Gaussian 09 GINC-KIMIK2024 CBGUSER 000249773 EM64L-G09RevD.01 3-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 150.1164 0 1 AuxInfo=1/0/N:11,12,6,10,9,8,7,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s1;s7;s8s9;s6;s7;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-625.inp" -scrdir="/scratch/" chk=000249773.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 000249773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 4 5 8 3 4 5 6 7 11 13 14 9 12 10 15 10 16 17 18 19 20 21 22 23 1.4149 1.4355 1.4041 1.3364 1.3677 1.3713 1.4842 1.4418 1.527 1.1169 1.1107 1.3697 1.4856 1.366 1.0902 1.4374 1.0895 1.0907 1.0952 1.0964 1.0995 1.0964 1.104 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 5 3 2 1 1 2 1 1 3 4 4 4 11 11 13 5 5 9 1 1 10 7 7 10 8 8 9 6 6 6 18 18 19 7 7 7 21 21 22 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 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 5 8 8 4 5 2 6 6 3 7 7 11 13 14 13 14 14 9 12 12 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.2525 133.1923 121.5553 110.7058 108.9411 107.4313 125.3631 127.2051 107.6693 119.0954 133.2353 111.7651 108.5709 110.3322 109.6788 110.6932 105.5915 117.9953 117.8513 124.1534 118.0953 117.2906 124.6141 121.5365 120.787 117.6765 121.7222 120.2467 118.0312 112.2628 111.0882 111.0661 107.7811 107.137 107.2697 113.3152 110.9913 110.9871 107.8045 107.8026 105.5716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 8 8 4 4 8 8 4 4 5 5 4 3 3 2 2 1 1 1 2 2 2 1 1 3 3 4 4 4 13 13 13 14 14 14 5 5 12 12 5 5 5 9 9 9 1 1 15 15 7 7 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 3 4 4 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 2 6 2 6 3 7 3 7 10 15 10 15 5 1 6 1 7 11 13 14 11 13 14 9 12 9 12 18 19 20 18 19 20 18 19 20 10 16 10 16 21 22 23 21 22 23 9 17 9 17 8 17 8 17 0.045 -179.705 -179.9475 0.3025 -0.0689 179.9961 179.9247 -0.0103 179.9901 0.0437 -0.0014 -179.9478 -0.0404 -0.0047 179.7394 0.0682 179.9902 73.99 -164.9019 -49.6324 -105.7106 15.3976 130.667 -0.0076 179.9941 -179.9226 0.0791 -61.3901 177.8439 58.5358 178.1466 57.3806 -61.9275 62.0284 -58.7376 -178.0457 0.0366 -179.9799 -179.9652 0.0182 179.9547 58.4889 -58.585 -0.0435 -121.5093 121.4168 0.0307 -179.9683 179.9728 -0.0262 -0.0502 179.9488 179.9659 -0.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4250 LenP2D= 15034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00956 0.00975 0.01361 0.01458 0.01555 0.01566 0.01624 0.01879 0.01926 0.02066 0.02157 0.02279 0.04137 0.05075 0.05470 0.05507 0.05662 0.07274 0.07489 0.09728 0.12990 0.15296 0.15873 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16231 0.18951 0.22029 0.22143 0.23597 0.24794 0.24993 0.25179 0.27697 0.30271 0.30842 0.31962 0.32543 0.33247 0.33249 0.33592 0.33795 0.34057 0.34112 0.34155 0.34467 0.34755 0.34797 0.34882 0.36617 0.39170 0.40565 0.41361 0.43338 0.48251 0.49708 0.49872 0.50788 RFO step: Lambda=-9.71739451D-06. 