Gaussian 09 GINC-KIMIK2024 CBGUSER 000271078 EM64L-G09RevD.01 16-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 136.1097 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s10;s1;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17552.inp" -scrdir="/scratch/" chk=000271078.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 000271078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 10 10 11 11 3 5 12 4 5 4 6 7 10 8 13 9 14 9 15 16 11 17 18 19 1.4061 1.4294 1.001 1.4089 1.3478 1.4406 1.4055 1.4081 1.4603 1.3856 1.0846 1.3847 1.0885 1.4198 1.0898 1.0892 1.335 1.0921 1.0814 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 1 1 4 2 2 3 1 1 2 3 3 8 4 4 9 6 6 9 7 7 8 5 5 11 10 10 18 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 12 5 4 6 6 3 7 7 2 10 10 8 13 13 9 14 14 9 15 15 8 16 16 11 17 17 18 19 19 106.6499 126.0017 127.3484 106.3736 105.7725 132.5277 121.6998 109.6522 130.438 119.9098 111.5518 121.0174 127.4309 116.9016 121.1979 121.9005 117.8018 119.8213 122.377 121.9094 119.6715 118.4191 121.7776 119.7956 118.4268 122.3595 115.7594 121.8811 123.201 122.8775 113.9214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 12 12 3 3 12 12 5 5 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 2 2 3 3 13 13 4 4 14 14 6 6 15 15 5 5 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 5 5 5 5 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 4 6 4 6 2 10 2 10 3 7 1 10 2 7 2 7 8 13 8 13 9 14 9 14 11 17 11 17 9 15 9 15 8 16 8 16 7 16 7 16 18 19 18 19 -0.0087 179.9901 -179.9765 0.0223 0.0088 179.9951 179.976 -0.0377 -0.0009 179.9981 -0.0048 -179.9901 0.0062 -179.9929 -179.9928 0.0081 179.9956 -0.0026 -0.0058 179.996 179.9957 -0.0048 -0.0054 179.9941 178.909 -1.1411 -1.107 178.8429 0.0011 -179.9995 179.9993 -0.0013 0.0009 -179.9993 -179.9986 0.0012 0.0014 -179.9985 -179.998 0.0021 179.9365 0.0151 -0.0103 -179.9318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3403 NPrTT= 17646 LenC2= 3234 LenP2D= 11729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01252 0.01445 0.01534 0.01615 0.01738 0.01780 0.01891 0.01978 0.02036 0.02070 0.02142 0.02148 0.02155 0.02187 0.02949 0.02949 0.11237 0.16000 0.16000 0.16000 0.16000 0.16004 0.16041 0.16052 0.21997 0.22058 0.22730 0.24384 0.24530 0.24874 0.26407 0.34583 0.34596 0.34852 0.34929 0.35017 0.35203 0.35481 0.35898 0.37099 0.38865 0.41315 0.41676 0.42235 0.43545 0.44319 0.46947 0.47764 0.48526 0.51818 0.60332 RFO step: Lambda=-6.90301166D-07. 1 2 3 0.00132388 0.00000135 0.00000000 0.00000077 0.00000041 0.00000041 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.64435 2.66788 1.92490 2.66044 2.55411 2.72356 2.66539 2.67455 2.75882 2.66702 2.06957 2.66310 2.06742 2.69750 2.07047 2.07012 2.57384 2.07727 2.06858 2.06936 1.88361 2.20706 2.19251 1.84037 1.82438 2.32047 2.13834 1.92868 2.26427 2.09024 1.94774 2.11859 2.21686 2.03637 2.13488 2.11193 2.05938 2.09769 2.12612 2.12180 2.08184 2.07954 2.12024 2.08635 2.07659 2.16056 2.02978 2.09285 2.11760 2.10047 2.06511 -0.00074 3.14101 -3.14082 0.00093 0.00144 -3.14099 3.14154 -0.00090 0.00098 -3.14099 -0.00147 3.14102 -0.00013 -3.14139 3.14133 0.00007 3.14141 -0.00015 0.00000 -3.14156 -3.14127 0.00026 -0.00009 3.14145 3.13785 -0.00397 -0.00472 3.13665 -0.00005 -3.14157 3.14151 -0.00001 0.00005 3.14156 -3.14149 0.00003 0.00002 -3.14149 3.14155 0.00003 3.14121 -0.00006 -0.00015 -3.14142 0.00009 -0.00002 -0.00006 -0.00011 0.00020 0.00014 -0.00005 0.00006 