3 4 1 10 1 10 14 15 16 14 15 16 6 6 2 4 2 4 10 12 10 12 5 2 3 4 9 13 9 13 17 18 19 17 18 19 8 13 8 13 -0.001 -179.9972 179.9979 0.0017 -179.9985 0.0005 0.0026 -179.9984 60.133 -60.1566 179.9885 -119.8681 119.8423 -0.0126 -0.0039 179.9961 -179.9994 -0.0022 0.0007 179.9978 -179.9997 -0.0005 0.0003 179.9995 -0.0105 -179.9963 0.0072 0.0091 -0.0008 179.9994 -180.0 0.0002 -179.9976 58.9191 -58.9141 0.0015 -121.0818 121.085 179.9994 -0.0008 0.0005 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3566 LenP2D= 12853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.16D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01045 0.01072 0.01126 0.01186 0.01430 0.01494 0.01580 0.01711 0.01929 0.02052 0.02148 0.07375 0.07425 0.07520 0.07647 0.15317 0.15540 0.16000 0.16000 0.16000 0.16012 0.16066 0.18727 0.23486 0.24208 0.25000 0.25000 0.25379 0.27843 0.29189 0.32389 0.32901 0.32939 0.33009 0.33147 0.33159 0.33611 0.34103 0.34652 0.34954 0.36540 0.40886 0.42363 0.44077 0.46639 0.48860 0.52463 0.58529 0.64778 0.99043 RFO step: Lambda=-4.22091063D-06. 1 2 0.00089864 0.00000074 0.00000059 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.38534 2.59081 2.73935 2.79512 2.69934 2.61678 2.65159 2.67936 2.57383 2.54203 2.60316 2.83683 2.78430 2.06210 2.08338 2.08338 2.07873 2.07902 2.08775 2.08775 2.10227 2.08411 2.09681 1.89400 2.22499 2.16420 1.83229 1.82414 1.96158 2.10543 2.26499 1.91277 2.01785 2.05143 2.21390 2.10023 2.17332 2.00963 2.16699 2.09904 2.01715 1.92055 1.92056 1.86873 1.89911 1.92748 1.92746 1.92664 1.93181 1.93181 1.90611 1.90611 1.85997 -0.00003 3.14156 3.14157 -0.00002 3.14149 0.00006 -0.00011 -3.14154 1.04611 -1.04643 3.14144 -2.09547 2.09516 -0.00015 -0.00021 3.14146 -3.14152 0.00007 -0.00001 3.14159 3.14151 -0.00006 0.00001 -3.14156 -0.00024 -3.14150 0.00009 0.00028 0.00003 -3.14156 3.14159 0.00001 -3.14159 1.02912 -1.02911 0.00003 -2.11244 2.11251 -3.14149 0.00010 -0.00006 3.14152 -0.00012 0.00013 -0.00070 0.00000 0.00007 -0.00020 0.00033 -0.00032 0.00000 -0.00078 -0.00028 -0.00018 0.00028 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00003 -0.00025 0.00022 -0.00039 0.00027 0.00012 -0.00013 0.00028 0.00009 -0.00008 -0.00008 0.00016 -0.00022 -0.00003 0.00025 0.00007 -0.00019 0.00012 0.00002 0.00015 -0.00018 0.00005 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 0.00006 0.00006 0.00006 -0.00007 -0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00025 -0.00021 -0.00009 0.00021 0.00001 0.00022 -0.00007 0.00030 -0.00019 -0.00009 -0.00013 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00022 0.00025 -0.00033 0.00035 -0.00001 0.00056 0.00070 -0.00070 -0.00004 0.00027 -0.00023 -0.00005 -0.00003 0.00008 0.00024 -0.00032 0.00008 0.00004 0.00016 -0.00020 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00007 0.00011 0.00011 -0.00012 -0.00012 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00002 0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00053 -0.00250 0.00000 0.00029 -0.00025 0.00098 -0.00057 -0.00009 -0.00125 -0.00062 -0.00061 0.00083 -0.00001 -0.00002 -0.00002 -0.00001 0.00015 0.00009 0.00009 -0.00002 -0.00110 0.00112 -0.00108 0.00058 0.00049 -0.00113 0.00018 0.00092 -0.00029 -0.00083 0.00112 -0.00091 -0.00020 0.00110 0.00052 -0.00111 0.00060 0.00012 0.00113 -0.00124 0.00030 0.00030 -0.00011 -0.00001 -0.00024 -0.00025 0.00037 0.00045 0.00044 -0.00052 -0.00052 -0.00026 0.00013 0.00013 0.00008 0.00009 0.00044 -0.00027 0.00048 -0.00023 0.00022 -0.00015 0.00004 0.00018 -0.00020 0.00000 0.00082 0.00050 -0.00027 -0.00027 0.00004 0.00004 0.00033 0.00022 -0.00004 -0.00015 0.00094 -0.00037 -0.00037 -0.00108 -0.00013 -0.00016 -0.00001 -0.00004 0.00006 0.00017 -0.00006 -0.00006 0.00005 -0.00018 -0.00046 -0.00043 0.00028 0.00031 -0.00014 0.00078 -0.00271 -0.00009 0.00050 -0.00025 0.00119 -0.00064 0.00021 -0.00144 -0.00070 -0.00074 0.00082 0.00000 0.00001 0.00001 -0.00002 0.00014 0.00010 0.00010 -0.00004 -0.00132 0.00137 -0.00141 0.00093 0.00048 -0.00058 0.00088 0.00022 -0.00032 -0.00056 0.00089 -0.00095 -0.00023 0.00118 0.00075 -0.00143 0.00068 0.00016 0.00129 -0.00145 0.00029 0.00029 -0.00015 0.00003 -0.00022 -0.00023 0.00044 0.00055 0.00055 -0.00064 -0.00064 -0.00032 0.00012 0.00013 0.00008 0.00008 0.00042 -0.00026 0.00046 -0.00022 0.00023 -0.00016 0.00004 0.00019 -0.00020 0.00000 0.00077 0.00046 -0.00025 -0.00025 0.00004 0.00004 0.00031 0.00021 -0.00004 -0.00014 0.00088 -0.00035 -0.00034 -0.00101 -0.00012 -0.00015 -0.00001 -0.00004 0.00006 0.00020 -0.00009 -0.00005 0.00009 -0.00020 -0.00044 -0.00042 0.00027 0.00030 2.38520 2.59159 2.73664 2.79503 2.69983 2.61654 2.65279 2.67872 2.57404 2.54059 2.60246 2.83610 2.78513 2.06210 2.08339 2.08339 2.07871 2.07916 2.08786 2.08786 2.10223 2.08278 2.09818 1.89259 2.22592 2.16468 1.83171 1.82502 1.96180 2.10510 2.26442 1.91366 2.01690 2.05120 2.21508 2.10099 2.17189 2.01031 2.16715 2.10033 2.01570 1.92084 1.92085 1.86858 1.89914 1.92726 1.92724 1.92708 1.93236 1.93236 1.90547 1.90547 1.85965 0.00010 -3.14150 -3.14153 0.00006 -3.14127 -0.00020 0.00036 3.14143 1.04635 -1.04659 3.14148 -2.09528 2.09496 -0.00015 0.00055 -3.14126 3.14141 -0.00018 0.00003 -3.14156 -3.14137 0.00015 -0.00003 3.14149 0.00064 3.14134 -0.00025 -0.00073 -0.00010 3.14148 3.14158 -0.00003 -3.14153 1.02932 -1.02921 -0.00002 -2.11235 2.11231 3.14126 -0.00032 0.00021 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000785 0.000157 0.003158 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.068236e-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 R20 1 2 2 2 3 3 3 4 4 5 8 8 9 10 11 11 11 12 12 12 9 7 9 11 5 7 8 6 7 6 10 12 10 13 14 15 16 17 18 19 1.2623 1.371 1.4496 1.4791 1.4284 1.3847 1.4032 1.4179 1.362 1.3452 1.3775 1.5012 1.4734 1.0912 1.1025 1.1025 1.1 1.1002 1.1048 1.1048 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 5 5 7 6 3 4 2 2 3 3 3 10 1 1 2 8 8 9 2 2 2 14 14 15 8 8 8 17 17 18 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 7 8 8 7 6 5 3 4 4 10 12 12 2 10 10 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 120.4512 119.4105 120.1383 108.5181 127.4826 123.9994 104.9822 104.5157 112.3904 120.6322 129.7742 109.5936 115.6145 117.5383 126.8473 120.3344 124.5223 115.1433 124.1596 120.2663 115.5741 110.0395 110.04 107.0704 108.8112 110.4365 110.4355 110.3885 110.6846 110.6847 109.2119 109.2121 106.5685 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D36 D37 D38 D39 D40 D41 9 9 11 11 7 7 11 11 7 7 7 9 9 9 7 8 5 5 8 8 5 5 7 7 7 6 6 3 3 3 12 12 3 3 3 10 10 10 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 5 8 8 8 8 8 8 8 8 8 8 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 5 5 7 7 7 7 8 8 8 