1 2 3 0.00134910 0.00000190 0.00000000 0.00000252 0.00000220 0.00000220 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64577 2.69574 2.63186 2.67418 2.56817 2.58118 2.83181 2.70858 2.93748 2.08481 2.09507 2.64220 2.85343 2.61646 2.06273 2.72270 2.06910 2.06577 2.08900 2.08727 2.08508 2.08383 2.08814 2.08813 1.84239 2.31089 2.12982 1.90510 1.86019 1.90445 2.18110 2.19738 1.91265 2.09542 2.27510 1.98041 1.86229 1.92396 1.91044 1.91494 1.86779 2.04456 2.07439 2.16423 2.06474 2.05282 2.16562 2.12090 2.08174 2.08054 2.11091 2.07241 2.09986 1.95403 1.92420 1.92584 1.88392 1.88307 1.89092 1.94038 1.93063 1.93043 1.90302 1.90317 1.85393 -0.00155 -3.11994 -3.12897 0.03583 0.00077 -3.13527 3.13002 -0.00602 3.12895 -0.00916 0.00347 -3.13464 -0.00125 0.00177 3.11988 0.00026 3.13555 1.28639 -2.89144 -0.86924 -1.82813 0.27722 2.29943 0.00360 -3.14005 -3.13113 0.00841 -1.05723 3.12841 1.04036 -3.13518 1.05046 -1.03759 1.10332 -0.99423 -3.08228 0.00100 3.14093 -3.13842 0.00151 -3.13944 1.02676 -1.02241 -0.00005 -2.11704 2.11698 0.00126 -3.14044 3.13912 -0.00258 -0.00355 3.13815 3.13970 -0.00178 0.00081 -0.00031 0.00028 -0.00044 -0.00038 -0.00012 -0.00032 0.00044 -0.00032 0.00003 0.00000 -0.00070 -0.00041 -0.00046 0.00001 0.00029 -0.00002 0.00002 -0.00004 -0.00001 0.00006 -0.00001 0.00009 0.00009 -0.00036 0.00027 0.00009 -0.00067 0.00082 0.00047 -0.00038 -0.00010 -0.00027 -0.00023 0.00050 -0.00013 0.00004 -0.00002 0.00007 0.00013 -0.00008 0.00013 -0.00032 0.00018 -0.00001 -0.00012 0.00013 0.00004 0.00016 -0.00020 -0.00003 0.00020 -0.00018 0.00003 0.00017 0.00003 -0.00007 -0.00005 -0.00012 0.00017 0.00013 0.00013 -0.00015 -0.00015 -0.00014 0.00011 0.00005 0.00007 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00017 -0.00017 -0.00012 -0.00010 -0.00007 0.00004 0.00008 -0.00001 -0.00003 0.00000 -0.00009 0.00000 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00030 -0.00015 -0.00017 -0.00195 0.00055 0.00046 -0.00008 -0.00046 0.00000 -0.00019 0.00002 0.00040 0.00018 0.00026 0.00005 0.00015 0.00012 0.00005 0.00029 0.00020 0.00021 0.00023 0.00007 0.00008 0.00002 0.00001 -0.00003 -0.00031 0.00083 0.00007 -0.00026 0.00019 -0.00065 0.00030 0.00035 0.00047 -0.00030 -0.00022 0.00004 -0.00002 0.00001 -0.00011 -0.00014 0.00025 0.00000 -0.00024 0.00024 -0.00008 0.00010 -0.00002 -0.00008 0.00014 -0.00006 -0.00004 -0.00006 -0.00010 -0.00001 0.00012 0.00011 -0.00022 -0.00002 -0.00001 0.00010 0.00009 0.00008 0.00104 0.00062 0.00077 0.00035 -0.00019 -0.00027 0.00004 -0.00004 0.00037 0.00036 0.00007 0.00005 0.00134 -0.00150 -0.00108 -0.00068 -0.00059 0.00044 0.00057 0.00030 -0.00004 0.00008 -0.00019 -0.00006 0.00004 -0.00016 -0.00006 -0.00041 -0.00033 -0.00036 -0.00036 -0.00027 -0.00031 -0.00038 -0.00029 -0.00033 0.00013 0.00017 0.00003 0.00007 -0.00015 -0.00012 -0.00020 -0.00005 -0.00002 -0.00010 0.00000 -0.00013 0.00002 -0.00012 -0.00010 0.00004 -0.00015 -0.00001 0.00232 -0.00008 0.00102 0.00064 -0.00120 -0.00079 -0.00083 0.00174 -0.00110 0.00043 0.00002 -0.00202 -0.00144 -0.00134 -0.00005 0.00050 -0.00025 -0.00001 -0.00058 -0.00033 -0.00016 -0.00038 0.00016 0.00015 -0.00099 0.00070 0.00030 -0.00169 0.00173 0.00130 -0.00097 -0.00030 -0.00035 -0.00119 0.00155 -0.00125 0.00062 0.00004 0.00060 0.00101 -0.00102 0.00065 -0.00109 0.00043 0.00002 -0.00046 0.00044 0.00020 0.00104 -0.00124 0.00003 0.00114 -0.00117 0.00035 0.00137 0.00027 -0.00023 -0.00074 -0.00113 0.00158 0.00089 0.00088 -0.00122 -0.00117 -0.00114 0.00084 -0.00054 -0.00004 -0.00142 0.00038 -0.00040 0.00114 0.00037 0.00061 0.00048 -0.00038 -0.00050 0.00192 -0.00172 -0.00033 -0.00139 -0.00052 0.00027 0.00068 -0.00016 -0.00136 -0.00095 -0.00179 -0.00009 0.00016 -0.00104 -0.00078 -0.00046 -0.00134 -0.00098 -0.00086 -0.00173 -0.00138 -0.00055 -0.00143 -0.00107 -0.00015 -0.00003 -0.00042 -0.00030 0.00033 0.00020 0.00051 0.00061 0.00047 0.00079 0.00013 0.00009 0.00026 0.00022 0.00014 0.00018 0.00002 0.00006 0.00202 -0.00023 0.00086 -0.00131 -0.00064 -0.00033 -0.00091 0.00128 -0.00110 0.00024 0.00004 -0.00162 -0.00126 -0.00108 0.00000 0.00065 -0.00013 0.00004 -0.00028 -0.00013 0.00005 -0.00015 0.00023 0.00022 -0.00096 0.00071 0.00027 -0.00199 0.00256 0.00139 -0.00123 -0.00012 -0.00099 -0.00090 0.00190 -0.00078 0.00032 -0.00019 0.00063 0.00098 -0.00101 0.00054 -0.00123 0.00069 0.00002 -0.00070 0.00068 0.00012 0.00114 -0.00126 -0.00005 0.00128 -0.00123 0.00031 0.00131 0.00017 -0.00024 -0.00062 -0.00102 0.00136 0.00087 0.00087 -0.00111 -0.00108 -0.00106 0.00188 0.00008 0.00074 -0.00107 0.00018 -0.00067 0.00119 0.00033 0.00098 0.00084 -0.00031 -0.00045 0.00327 -0.00321 -0.00141 -0.00207 -0.00111 0.00071 0.00125 0.00013 -0.00140 -0.00087 -0.00198 -0.00015 0.00020 -0.00120 -0.00084 -0.00088 -0.00167 -0.00134 -0.00122 -0.00201 -0.00168 -0.00094 -0.00173 -0.00140 -0.00003 0.00014 -0.00040 -0.00023 0.00018 0.00008 0.00032 0.00055 0.00046 0.00070 0.00013 -0.00005 0.00027 0.00010 0.00004 0.00022 -0.00013 0.00004 2.64779 2.69551 2.63271 2.67287 2.56753 2.58085 2.83090 2.70986 2.93638 2.08504 2.09511 2.64058 2.85218 2.61538 2.06273 2.72335 2.06897 2.06580 2.08872 2.08713 2.08513 2.08368 2.08837 2.08836 1.84143 2.31160 2.13009 1.90311 1.86275 1.90583 2.17987 2.19726 1.91165 2.09453 2.27700 1.97963 1.86261 1.92377 1.91108 1.91592 1.86678 2.04510 2.07317 2.16492 2.06476 2.05212 2.16630 2.12102 2.08289 2.07928 2.11086 2.07369 2.09863 1.95434 1.92551 1.92602 1.88368 1.88245 1.88990 1.94174 1.93150 1.93130 1.90191 1.90208 1.85287 0.00032 -3.11986 -3.12823 0.03477 0.00096 -3.13594 3.13120 -0.00569 3.12993 -0.00831 0.00316 -3.13509 0.00202 -0.00145 3.11847 -0.00181 3.13444 1.28710 -2.89019 -0.86910 -1.82953 0.27636 2.29745 0.00345 -3.13985 -3.13233 0.00756 -1.05811 3.12674 1.03902 -3.13640 1.04845 -1.03927 1.10238 -0.99595 -3.08368 0.00097 3.14108 -3.13882 0.00128 -3.13926 1.02684 -1.02209 