0.00005 0.00002 -0.00004 -0.00009 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00005 -0.00004 -0.00006 -0.00016 0.00004 0.00012 0.00001 0.00014 -0.00006 -0.00008 -0.00008 0.00009 -0.00001 0.00009 0.00014 -0.00023 0.00005 -0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00010 0.00000 0.00010 0.00000 0.00006 -0.00006 0.00003 0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00003 0.00001 -0.00004 -0.00003 0.00006 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 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 -0.00002 -0.00016 0.00013 -0.00008 0.00005 0.00004 -0.00005 0.00002 -0.00008 0.00008 0.00008 0.00001 0.00007 0.00011 0.00001 0.00003 -0.00001 0.00007 0.00008 0.00009 -0.00014 0.00015 -0.00001 0.00003 0.00017 -0.00011 -0.00006 -0.00016 -0.00001 0.00017 0.00009 -0.00021 0.00012 -0.00006 0.00001 0.00005 -0.00011 0.00009 0.00002 0.00009 -0.00007 -0.00002 -0.00004 -0.00003 0.00007 -0.00001 0.00009 -0.00009 -0.00006 -0.00009 0.00016 0.00006 0.00006 0.00002 0.00001 -0.00014 -0.00004 -0.00009 0.00000 -0.00010 -0.00008 0.00015 0.00004 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00017 -0.00017 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00023 0.00004 -0.00029 -0.00014 0.00037 0.00033 -0.00010 0.00006 0.00015 -0.00004 -0.00022 -0.00016 -0.00010 -0.00029 -0.00009 -0.00004 0.00001 -0.00020 -0.00025 -0.00028 -0.00035 -0.00005 0.00040 -0.00007 0.00025 -0.00007 -0.00018 -0.00009 0.00032 -0.00022 0.00027 0.00082 -0.00109 0.00025 -0.00010 -0.00014 0.00026 -0.00001 -0.00025 -0.00005 -0.00009 0.00014 -0.00005 -0.00011 0.00016 -0.00037 -0.00009 0.00045 -0.00016 0.00032 -0.00016 0.00156 0.00133 -0.00005 -0.00029 -0.00296 -0.00110 -0.00136 0.00050 -0.00195 -0.00146 0.00298 0.00099 0.00021 -0.00022 0.00041 -0.00002 0.00024 0.00017 -0.00003 -0.00010 -0.00048 -0.00034 0.00004 0.00019 0.00048 0.00073 0.00265 0.00290 0.00006 -0.00009 0.00013 -0.00002 -0.00002 0.00013 -0.00016 -0.00002 -0.00004 -0.00018 0.00011 -0.00003 0.00026 0.00010 0.00001 -0.00016 0.00022 -0.00012 -0.00016 -0.00022 0.00043 0.00037 -0.00015 0.00008 0.00008 0.00005 -0.00015 -0.00015 -0.00003 -0.00018 -0.00007 -0.00001 0.00000 -0.00012 -0.00016 -0.00020 -0.00050 0.00010 0.00039 -0.00003 0.00042 -0.00018 -0.00024 -0.00025 0.00030 -0.00005 0.00036 0.00061 -0.00098 0.00019 -0.00010 -0.00010 0.00015 0.00008 -0.00023 0.00004 -0.00016 0.00012 -0.00008 -0.00014 0.00023 -0.00037 0.00000 0.00037 -0.00022 0.00023 0.00000 0.00163 0.00138 -0.00003 -0.00027 -0.00310 -0.00114 -0.00146 0.00050 -0.00205 -0.00154 0.00313 0.00104 0.00023 -0.00022 0.00044 -0.00001 0.00024 0.00017 -0.00004 -0.00011 -0.00051 -0.00035 0.00004 0.00020 0.00031 0.00056 0.00259 0.00284 0.00006 -0.00009 0.00013 -0.00002 -0.00001 0.00014 -0.00018 -0.00002 -0.00004 -0.00019 0.00012 -0.00004 0.00025 0.00010 -0.00001 -0.00016 2.64457 2.66776 1.92474 2.66022 2.55454 2.72393 2.66523 2.67463 2.75889 2.66707 2.06942 2.66295 2.06739 2.69732 2.07039 2.07011 2.57383 2.07714 2.06841 2.06917 1.88312 2.20717 2.19290 1.84034 1.82479 2.32029 2.13810 1.92842 2.26458 2.09018 1.94810 2.11920 2.21588 2.03656 2.13478 2.11184 2.05953 2.09777 2.12588 2.12184 2.08169 2.07966 2.12016 2.08621 2.07682 2.16019 2.02978 2.09322 2.11738 2.10070 2.06510 0.00088 -3.14080 -3.14085 0.00065 -0.00165 3.14105 3.14008 -0.00040 -0.00107 3.14065 0.00166 -3.14113 0.00010 3.14158 -3.14142 0.00006 -3.14153 0.00003 -0.00004 3.14152 3.14140 -0.00009 -0.00005 -3.14154 3.13816 -0.00340 -0.00213 3.13949 0.00002 3.14153 -3.14154 -0.00003 0.00003 -3.14148 3.14152 0.00000 -0.00001 3.14150 -3.14152 -0.00001 3.14146 0.00004 -0.00016 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000059 0.005412 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000056e-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 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 10 10 11 11 3 5 12 4 5 4 6 7 10 8 13 9 14 9 15 16 11 17 18 19 1.3993 1.4118 1.0186 1.4078 1.3516 1.4412 1.4105 1.4153 1.4599 1.4113 1.0952 1.4093 1.094 1.4275 1.0956 1.0955 1.362 1.0992 1.0946 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 5 4 1 1 4 2 2 3 1 1 2 3 3 8 4 4 9 6 6 9 7 7 8 5 5 11 10 10 18 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 12 5 4 6 6 3 7 7 2 10 10 8 13 13 9 14 14 9 15 15 8 16 16 11 17 17 18 19 19 107.9231 126.4554 125.6215 105.4454 104.5291 132.9531 122.5177 110.505 129.7333 119.7617 111.5973 121.3861 127.0166 116.6756 122.3195 121.0049 117.9941 120.1885 121.8174 121.5702 119.2809 119.149 121.4807 119.5393 118.9799 123.7908 116.2977 119.9114 121.3297 120.3483 118.3221 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D42 D43 5 5 12 12 3 3 12 12 5 5 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 2 2 3 3 13 13 4 4 14 14 6 6 15 15 5 5 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 5 5 5 5 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 4 6 4 6 2 10 2 10 3 7 1 10 2 7 2 7 8 13 8 13 9 14 9 14 11 17 11 17 9 15 9 15 8 16 8 16 7 16 7 16 18 19 18 -0.0427 -180.0336 -179.9559 0.0531 0.0826 180.0344 179.9968 -0.0515 0.0561 180.0343 -0.0843 -180.0327 -0.0075 180.0118 -180.0153 0.004 -180.0104 -0.0084 0.0 180.002 180.0183 0.0151 -0.0052 -180.0084 179.7857 -0.2272 -0.2705 179.7166 -0.0026 180.0013 -180.0045 -0.0006 0.0027 -180.0018 180.0059 0.0015 0.0013 180.0057 -180.0026 0.0018 179.9779 -0.0037 -0.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,10,8,9,6,7,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s10;s1;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.296769 0.000000 1.406135 2.329263 0.000000 2.270172 1.408913 1.440574 0.000000 1.429380 1.347820 2.274228 2.207325 0.000000 2.573784 3.660859 1.405488 2.485657 3.665286 0.000000 3.605514 2.557657 2.465998 1.408149 3.590935 2.881373 0.000000 3.749538 4.178340 2.378544 2.789399 4.575999 1.385577 2.450243 0.000000 4.148166 3.752986 2.772395 2.391437 4.547681 2.452615 1.384652 1.419797 0.000000 2.515347 2.518305 3.665294 3.638368 1.460340 5.013504 4.987429 6.012117 6.002151 0.000000 3.743100 2.994690 4.719958 4.345624 2.449819 6.114920 5.547452 6.968184 6.730823 1.334971 0.000000 1.000980 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6.705537 2.973207 0.000000 4.426626 2.868631 3.465975 2.181107 4.118667 3.996293 1.094034 3.474269 2.192849 5.385303 5.737855 5.420919 5.091432 0.000000 4.711451 5.304600 3.401342 3.914497 5.645392 2.169067 3.454585 1.095643 2.182119 7.062132 8.100918 5.136062 2.511388 4.365783 0.000000 5.251973 4.704540 3.887340 3.418105 5.601043 3.455889 2.169850 2.180119 1.095459 7.043532 7.736079 6.041504 4.359260 2.526235 2.491879 0.000000 2.691158 3.447291 4.044440 4.353981 2.182112 5.261443 5.759191 6.443553 6.649693 1.099243 2.134619 2.560790 5.486917 6.287949 7.402437 7.715005 0.000000 4.649436 4.124759 5.752931 5.459139 3.484258 7.131474 6.677309 8.070858 7.877459 2.145640 1.094644 4.871326 7.599291 6.819504 9.127619 8.828743 2.479401 0.000000 4.143057 