8 6 7 7 6 10 10 10 10 12 12 12 12 12 12 10 10 10 3 4 3 4 1 10 1 10 14 15 16 14 15 16 6 6 2 4 2 4 10 12 10 12 5 2 3 4 9 13 9 13 17 18 19 17 18 19 8 13 8 -0.0015 -180.0017 -180.0012 -0.0014 -180.0058 0.0032 -0.0061 180.0029 59.938 -59.9562 179.9913 -120.0618 120.0441 -0.0084 -0.0123 -180.0076 180.004 0.0041 -0.0005 -180.0004 -180.0049 -0.0033 0.0005 180.0021 -0.014 180.0056 0.0054 0.0162 0.0015 180.0021 179.9998 0.0004 -179.9997 58.9645 -58.9638 0.002 -121.0338 121.038 180.0061 0.0055 -0.0033 -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 0 158.09709999999995 AuxInfo=1/0/N:12,11,10,8,9,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,12.1/rA:19O1NNN2N2N2C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;s2s3s4;s3;s1s2;s8s9;s2;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.279874 0.000000 4.039803 2.443444 0.000000 4.802416 2.535762 2.260187 0.000000 5.401909 3.575616 1.394652 2.224442 0.000000 5.694752 3.555004 2.161494 1.361552 1.288797 0.000000 3.528636 1.375797 1.452637 1.374831 2.277975 2.189499 0.000000 3.631074 2.895514 1.417893 3.616634 2.559972 3.553034 2.518944 0.000000 1.209437 1.459970 2.831826 3.807533 4.201088 4.568416 2.462370 2.509415 0.000000 2.393728 2.471506 2.352838 4.130538 3.706270 4.464196 2.794093 1.359161 1.459091 0.000000 2.780327 1.483899 3.798788 3.062725 4.725969 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0.00502 -0.00246 -0.00093 -0.02034 0.00842 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S 1.13243 0.85923 0.97254 0.83465 1.07198 1.31253 1.02996 0.19270 0.43525 0.36355 1.15924 0.83099 0.83030 0.70638 0.94837 0.98279 1.14122 0.03937 0.10001 0.41698 1.15933 0.83081 0.84233 0.74909 0.93844 0.99010 1.11950 0.12975 0.15593 0.42285 1.16003 0.82993 0.91238 0.79841 0.81817 1.11181 0.91883 -0.02561 0.29533 0.30605 1.16025 0.82970 0.93623 0.83419 0.90194 0.96339 0.92190 0.12435 0.07921 0.27481 1.16020 0.82976 0.93886 0.80312 1.04452 0.90453 0.85652 0.19492 0.06997 0.27031 1.17438 0.81435 0.78829 0.20453 0.87049 0.82521 0.85137 -0.04995 0.10418 0.19291 1.17446 0.81402 0.77886 0.24680 0.94349 0.83179 0.77052 -0.06729 -0.14430 0.17563 1.17448 0.81403 0.79474 0.19878 0.88664 0.86259 0.77353 0.06617 0.05830 0.15800 1.17426 0.81411 0.74580 0.56022 0.91661 0.92778 0.81940 0.03227 0.20529 0.25060 1.17423 0.81438 0.73427 0.71513 0.93093 0.79134 0.96862 0.17332 0.09186 0.21385 1.17412 0.81434 0.72357 0.72247 0.92708 0.88829 0.94545 0.17551 0.16342 0.22576 0.50470 0.23298 0.50662 0.23600 0.50662 0.23601 0.49885 0.22636 0.50701 0.24849 0.50086 0.23536 0.50086 0.23536 -1.5743 3.3245 -0.0001 3.6784 -88.8863 -62.2518 -68.1455 13.4805 0.0003 0.0000 -15.7917 10.8427 4.9490 13.4805 0.0003 0.0000 5.1222 33.3810 -0.0037 -19.1413 1.3709 -0.0022 2.6937 -3.9467 0.0001 -0.0001 -1521.0354 -1004.8176 -77.2802 39.8003 0.0025 27.0763 -0.0078 0.0037 -0.0058 -375.9598 -218.4693 -188.9407 -0.0012 0.0012 -7.6677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09709999999995 AuxInfo=1/0/N:12,11,10,8,9,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,12.1/rA:19O1NNN2N2N2C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;s2s3s4;s3;s1s2;s8s9;s2;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.354344 0.000000 4.073869 2.394116 0.000000 4.820116 2.474672 2.244446 0.000000 5.481638 3.585828 1.428428 2.296270 