0.00050 -2.11658 2.11767 0.00138 -3.14049 3.13939 -0.00248 -0.00350 3.13837 3.13957 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000824 0.000212 0.005551 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.565550e-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 R21 R22 R23 R24 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 4 5 8 3 4 5 6 7 11 13 14 9 12 10 15 10 16 17 18 19 20 21 22 23 1.4001 1.4265 1.3927 1.4151 1.359 1.3659 1.4985 1.4333 1.5544 1.1032 1.1087 1.3982 1.51 1.3846 1.0916 1.4408 1.0949 1.0932 1.1055 1.1045 1.1034 1.1027 1.105 1.105 -DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-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 = 0.0001|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 5 3 2 1 1 2 1 1 3 4 4 4 11 11 13 5 5 9 1 1 10 7 7 10 8 8 9 6 6 6 18 18 19 7 7 7 21 21 22 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 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 5 8 8 4 5 2 6 6 3 7 7 11 13 14 13 14 14 9 12 12 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.5613 132.4041 122.0297 109.1542 106.581 109.1168 124.968 125.9004 109.5866 120.0589 130.3535 113.4694 106.7011 110.2345 109.4603 109.718 107.0166 117.1448 118.854 124.0011 118.3007 117.6178 124.0812 121.5184 119.2751 119.2064 120.9465 118.7405 120.313 111.9577 110.2484 110.3428 107.9408 107.892 108.3418 111.1755 110.6169 110.6052 109.0352 109.0434 106.2225 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 5 8 8 4 4 8 8 4 4 5 5 4 3 3 2 2 1 1 1 2 2 2 1 1 3 3 4 4 4 13 13 13 14 14 14 5 5 12 12 5 5 5 9 9 9 1 1 15 15 7 7 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 3 4 4 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 2 6 2 6 3 7 3 7 10 15 10 15 5 1 6 1 7 11 13 14 11 13 14 9 12 9 12 18 19 20 18 19 20 18 19 20 10 16 10 16 21 22 23 21 22 23 9 17 9 17 8 17 8 -0.0891 -178.7594 -179.2767 2.053 0.0444 -179.6375 179.3369 -0.3451 179.2756 -0.5247 0.1986 -179.6016 -0.0716 0.1012 178.7561 0.0149 179.6536 73.7046 -165.6673 -49.8036 -104.7444 15.8838 131.7475 0.2061 -179.9116 -179.4006 0.4817 -60.5748 179.2447 59.6084 -179.6325 60.1869 -59.4494 63.2155 -56.9651 -176.6014 0.0572 179.9621 -179.8185 0.0865 -179.8767 58.8288 -58.5798 -0.003 -121.2976 121.2939 0.0721 -179.934 179.8583 -0.1477 -0.2032 179.803 179.8918 -DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,9,8,7,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s1;s7;s8s9;s6;s7;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243204 0.000000 2.266291 1.336381 0.000000 1.414857 1.367749 2.224677 0.000000 1.435473 2.203668 1.371322 2.265170 0.000000 2.575931 2.555117 3.662055 1.484213 3.710236 0.000000 2.480354 3.627112 2.582246 3.630969 1.441794 5.005887 0.000000 1.404149 3.630764 3.599426 2.587083 2.478275 3.240307 2.872086 0.000000 2.783137 4.554903 3.744712 4.166898 2.410191 5.323280 1.369750 2.448873 0.000000 2.375788 4.554063 4.141624 3.754709 2.798747 