2.756446 4.867703 4.164240 2.740408 6.274918 5.178854 6.954051 6.495023 2.135745 1.095061 4.739618 6.971555 5.137310 8.046485 7.347263 3.109715 1.880105 0.000000 3.4741405 0.7046287 0.5858139 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= 124 124 124 124 124 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 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= 3403 NPrTT= 17646 LenC2= 3230 LenP2D= 11710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.02D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.456392770979 -456.468322734890 -0.011929963911 -456.584249031878 -0.115926296988 -456.613933689952 -0.029684658074 -456.632901526594 -0.018967836642 -456.635900334326 -0.002998807732 -456.636047067383 -0.000146733058 -456.636058511150 -0.000011443766 -456.636061098297 -0.000002587147 -456.636107898479 -0.000046800183 -456.636107980277 -0.000000081798 -456.636108000910 -0.000000020633 -456.636108036067 -0.000000035157 -456.636108040029 -0.000000003962 -456.636108040275 -0.000000000245 -456.636108040293 -0.000000000018 -456.636108040286 0.000000000007 -456.636108040 17 4.546304170848e+02 -2.141639100131e+03 6.903622169696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26848574e-01 1.32017765e+00 2.37110493e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.006347994 -0.030871510 -0.000141293 0.000978853 -0.003002896 0.000041302 0.005322102 0.000589566 -0.000014213 0.012176631 0.009992613 0.000047889 -0.008270444 0.010606274 -0.000047924 0.014329207 0.010012885 -0.000016557 0.014467852 -0.008720929 -0.000049025 -0.015811106 -0.006495164 0.000025607 -0.015938739 0.002315671 0.000027191 -0.022516831 0.013143087 -0.000255462 0.020186384 -0.021247484 0.000302867 0.005385102 0.015063715 0.000027366 -0.002472339 0.007163279 0.000012128 0.000060167 -0.003807247 0.000000205 -0.003557567 0.002018962 0.000006843 -0.003351493 -0.002752249 0.000005208 0.002996641 0.003362233 0.000056412 0.009534512 0.006093442 -0.000110740 -0.007170936 -0.003464246 0.000082196 0.030871510 0.009097503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.639636033116 -456.639655884116 -0.000019851000 -456.639649025664 0.000006858452 -456.639657691829 -0.000008666165 -456.639657908120 -0.000000216291 -456.639657922775 -0.000000014655 -456.639657924364 -0.000000001589 -456.639657924541 -0.000000000177 -456.639657924548 -0.000000000006 -456.639657924559 -0.000000000011 -456.639657925 10 4.543516076910e+02 -2.136852777404e+03 6.881229621642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -14.056248 -13.986872 -9.973545 -9.948305 -9.928553 -9.924217 -9.914273 -9.907918 -9.906084 -9.903916 -9.903252 -0.936971 -0.807582 -0.770799 -0.720976 -0.675780 -0.660229 -0.586260 -0.571312 -0.544419 -0.513293 -0.486573 -0.462292 -0.428713 -0.401517 -0.398279 -0.390972 -0.388581 -0.375371 -0.331513 -0.321892 -0.314367 -0.311903 -0.277960 -0.256009 -0.218459 -0.205911 -0.194870 -0.078967 -0.025767 -0.016003 0.046105 0.047780 0.090891 0.110080 0.114304 0.116907 0.132393 0.134919 0.150824 0.161487 0.180412 0.190989 0.200736 0.215660 0.223050 0.244722 0.251900 0.265074 0.265555 0.285085 0.285829 0.306594 0.319399 0.328104 0.333137 0.343933 0.358357 0.362680 0.372677 0.381672 0.381808 0.392844 0.402863 0.404649 0.413529 0.431452 0.439292 0.463926 0.474172 0.486393 0.492411 0.504831 0.541978 0.577420 0.582224 0.599543 0.619798 0.620437 0.633366 0.644234 0.669440 0.700954 0.740180 0.804847 0.825215 0.884531 