0.000000 5.781841 3.558403 2.193890 1.417856 1.345183 0.000000 3.591399 1.370998 1.384742 1.362013 2.283497 2.205417 0.000000 3.677862 2.867971 1.403161 3.589077 2.539409 3.563302 2.461580 0.000000 1.262269 1.449604 2.811824 3.759840 4.223036 4.591294 2.448558 2.519477 0.000000 2.423265 2.467222 2.353232 4.115045 3.724074 4.504269 2.774610 1.377534 1.473389 0.000000 2.836106 1.479112 3.742542 2.978524 4.731737 4.337259 2.461508 4.346726 2.538150 3.843189 0.000000 4.997108 4.363514 2.483985 4.705635 2.973022 4.266615 3.793653 1.501187 3.937047 2.575146 5.840377 0.000000 2.660389 3.439420 3.360945 5.206009 4.660299 5.544308 3.864953 2.145607 2.179386 1.091217 4.706830 2.839588 0.000000 3.591263 2.126216 4.077311 2.964321 4.890093 4.328455 2.767929 4.828338 3.259756 4.464294 1.102477 6.280507 5.358027 0.000000 3.591029 2.126224 4.077395 2.964581 4.890212 4.328740 2.768061 4.828329 3.259657 4.464206 1.102479 6.280491 5.357883 1.792977 0.000000 2.308810 2.086395 4.480471 4.043312 5.621379 5.364276 3.342283 4.803528 2.537908 3.998324 1.100018 6.298628 4.664028 1.808978 1.808969 0.000000 5.047206 4.921308 3.405104 5.649475 4.058516 5.328883 4.603530 2.148183 4.182322 2.711486 6.389093 1.100169 2.526909 6.895926 6.895867 6.684009 0.000000 5.650203 4.830250 2.782572 4.842643 2.925837 4.221894 4.107564 2.155404 4.559289 3.292887 6.271702 1.104792 3.607648 6.774438 6.535848 6.805978 1.797460 0.000000 5.650264 4.830279 2.782570 4.842653 2.925869 4.221830 4.107580 2.155406 4.559307 3.292911 6.271745 1.104791 3.607691 6.535910 6.774508 6.805982 1.797461 1.771227 0.000000 1.3754045 0.9971951 0.5823418 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3567 LenP2D= 12860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.08D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -580.766081554703 -579.953862628140 0.812218926564 -580.622691788425 -0.668829160286 -580.974430375603 -0.351738587178 -580.986695345347 -0.012264969743 -581.025028439141 -0.038333093794 -581.026144346416 -0.001115907275 -581.026400741527 -0.000256395112 -581.026456669759 -0.000055928231 -581.026466263523 -0.000009593764 -581.026467441999 -0.000001178476 -581.026474243967 -0.000006801968 -581.026474125668 0.000000118298 -581.026474413296 -0.000000287628 -581.026474451450 -0.000000038154 -581.026474474412 -0.000000022962 -581.026474475548 -0.000000001135 -581.026474475567 -0.000000000019 -581.026474475583 -0.000000000016 -581.026474475586 -0.000000000003 -581.026474476 20 5.788961259125e+02 -2.738661810601e+03 8.867971236159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.19370568e-01 1.30797662e+00 -2.60321861e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.077600238 0.009542017 0.000001027 0.018207915 -0.009491485 -0.000000846 -0.042142081 -0.024662815 -0.000001623 -0.048196329 -0.013261172 0.000017395 0.022064727 0.057247388 0.000013833 0.031957884 -0.032627530 -0.000018430 0.019411068 0.026333657 -0.000010228 0.016421207 -0.016030267 0.000000078 0.060914755 -0.018510051 0.000000118 -0.016768369 0.009987393 -0.000000265 -0.006452903 -0.002406062 0.000001502 0.013869987 0.014114041 0.000000002 0.003475075 -0.001084838 0.000000142 0.001722004 0.001931964 -0.000642354 0.001720997 0.001929997 0.000641579 0.006510507 0.003610598 -0.000001194 -0.003683548 -0.002147328 -0.000000183 -0.000716056 -0.002237514 0.000005455 -0.000716604 -0.002237992 -0.000006008 0.077600238 0.020455148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.041037729681 -581.041052063972 -0.000014334291 -581.041044738846 0.000007325126 -581.041054268437 -0.000009529591 -581.041054622287 -0.000000353850 -581.041054655248 -0.000000032961 -581.041054659359 -0.000000004110 -581.041054659602 -0.000000000243 -581.041054659635 -0.000000000033 -581.041054659664 -0.000000000029 -581.041054660 10 5.785847561629e+02 -2.734175838527e+03 8.847279720640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 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 -18.768054 -14.127874 -14.097646 -14.091799 -14.081973 -14.048564 -10.043737 -10.042069 -10.017305 -9.953733 -9.950611 -9.936278 -1.067836 -0.987012 -0.933390 -0.905631 -0.827527 -0.775597 -0.718554 -0.670826 -0.644220 -0.626646 -0.602326 -0.534234 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2.818813 2.866764 2.510443 2.528147 2.707889 2.968773 2.797358 2.979599 2.883235 3.000700 3.136707 3.839826 3.886714 4.097972 4.058980 5.200851 57.406087 57.405079 57.401668 57.393290 57.391077 57.391101 80.107904 80.064200 80.060015 80.072959 80.057604 105.843495 5.785847561629D+02 PT473.100S 2018-02-21T19:49:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N C C C C C C H H H H H H H -0.204811 -0.155642 -0.338133 -0.125320 -0.025973 -0.072727 0.224235 0.476010 0.212741 -0.446347 -0.607945 -0.760023 0.262324 0.257381 0.257377 0.274788 0.244499 0.263782 0.263783 0.00000 -14.04856 -10.04374 -10.04207 -10.01731 -9.95373 -9.95061 -9.93628 -1.06784 -0.98701 -0.93339 -0.90563 -0.82753 -0.77560 -0.71855 -0.67083 -0.64422 -0.62665 -0.60233 -0.53423 -0.51827 -0.48633 -0.46540 -0.43467 -0.43217 -0.41036 -0.40924 -0.39507 -0.38083 -0.37664 -0.37116 -0.33411 -0.33249 -0.32251 -0.27294 -0.26126 -0.25688 -0.24080 -0.23954 -0.11547 -0.07660 -0.04749 0.02818 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S 1.13254 0.85915 0.97626 0.85958 1.03103 1.31116 1.02905 0.21380 0.44899 0.37962 1.15920 0.83103 0.82883 0.69822 0.95306 0.98742 1.14247 0.03854 0.09493 0.41427 1.15928 0.83083 0.84401 0.72878 0.94669 1.00522 1.11888 0.13428 0.12716 0.41293 1.16011 0.82986 0.91574 0.82082 0.80845 1.09704 0.91338 -0.00660 0.28934 0.30944 1.16045 0.82955 0.94726 0.87515 0.85488 0.94561 0.91717 0.12448 0.07984 0.29368 1.16042 0.82959 0.94936 0.85309 1.00754 0.88103 0.83533 0.20311 0.07453 0.28370 1.17427 0.81437 0.78816 0.15464 0.87667 0.85401 0.86150 -0.05155 0.09882 0.18293 1.17447 0.81405 0.77695 0.27041 0.94080 0.82980 0.76757 -0.06188 -0.12892 0.18355 1.17454 0.81409 0.79179 0.22697 0.87264 0.85486 0.76275 0.05350 0.07165 0.17179 1.17430 0.81412 0.74761 0.56911 0.90762 0.92904 0.80711 0.02740 0.19731 0.24942 1.17423 0.81436 0.73657 0.71376 0.93450 0.79032 0.97079 0.16877 0.08596 0.21245 1.17415 0.81434 0.72498 0.72236 0.92168 0.88174 0.94641 0.16913 0.16302 0.22168 0.50633 0.22819 0.50736 0.23525 0.50736 0.23525 0.50194 0.22341 0.50764 0.25280 0.50185 0.23541 0.50185 0.23541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N C C C C C C H H H H H H H -0.241180 -0.147983 -0.308044 -0.137587 -0.028064 -0.077705 0.246202 0.433208 0.205422 -0.423034 -0.601708 -0.739484 0.265480 0.257387 0.257383 0.274654 0.239563 0.262745 