4.586018 2.449866 1.366046 1.437377 0.000000 3.266875 3.509151 4.510006 2.493037 4.438012 1.526965 5.610981 3.627581 5.778126 4.919292 0.000000 3.824196 4.379341 3.091212 4.761706 2.507399 6.217384 1.485588 4.356737 2.523489 3.841858 6.859310 0.000000 3.446755 2.682608 3.970889 2.122784 4.354815 1.116889 5.741149 4.284462 6.225051 5.605073 2.174321 6.814701 0.000000 2.844285 3.320355 4.288307 2.140563 4.115571 1.110661 5.273100 3.142273 5.388863 4.477540 2.182604 6.573566 1.774215 0.000000 2.136322 4.138520 4.400279 2.873082 3.443149 2.991334 3.961186 1.090184 3.465172 2.178646 3.194401 5.444946 4.082176 2.664877 0.000000 3.871002 5.598479 4.693193 5.256204 3.414930 6.398795 2.142655 3.407056 1.089512 2.169764 6.804120 2.776982 7.311389 6.422242 4.338962 0.000000 3.375749 5.596661 5.231681 4.695160 3.888654 5.334365 3.412797 2.134628 2.174649 1.090668 5.531220 4.696502 6.396356 5.086942 2.535115 2.455995 0.000000 3.072150 3.950724 4.701444 2.792956 4.319160 2.190497 5.280906 3.051278 5.222389 4.238520 1.095214 6.612349 3.104383 2.562854 2.525773 6.180132 4.721279 0.000000 4.268399 4.438151 5.528262 3.445902 5.491487 2.176777 6.664208 4.495225 6.764508 5.798790 1.096370 7.935153 2.504262 2.525270 3.870134 7.775474 6.302551 1.770566 0.000000 3.612963 3.406824 4.387227 2.754926 4.521468 2.178847 5.723020 4.198846 6.058696 5.396331 1.099474 6.826160 2.534794 3.101694 3.978515 7.077461 6.092711 1.765776 1.768214 0.000000 4.644946 5.441971 4.174317 5.717204 3.453962 7.138373 2.167542 4.920936 2.691489 4.124836 7.720665 1.096356 7.802817 7.420116 6.002865 2.489954 4.785874 7.365193 8.790748 7.725276 0.000000 4.156833 4.351418 3.059699 4.911234 2.800015 6.372002 2.144929 4.848692 3.254410 4.477651 6.876640 1.103965 6.904897 6.895990 5.909595 3.554238 5.366443 6.681084 7.970233 6.667172 1.777893 0.000000 4.157175 4.352171 3.060092 4.911972 2.800625 6.374379 2.144883 4.848495 3.253875 4.476967 7.219675 1.103973 6.836392 6.693682 5.909160 3.553515 5.365352 7.107950 8.268695 7.213669 1.777879 1.758358 0.000000 1.7735778 0.7412046 0.5493435 -9.96249 -9.93944 -9.92903 -9.92124 -9.91976 -9.89513 -9.89469 -0.99047 -0.87957 -0.78520 -0.73910 -0.72690 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22.66484 22.74399 31.42615 31.51205 31.59156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08521 -14.01240 -14.00640 -9.96688 -9.96447 -9.96249 -9.93944 -9.92903 -9.92124 -9.91976 -9.89513 -9.89469 -0.99047 -0.87957 -0.78520 -0.73910 -0.72690 -0.68730 -0.64992 -0.59699 -0.58856 -0.57816 -0.53330 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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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15926 0.83093 0.83774 0.72186 1.00597 0.99996 1.07068 0.10986 0.12461 0.40914 1.15998 0.83002 0.90715 0.80309 0.93557 1.06096 0.86075 0.06139 0.21524 0.27710 1.15994 0.83003 0.90443 0.78452 0.88405 1.08835 0.89560 -0.00539 