0.900750 0.905687 0.919338 0.947064 0.975336 0.984823 1.022002 1.094065 1.124500 1.147948 1.152444 1.190995 1.209775 1.270086 1.325293 1.437231 1.460435 1.528132 22.287950 22.421601 22.529621 22.562695 22.572682 22.636352 22.665099 22.681769 22.769937 31.489747 31.578702 22.044344 22.046526 15.955677 15.954035 15.953238 15.955664 15.955607 15.956695 15.956411 15.954909 15.956653 1.790573 2.072180 1.540504 1.570712 1.660809 1.727315 1.558939 1.579423 1.573500 1.568766 1.240796 1.453316 1.291365 1.348848 1.134442 1.381693 1.291029 1.465647 1.246022 1.419473 1.399389 1.024940 1.370951 1.147715 1.915967 1.369099 1.342631 1.478333 1.481759 1.565147 1.319326 1.840972 1.270905 1.331431 1.863690 1.093050 1.200821 1.279067 1.316641 1.338477 1.757308 1.189062 1.599709 0.910968 1.579036 1.460618 1.239186 1.259504 1.429390 1.651118 1.286831 1.823707 1.338852 1.381694 1.337447 1.847193 1.926788 1.531602 1.885645 1.772381 1.491089 2.229502 1.510781 1.851625 2.198041 2.105252 2.116757 1.446574 2.408452 1.557792 2.318855 2.608255 1.674866 1.962531 1.929524 2.606220 1.720279 3.351866 2.352241 2.059675 2.217099 2.912061 2.361548 2.941549 2.797596 2.937413 2.765154 2.917048 2.915139 2.780800 2.839748 2.822529 2.886257 2.714188 2.662065 2.573317 2.737978 2.569046 2.599247 2.702428 2.805480 3.652091 3.117139 4.181392 57.408355 57.410045 57.406124 57.398227 57.404600 57.394010 57.396401 57.393105 57.381286 80.071441 80.068978 4.543516076910D+02 PT333.200S 2018-03-16T07:35:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.482294 -0.067256 0.258530 0.012388 0.207358 -0.359004 -0.340174 -0.211964 -0.228586 -0.195914 -0.537137 0.299012 0.237654 0.253804 0.227345 0.229480 0.225556 0.219451 0.251751 0.00000 -9.92422 -9.91427 -9.90792 -9.90608 -9.90392 -9.90325 -0.93697 -0.80758 -0.77080 -0.72098 -0.67578 -0.66023 -0.58626 -0.57131 -0.54442 -0.51329 -0.48657 -0.46229 -0.42871 -0.40152 -0.39828 -0.39097 -0.38858 -0.37537 -0.33151 -0.32189 -0.31437 -0.31190 -0.27796 -0.25601 -0.21846 -0.20591 -0.19487 -0.07897 -0.02577 -0.01600 0.04611 0.04778 0.09089 0.11008 0.11430 0.11691 0.13239 0.13492 0.15082 0.16149 0.18041 0.19099 0.20074 0.21566 0.22305 0.24472 0.25190 0.26507 0.26556 0.28509 0.28583 0.30659 0.31940 0.32810 0.33314 0.34393 0.35836 0.36268 0.37268 0.38167 0.38181 0.39284 0.40286 0.40465 0.41353 0.43145 0.43929 0.46393 0.47417 0.48639 0.49241 0.50483 0.54198 0.57742 0.58222 0.59954 0.61980 0.62044 0.63337 0.64423 0.66944 0.70095 0.74018 0.80485 0.82521 0.88453 0.90075 0.90569 0.91934 0.94706 0.97534 0.98482 1.02200 1.09407 1.12450 1.14795 1.15244 1.19099 1.20978 1.27009 1.32529 1.43723 1.46043 1.52813 22.28795 22.42160 22.52962 22.56269 22.57268 22.63635 22.66510 22.68177 22.76994 31.48975 31.57870 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 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 -14.05625 -13.98687 -9.97354 -9.94830 -9.92855 -9.92422 -9.91427 -9.90792 -9.90608 -9.90392 -9.90325 -0.93697 -0.80758 -0.77080 -0.72098 -0.67578 -0.66023 -0.58626 -0.57131 -0.54442 -0.51329 -0.48657 -0.46229 -0.42871 -0.40152 -0.39828 -0.39097 -0.38858 -0.37537 -0.33151 -0.32189 -0.31437 -0.31190 -0.27796 -0.25601 -0.21846 -0.20591 -0.19487 -0.07897 -0.02577 -0.01600 0.04611 0.04778 0.09089 0.11008 0.11430 0.11691 0.13239 0.13492 0.15082 0.16149 0.18041 0.19099 0.20074 0.21566 0.22305 0.24472 0.25190 0.26507 0.26556 0.28509 0.28583 0.30659 0.31940 0.32810 0.33314 0.34393 0.35836 0.36268 0.37268 