0.262746 0.00000 -3.99646457e-01 1.25217718e+00 2.60959460e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0158 3.1827 0.0001 3.3409 -90.0971 -62.7279 -68.3642 13.1673 0.0001 0.0003 -16.3673 11.0018 5.3655 13.1673 0.0001 0.0003 15.5998 31.2893 -0.0041 -17.8832 0.2363 -0.0005 3.5005 -4.2041 -0.0008 0.0001 -1552.7294 -1000.6839 -77.6935 40.1625 0.0031 20.7368 -0.0083 0.0054 -0.0075 -380.8554 -222.6156 -187.7077 -0.0003 0.0022 -6.7172 0 -581.0410547 8.231E-9 3.125E-4 -12.1687141,8.1795815,3.9891325,9.7895488,0.0000571,0.0001901 C01 [X(C6H7N5O1)] -0.3996465 1.2521772 0.0000261 @ 0.000121649 0.000111687 0.000008430 -0.000721472 0.000772645 0.000003917 -0.000222602 0.000026674 -0.000013137 0.000218175 -0.000035920 0.000021466 -0.000048429 -0.001143004 0.000034061 -0.000286763 0.000728162 -0.000037087 0.000590697 0.000007643 0.000000842 -0.000372733 0.000639786 -0.000004828 0.000177157 -0.000920573 -0.000021430 0.000546481 0.000194234 0.000006270 0.000244006 -0.000056034 0.000000586 -0.000121854 -0.000404163 -0.000000878 -0.000138341 -0.000075622 0.000001776 -0.000041315 -0.000013259 -0.000005174 -0.000041711 -0.000012945 0.000005450 -0.000000433 -0.000012376 -0.000000523 0.000030871 0.000078873 0.000000106 0.000033494 0.000057265 -0.000012615 0.000033125 0.000056927 0.000012767 158.09709999999995 AuxInfo=1/0/N:12,11,10,8,9,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,12.1/rA:19O1NNN2N2N2C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;s2s3s4;s3;s1s2;s8s9;s2;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000258805 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09709999999995 0 1 AuxInfo=1/0/N:12,11,10,8,9,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,12.1/rA:19O1NNN2N2N2C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;s2s3s4;s3;s1s2;s8s9;s2;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18460.inp" -scrdir="/scratch/" chk=000258805-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 000258805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001117 0.000300 0.004395 0.001618 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.209756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.8220314425 134 316 134 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09709999999995 AuxInfo=1/0/N:12,11,10,8,9,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,12.1/rA:19O1NNN2N2N2C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;s2s3s4;s3;s1s2;s8s9;s2;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.354344 0.000000 4.073869 2.394116 0.000000 4.820117 2.474671 2.244447 0.000000 5.481638 3.585828 1.428428 2.296271 0.000000 5.781842 3.558403 2.193890 1.417856 1.345184 0.000000 3.591399 1.370998 1.384742 1.362013 2.283498 2.205418 0.000000 3.677862 2.867971 1.403161 3.589078 2.539409 3.563302 2.461580 0.000000 1.262270 1.449603 2.811824 3.759839 4.223036 4.591293 2.448557 2.519477 0.000000 2.423265 2.467222 2.353231 4.115045 3.724074 4.504269 2.774609 1.377534 1.473389 0.000000 2.836107 1.479112 3.742543 2.978525 4.731737 4.337260 2.461508 4.346726 2.538150 3.843189 0.000000 4.997108 4.363514 2.483985 4.705636 2.973022 4.266615 3.793653 1.501187 3.937048 2.575147 5.840378 0.000000 2.660388 3.439420 3.360944 5.206009 4.660299 5.544308 3.864952 2.145607 2.179387 1.091218 4.706830 2.839588 0.000000 