0.25712 0.28833 1.17440 0.81407 0.77562 0.27863 0.86425 0.82623 0.86022 -0.11190 0.06349 0.22502 1.17441 0.81384 0.77437 0.34766 0.88631 0.81328 0.86164 -0.05070 0.13956 0.22432 1.17420 0.81427 0.72053 0.66170 0.87003 0.93266 0.89608 0.13477 0.18052 0.10098 1.17437 0.81393 0.76131 0.36650 0.89644 0.94263 0.75954 -0.10295 -0.16418 0.18574 1.17433 0.81423 0.75834 0.46673 0.97181 0.81002 0.82683 0.08861 0.07133 0.23126 1.17434 0.81407 0.75011 0.53677 0.93066 0.91918 0.78542 0.17590 0.02833 0.25224 1.17434 0.81414 0.75216 0.51666 0.91036 0.94786 0.77579 -0.06211 0.14226 0.23788 1.17422 0.81437 0.72735 0.67818 0.92079 0.92292 0.87736 0.20790 0.22359 0.13913 1.17414 0.81431 0.72402 0.73335 0.89906 0.91680 0.93814 0.17729 0.17746 0.23809 0.50263 0.24357 0.50988 0.27767 0.51363 0.23290 0.51687 0.23272 0.51434 0.25532 0.51670 0.26583 0.51396 0.25681 0.51082 0.24428 0.51270 0.26887 0.50503 0.24515 0.50501 0.24496 0.5817 5.4517 -0.2330 5.4876 -58.4249 -77.1210 -72.8694 -3.9560 -1.2267 1.3342 11.0469 -7.6493 -3.3976 -3.9560 -1.2267 1.3342 11.3550 40.2845 3.4451 15.1262 4.6159 -0.2224 -2.1141 -6.8332 -1.2666 -2.4264 -1756.3193 -798.6038 -153.9323 24.1171 -12.7632 23.8301 24.9010 6.3470 22.1163 -436.8481 -351.0419 -161.5322 6.1347 -0.1915 2.1161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,9,8,7,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s1;s7;s8s9;s6;s7;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247983 0.000000 2.281895 1.415115 0.000000 1.400082 1.359017 2.260863 0.000000 1.426523 2.229670 1.365901 2.250955 0.000000 2.571130 2.545757 3.715643 1.498531 3.707958 0.000000 2.477432 3.643285 2.540750 3.613192 1.433318 5.000233 0.000000 1.392719 3.619369 3.601271 2.555342 2.466174 3.204582 2.883730 0.000000 2.785781 4.583467 3.735959 4.156858 2.416195 5.315774 1.398190 2.458574 0.000000 2.384351 4.575347 4.150646 3.746357 2.805733 4.572797 2.477309 1.384570 1.440790 0.000000 3.310268 3.540938 4.600547 2.552901 4.478768 1.554448 5.649469 3.640591 5.811854 4.947112 0.000000 3.848845 4.424302 3.059426 4.772789 2.534418 6.241917 1.509971 4.392835 2.568303 3.889128 6.925136 0.000000 3.411176 2.629793 3.993152 2.100696 4.321197 1.103232 5.702991 4.226671 6.191973 5.569957 2.185427 6.805078 0.000000 2.839688 3.315924 4.340503 2.150335 4.113052 1.108663 5.268320 3.099434 5.374151 4.452755 2.192792 6.600405 1.778241 0.000000 2.130872 4.118155 4.410832 2.843679 3.433354 2.943963 3.974023 1.091551 3.474270 2.191418 3.193268 5.482200 4.019584 2.602404 0.000000 3.880252 5.625695 4.670135 5.250713 3.416233 6.400094 2.156622 3.437088 1.094919 2.194147 6.847602 2.793801 7.285131 6.419003 4.372444 0.000000 3.373501 5.606295 5.241926 4.670337 3.898879 5.291216 3.460943 2.137191 2.204712 1.093156 5.522896 4.770164 6.335333 5.025434 2.522464 2.526835 0.000000 3.123497 3.988262 4.783679 2.851850 4.359558 2.218875 5.321198 3.079687 5.255115 4.270197 1.105453 6.676722 