0.38167 0.38181 0.39284 0.40286 0.40465 0.41353 0.43145 0.43929 0.46393 0.47417 0.48639 0.49241 0.50483 0.54198 0.57742 0.58222 0.59954 0.61980 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0.00414 0.48231 -0.31261 0.84498 -0.78162 -0.00334 -0.22641 -0.00496 0.05928 -1.20588 -2.37595 -0.00972 0.77077 0.30543 -0.78878 0.07123 -0.28050 0.00575 0.14188 0.11275 -0.78675 -0.01460 0.53098 -0.66932 -0.21510 -0.38368 -0.29536 0.14637 0.17545 -0.45674 0.18778 -0.09681 -0.24421 0.32379 -0.09517 1.20438 -2.57450 -0.84340 -2.46302 -0.95863 -0.49457 -0.39131 -0.03310 -0.05601 -0.03008 -0.04679 -0.00845 -0.00092 -0.03459 0.08857 0.00108 0.06056 -0.00584 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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|19 H 1S|2S 1.15915 0.83107 0.82764 0.74621 0.97640 0.99335 1.14784 0.13436 0.18580 0.47212 1.15980 0.83025 0.88775 0.76894 0.93300 1.08713 0.88850 -0.01447 0.22860 0.29622 1.17433 0.81400 0.76225 0.30261 0.85784 0.90902 0.82864 -0.10982 -0.01799 0.20959 1.17435 0.81395 0.76376 0.39626 0.87680 0.90245 0.81801 -0.05930 0.07200 0.22797 1.17443 0.81410 0.77990 0.28911 0.91239 0.81449 0.82156 -0.10508 0.09595 0.20193 1.17433 0.81417 0.74592 0.53106 0.89653 0.93730 0.79667 0.02537 0.17659 0.25833 1.17438 0.81409 0.75233 0.55256 0.90942 0.94600 0.75945 0.00773 0.18448 0.23725 1.17442 0.81418 0.75513 0.52496 0.92880 0.90856 0.76168 0.10890 -0.01637 0.25249 1.17441 0.81418 0.75367 0.52321 0.92688 0.91074 0.76749 0.09276 0.00923 0.25775 1.17440 0.81414 0.75732 0.48473 0.89624 0.94208 0.77628 0.03570 0.05917 0.26106 1.17446 0.81422 0.76052 0.61015 0.93777 0.94708 0.71220 0.17000 0.15501 0.24699 0.49077 0.20445 0.51435 0.25303 0.51290 0.23737 0.51575 0.26012 0.51572 0.25849 0.51537 0.26582 0.51253 0.27163 0.50741 0.24260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.473951 -0.065723 0.269538 0.013751 0.201233 -0.356281 -0.337686 -0.212746 -0.230330 -0.201109 -0.528399 0.304782 0.232619 0.249737 0.224132 0.225791 0.218809 0.215838 0.249995 0.00000 1.32169794e-01 1.35162402e+00 -1.21110034e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3359 3.4355 -0.0031 3.4519 -53.3973 -54.7535 -69.8956 4.5757 -0.0066 -0.0413 5.9514 4.5953 -10.5468 4.5757 -0.0066 -0.0413 5.5678 12.5225 -0.2132 -3.5316 1.8213 -0.0273 -1.5622 -1.6207 -0.0727 -0.0574 -1760.2240 -386.9310 -76.6123 -0.8557 -0.0504 22.4098 0.1776 -0.0621 0.4449 -373.1150 -405.0073 -99.4268 -0.2349 -0.0391 0.5482 0 -456.6396579 3.949E-9 9.236E-5 4.4247566,3.4165236,-7.8412802,3.4019164,-0.0048827,-0.0307291 C01 [X(C9H8N2)] 0.1321698 1.351624 -0.0012111 @ 0.000166213 0.000260059 0.000089220 -0.000074723 -0.000147709 0.000164866 0.000025805 0.000045177 -0.000024636 0.000078646 -0.000246070 -0.000056696 -0.000163580 0.000285015 -0.000165873 0.000020007 -0.000011569 -0.000003137 -0.000129566 0.000064647 -0.000012173 -0.000013850 -0.000035256 -0.000003707 0.000030103 -0.000012602 -0.000000313 0.000220672 -0.000012634 -0.000013578 -0.000139322 -0.000051701 -0.000018958 -0.000053135 -0.000052496 0.000005695 0.000023366 -0.000041562 0.000000644 -0.000018336 0.000000214 0.000001095 0.000028974 0.000001485 0.000002306 0.000013456 -0.000019336 0.000004238 -0.000056914 -0.000029727 0.000025881 -0.000033356 -0.000035007 0.000004332 0.000075540 0.000039072 0.000000795 136.1097 AuxInfo=1/0/N:11,10,8,9,6,7,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s10;s1;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000271078 