3.591263 2.126216 4.077311 2.964320 4.890093 4.328455 2.767928 4.828338 3.259756 4.464294 1.102477 6.280507 5.358026 0.000000 3.591030 2.126224 4.077395 2.964581 4.890211 4.328740 2.768061 4.828329 3.259657 4.464206 1.102479 6.280492 5.357883 1.792977 0.000000 2.308810 2.086394 4.480471 4.043311 5.621379 5.364276 3.342282 4.803527 2.537907 3.998323 1.100018 6.298628 4.664028 1.808978 1.808969 0.000000 5.047206 4.921309 3.405104 5.649476 4.058517 5.328884 4.603530 2.148183 4.182323 2.711486 6.389094 1.100170 2.526910 6.895926 6.895867 6.684009 0.000000 5.650202 4.830250 2.782572 4.842644 2.925837 4.221895 4.107564 2.155404 4.559288 3.292887 6.271702 1.104792 3.607648 6.774438 6.535848 6.805977 1.797460 0.000000 5.650263 4.830279 2.782568 4.842653 2.925868 4.221829 4.107580 2.155405 4.559306 3.292910 6.271745 1.104791 3.607690 6.535909 6.774507 6.805981 1.797461 1.771227 0.000000 C6H7N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09709999999995 AuxInfo=1/0/N:12,11,10,8,9,7,4,6,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,12.1/rA:19O1NNN2N2N2C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;s2s3s4;s3;s1s2;s8s9;s2;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.3754044 0.9971950 0.5823418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3567 LenP2D= 12860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.08D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -580.777165431847 -579.895110040256 0.882055391591 -580.642359309021 -0.747249268765 -580.991863225235 -0.349503916214 -581.002413446227 -0.010550220992 -581.039371964490 -0.036958518263 -581.040326760708 -0.000954796218 -581.040899744945 -0.000572984237 -581.041022546758 -0.000122801812 -581.041047466398 -0.000024919640 -581.041048590033 -0.000001123635 -581.041067965186 -0.000019375153 -581.041067430139 0.000000535048 -581.041068120972 -0.000000690834 -581.041068122349 -0.000000001377 -581.041068149579 -0.000000027230 -581.041068150966 -0.000000001387 -581.041068150996 -0.000000000030 -581.041068151011 -0.000000000015 -581.041068151005 0.000000000005 -581.041068151 20 5.785846731076e+02 -2.734175474867e+03 8.847277021657e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 3.65D+02 1.29D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.71D+02 2.72D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 7.94D-01 1.28D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 6.32D-04 2.66D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 1.78D-07 5.69D-05. 11 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.53D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.34D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.599 7.568 117.014 0.000 -0.001 50.222 311.852 48.309 244.121 0.001 0.000 79.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584.300S 2018-02-21T19:52:24.000+01:00 -18.76806 -14.12788 -14.09765 -14.09181 -14.08197 -14.04856 -10.04374 -10.04207 -10.01731 -9.95374 -9.95061 -9.93628 -1.06784 -0.98701 -0.93339 -0.90563 -0.82753 -0.77560 -0.71856 -0.67083 -0.64422 -0.62665 -0.60233 -0.53424 -0.51827 -0.48634 -0.46540 -0.43468 -0.43217 -0.41037 -0.40924 -0.39507 -0.38083 -0.37664 -0.37117 -0.33411 -0.33249 -0.32251 -0.27294 -0.26126 -0.25688 -0.24080 -0.23954 -0.11548 -0.07661 -0.04749 0.02818 0.03004 0.05839 0.07232 0.08466 0.09142 0.09877 