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s10;s1;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17902.inp" -scrdir="/scratch/" chk=000271078-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 000271078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000284 0.000092 0.011151 0.002836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.7385766057 126 296 126 38 38 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 0 136.1097 AuxInfo=1/0/N:11,10,8,9,6,7,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s10;s1;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.285736 0.000000 1.399330 2.341096 0.000000 2.246603 1.407846 1.441247 0.000000 1.411783 1.351577 2.273141 2.195975 0.000000 2.576294 3.679691 1.410463 2.500425 3.668086 0.000000 3.591273 2.555866 2.470911 1.415310 3.586072 2.902274 0.000000 3.769346 4.209493 2.401788 2.819190 4.597822 1.411327 2.474800 0.000000 4.158070 3.778339 2.792220 2.421049 4.566131 2.477689 1.409252 1.427457 0.000000 2.504251 2.516737 3.663170 3.626603 1.459905 5.013716 4.981441 6.033280 6.020226 0.000000 3.765694 3.031581 4.759430 4.377675 2.489611 6.157690 5.582916 7.032198 6.792173 1.362015 0.000000 1.018615 3.257101 2.165551 3.240753 2.169296 2.973319 4.540361 4.324286 4.949036 2.796829 4.153485 0.000000 2.951138 4.540728 2.200117 3.501433 4.257982 1.095169 3.997402 2.187143 3.472341 5.453654 6.705537 2.973207 0.000000 4.426626 2.868631 3.465975 2.181107 4.118666 3.996294 1.094034 3.474270 2.192849 5.385302 5.737854 5.420920 5.091432 0.000000 4.711450 5.304600 3.401342 3.914496 5.645392 2.169067 3.454585 1.095643 2.182119 7.062132 8.100918 5.136062 2.511388 4.365783 0.000000 5.251972 4.704540 3.887340 3.418104 5.601042 3.455889 2.169850 2.180119 1.095459 7.043532 7.736078 6.041504 4.359260 2.526235 2.491879 0.000000 2.691159 3.447291 4.044440 4.353982 2.182113 5.261443 5.759190 6.443553 6.649692 1.099243 2.134618 2.560790 5.486918 6.287949 7.402436 7.715004 0.000000 4.649436 4.124759 5.752931 5.459139 3.484259 7.131474 6.677309 8.070858 7.877459 2.145640 1.094644 4.871326 7.599291 6.819504 9.127619 8.828743 2.479401 0.000000 4.143057 2.756446 4.867703 4.164240 2.740408 6.274918 5.178854 6.954051 6.495023 2.135744 1.095060 4.739618 6.971555 5.137310 8.046485 7.347263 3.109714 1.880105 0.000000 C9H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,10,8,9,6,7,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s10;s1;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.4741410 0.7046288 0.5858140 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= 3403 NPrTT= 17646 LenC2= 3230 LenP2D= 11710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.02D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.471226154323 -456.480510764383 -0.009284610061 -456.587980630196 -0.107469865813 -456.616241661495 -0.028261031299 -456.636627829166 -0.020386167672 -456.639438937308 -0.002811108141 -456.639597170939 -0.000158233632 -456.639611384103 -0.000014213164 -456.639614954160 -0.000003570056 -456.639657850623 -0.000042896464 -456.639657920778 -0.000000070155 -456.639657961221 -0.000000040443 -456.639657995783 -0.000000034561 -456.639657999955 -0.000000004172 -456.639658000202 -0.000000000247 -456.639658000215 -0.000000000013 -456.639658000229 -0.000000000015 -456.639658000 17 4.543516106025e+02 -2.136852833315e+03 6.881229881066e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33063462. 