0.11181 0.12497 0.13920 0.14387 0.15731 0.16068 0.16896 0.17967 0.18907 0.19297 0.21742 0.21872 0.22651 0.23993 0.25723 0.26165 0.27386 0.28670 0.30400 0.31451 0.32071 0.33568 0.35594 0.37331 0.38117 0.39999 0.41139 0.41211 0.43695 0.44563 0.45391 0.46052 0.47045 0.49493 0.53095 0.54328 0.54525 0.58114 0.59120 0.60961 0.64430 0.68805 0.70144 0.72776 0.75296 0.76370 0.78667 0.81834 0.83892 0.84711 0.87138 0.90831 0.93029 0.97355 1.00163 1.03491 1.05274 1.07824 1.08808 1.10144 1.16930 1.23754 1.26493 1.27498 1.31757 1.35843 1.40337 1.45163 1.67422 22.29431 22.38448 22.46630 22.53428 22.58839 22.65780 31.29449 31.41040 31.45787 31.45998 31.49854 41.53482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N C C C C C C H H H H H H H -0.241191 -0.147885 -0.308008 -0.137609 -0.028064 -0.077664 0.246055 0.433142 0.205439 -0.422993 -0.601721 -0.739504 0.265510 0.257391 0.257387 0.274651 0.239569 0.262747 0.262748 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 N C C C C C C -0.241191 -0.147885 -0.308008 -0.137609 -0.028064 -0.077664 0.246055 0.433142 0.205439 -0.157484 0.187709 0.025560 0.00000 8.88718668e-04 1.31430466e+00 -2.56374695e-05 1.34598812e+02 7.56787776e+00 1.17014371e+02 2.07468001e-04 -9.00938112e-04 5.02221585e+01 -2.0015 -0.0006 -0.0004 -0.0002 6.0083 9.9800 91.8946 100.5269 140.0307 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 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 91.8843 100.5014 140.0300 158.6535 187.6407 232.2794 254.0498 278.8749 356.6632 362.3408 422.7790 505.5138 549.8370 578.0948 609.3750 640.6379 678.9566 692.0100 732.0549 855.1211 873.3293 893.3554 940.2280 994.5835 1029.2479 1052.0757 1082.0072 1111.1690 1130.8579 1147.0742 1186.2238 1214.9743 1243.9147 1323.0621 1409.2785 1414.3330 1438.0776 1452.2619 1463.1228 1477.6746 1477.8180 1545.8496 1603.3774 1655.5644 3000.0351 3011.3090 3079.3458 3106.2932 3127.7288 3138.3164 3202.1873 4.5958 1.0218 1.3924 2.4220 6.4590 3.8034 3.5786 2.9259 7.2742 7.2946 6.6654 8.2415 4.2450 5.7904 5.7956 13.0688 4.5255 4.9000 8.4835 1.4253 5.3832 5.5061 5.7774 3.5070 2.4248 1.5270 5.2160 8.9360 1.3066 5.5803 2.2597 4.2903 1.9926 4.7426 1.2686 1.2568 2.7105 1.0422 1.2447 1.0414 1.1772 6.1261 8.8422 7.9902 1.0377 1.0326 1.0969 1.1028 1.1003 1.1023 1.0934 0.0229 0.0061 0.0161 0.0359 0.1340 0.1209 0.1361 0.1341 0.5452 0.5643 0.7019 1.2409 0.7561 1.1401 1.2680 3.1602 1.2291 1.3825 2.6786 0.6141 2.4191 2.5890 3.0092 2.0439 1.5134 0.9958 3.5979 6.5006 0.9845 4.3261 1.8734 3.7314 1.8166 4.8913 1.4844 1.4812 3.3026 1.2951 1.5699 1.3398 1.5148 8.6252 13.3931 12.9032 5.5029 5.5171 6.1280 6.2694 6.3418 6.3967 6.6057 14.0685 0.0573 0.0004 0.2590 0.1151 0.6461 1.3149 4.7446 0.7439 11.8932 0.7241 5.6394 5.5871 10.5950 5.9359 0.2757 0.0201 4.6605 3.2014 28.9775 37.4978 5.2962 10.1526 10.0300 33.6610 8.8162 7.8466 1.8650 0.3683 10.7946 26.5336 17.6299 7.0775 24.4005 42.0481 4.8742 182.6054 18.0047 6.5534 20.5943 55.3785 111.3708 64.2971 399.2431 2.2743 17.9326 4.1221 11.7251 11.4258 0.8470 1.3876 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.31 0.00 0.00 -0.22 0.00 0.00 0.01 -0.05 0.15 -0.42 0.05 -0.15 -0.42 0.00 0.00 -0.26 0.00 0.00 -0.21 -0.11 0.02 -0.30 0.11 -0.02 -0.30 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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