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= 8001 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= 5.57D-15 1.67D-09 XBig12= 6.50D+02 2.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 8.53D+01 2.10D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 7.06D-01 1.27D-01. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 2.46D-04 2.14D-03. 45 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 1.78D-08 2.64D-05. 8 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 1.15D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 4.70D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.538 -5.686 108.353 0.020 -0.021 43.368 411.260 -17.739 243.591 0.074 -0.037 63.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.800S 2018-03-16T07:38:15.000+01:00 -14.05625 -13.98687 -9.97354 -9.94830 -9.92855 -9.92422 -9.91427 -9.90792 -9.90608 -9.90392 -9.90325 -0.93697 -0.80758 -0.77080 -0.72098 -0.67578 -0.66023 -0.58626 -0.57131 -0.54442 -0.51329 -0.48657 -0.46229 -0.42871 -0.40152 -0.39828 -0.39097 -0.38858 -0.37537 -0.33151 -0.32189 -0.31437 -0.31190 -0.27796 -0.25601 -0.21846 -0.20591 -0.19487 -0.07897 -0.02577 -0.01600 0.04611 0.04778 0.09089 0.11008 0.11430 0.11691 0.13239 0.13492 0.15082 0.16149 0.18041 0.19099 0.20074 0.21566 0.22305 0.24472 0.25190 0.26508 0.26556 0.28509 0.28583 0.30659 0.31940 0.32810 0.33314 0.34393 0.35836 0.36268 0.37268 0.38167 0.38181 0.39284 0.40286 0.40465 0.41353 0.43145 0.43929 0.46393 0.47417 0.48639 0.49241 0.50483 0.54198 0.57742 0.58222 0.59954 0.61980 0.62044 0.63337 0.64423 0.66944 0.70095 0.74018 0.80485 0.82522 0.88453 0.90075 0.90569 0.91934 0.94706 0.97534 0.98482 1.02200 1.09406 1.12450 1.14795 1.15244 1.19099 1.20978 1.27009 1.32529 1.43723 1.46043 1.52813 22.28795 22.42160 22.52962 22.56269 22.57268 22.63635 22.66510 22.68177 22.76994 31.48975 31.57870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.473953 -0.065723 0.269537 0.013754 0.201232 -0.356281 -0.337685 -0.212746 -0.230330 -0.201108 -0.528398 0.304782 0.232619 0.249736 0.224132 0.225791 0.218809 0.215838 0.249995 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.169171 -0.065723 0.269537 0.013754 0.201232 -0.123662 -0.087948 0.011386 -0.004539 0.017701 -0.062565 0.00000 1.34922647e-01 1.35135176e+00 1.60397480e-03 2.03537914e+02 -5.68578649e+00 1.08352679e+02 1.96736615e-02 -2.05990614e-02 4.33680909e+01 -12.1487 -0.0007 -0.0006 0.0006 4.7878 9.3113 80.9307 155.0809 159.8639 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 80.9289 155.0802 159.8639 253.5640 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1.1423 0.8993 1.3740 2.5051 2.1965 2.5913 1.4744 2.3670 2.9485 1.7150 3.8839 4.5393 5.5377 9.7637 11.6494 8.1485 6.0794 6.1500 6.2652 6.3455 6.4393 6.5170 6.8395 8.2219 2.6340 2.1183 0.6130 5.8650 0.0416 1.5684 9.1290 0.5264 6.8331 0.2614 17.3625 87.3460 1.3737 0.6634 40.7394 73.8648 20.4104 2.3757 0.0481 1.4431 4.2512 1.7208 56.5640 0.2654 40.6855 4.7799 25.0769 3.0157 0.8237 12.2151 4.5511 35.2310 9.5350 6.1173 47.4874 11.7496 20.8000 6.1910 2.8635 16.6201 2.6284 1.6631 7.9256 14.5593 8.8779 0.0744 12.9220 26.6934 20.4925 11.8334 38.5966 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.34 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 -0.30 0.00 0.00 -0.14 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 -0.59 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.08 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