3.117687 2.580752 2.548750 6.223915 4.715896 0.000000 4.302425 4.466005 5.620222 3.497230 5.527521 2.196529 6.698511 4.496154 6.789489 5.813590 1.104534 7.999916 2.528573 2.514670 3.853294 7.812173 6.275360 1.787245 0.000000 3.669632 3.443732 4.487952 2.818901 4.580112 2.196871 5.781373 4.233153 6.119930 5.452363 1.103378 6.909678 2.524672 3.108194 3.998915 7.146960 6.119539 1.785757 1.790101 0.000000 4.643613 5.479796 4.141431 5.709193 3.460479 7.139996 2.167700 4.925342 2.693362 4.130182 7.761717 1.102715 7.776454 7.418456 6.008465 2.461684 4.823846 7.399675 8.829254 7.791574 0.000000 4.180696 4.404241 3.036681 4.927294 2.830820 6.398616 2.162420 4.879755 3.293356 4.520540 6.940497 1.104996 6.898694 6.923366 5.942138 3.566578 5.433065 6.738772 8.039201 6.750156 1.797727 0.000000 4.180123 4.396230 3.028219 4.922468 2.828931 6.401423 2.162269 4.878269 3.293200 4.518837 7.287505 1.104993 6.829578 6.725589 5.939372 3.567174 5.430590 7.175685 8.332361 7.294903 1.797815 1.767554 0.000000 1.7561399 0.7347759 0.5449203 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4249 LenP2D= 15008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.880506004454 -512.906994081782 -0.026488077327 -513.044869465724 -0.137875383942 -513.050620611508 -0.005751145784 -513.095201594381 -0.044580982873 -513.098326415627 -0.003124821246 -513.098668088821 -0.000341673193 -513.098691261656 -0.000023172835 -513.098697444437 -0.000006182781 -513.098743384829 -0.000045940392 -513.098743426873 -0.000000042044 -513.098743520689 -0.000000093816 -513.098743569232 -0.000000048544 -513.098743576568 -0.000000007335 -513.098743577557 -0.000000000989 -513.098743577591 -0.000000000034 -513.098743577596 -0.000000000005 -513.098743577592 0.000000000004 -513.098743578 18 5.109118835645e+02 -2.539379475511e+03 8.419402425289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28876274e-01 2.14487387e+00 -9.16658238e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004118207 -0.001527500 -0.000042393 -0.048154826 0.006873881 0.006381834 0.052939945 -0.007175149 -0.006901058 0.017436929 -0.000324875 0.002466122 -0.005538371 0.010600770 0.000488079 -0.006263895 -0.005627434 0.011659175 -0.013624329 -0.021799970 0.001733661 -0.016204645 -0.011655128 0.002087541 0.000015669 0.020844427 -0.000061973 0.013890068 0.007497696 -0.001480218 -0.006939155 0.002000692 -0.008508260 0.008388489 -0.013746948 -0.000956261 0.007148793 0.003728534 -0.003194300 0.000317638 0.000379280 -0.001382425 -0.000811441 0.000654537 0.000234661 0.004014804 -0.001008025 -0.000518916 -0.002761075 0.002674943 0.000329398 0.003653141 0.005359198 -0.001981826 -0.005048967 0.002653901 0.001032506 0.000528792 -0.002989086 -0.001253828 0.002756025 0.004463549 -0.000331714 -0.000916197 -0.000936282 -0.000763381 -0.000709187 -0.000941008 0.000963579 0.052939945 0.011006580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.104927721014 -513.105198884828 -0.000271163814 -513.105193605982 0.000005278847 -513.105202914650 -0.000009308668 -513.105205362763 -0.000002448113 -513.105263215928 -0.000057853165 -513.105263332921 -0.000000116993 -513.105263283314 0.000000049608 -513.105263372145 -0.000000088832 -513.105263376185 -0.000000004040 -513.105263376605 -0.000000000421 -513.105263376613 -0.000000000007 -513.105263376614 -0.000000000002 -513.105263377 13 5.106312082382e+02 -2.532870264997e+03 8.388568107153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.086781 -14.014210 -14.007608 -9.968272 -9.966340 -9.965675 -9.941770 -9.931852 -9.925905 -9.921597 -9.899767 -9.898416 -0.982205 -0.870244 -0.785547 -0.738342 -0.720961 -0.687806 -0.648177 -0.597313 -0.590773 -0.577046 -0.534960 -0.477506 -0.466731 -0.442918 -0.432069 -0.413777 -0.408178 -0.396344 -0.374758 -0.368080 -0.353349 -0.342947 -0.336913 -0.325769 -0.318471 -0.315061 -0.280797 -0.249737 -0.242179 -0.201041 -0.196836 -0.078778 -0.042883 -0.001140 0.065749 0.070912 0.085168 0.092663 0.098184 0.105784 0.121159 0.129048 0.138286 0.146601 0.148960 0.158791 0.164208 0.170399 0.174921 0.176497 0.185183 0.215037 0.216337 0.235265 0.237181 0.240310 0.255220 0.264825 0.269574 0.273608 0.279189 0.297799 0.302510 0.315767 0.333524 0.338333 0.343961 0.359644 0.366619 0.370069 0.385462 0.400533 0.404125 0.419853 0.433835 0.440535 0.454273 0.477705 0.483620 0.497672 0.529932 0.536046 0.539185 0.560805 0.582320 0.611208 0.613297 0.640385 0.647628 0.675725 0.686029 0.738226 0.766090 0.840393 0.862304 0.876553 0.904443 0.914533 0.949741 0.970417 0.986820 1.006707 1.013416 1.064652 1.071682 1.077120 1.086677 1.105714 1.122658 1.162230 1.180064 1.223919 1.265222 1.315681 1.352502 1.400167 1.465303 1.526723 22.325666 22.453691 22.473733 22.581021 22.592787 22.630633 22.639031 22.660330 22.730462 31.435879 31.523156 31.564293 22.043429 22.047373 22.047265 15.952067 15.955939 15.954182 15.955316 15.955430 15.955265 15.957390 15.957703 15.955856 1.818747 2.016490 1.684725 1.732328 1.661859 1.695128 1.536931 1.682236 1.454476 1.668602 1.509299 1.409684 1.573122 1.288315 1.197370 1.196932 1.260660 1.124341 1.013437 1.251259 1.256456 1.283194 1.277035 1.293316 1.185321 1.208422 1.330799 1.859087 1.457130 2.181564 1.470122 1.594482 1.700573 1.984648 1.355219 1.623937 1.562040 1.186995 1.406231 1.254015 1.605008 1.355896 1.177693 1.359529 1.286411 1.224224 1.353412 1.277779 0.887780 1.369652 1.267626 1.318513 1.668839 1.306094 1.474516 1.598041 1.518837 1.183219 1.354176 1.811858 1.586994 1.642492 1.486771 1.744811 1.922487 1.846242 1.755190 1.885442 1.991209 1.861184 1.967625 2.281321 2.115700 1.875629 1.780400 2.096292 2.084752 2.481506 1.923425 2.840623 1.995411 1.946650 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15923 0.83093 0.83965 0.70412 1.00794 1.00591 1.07926 0.09890 0.11265 0.40435 1.16011 0.82992 0.91256 0.83148 0.90657 1.05028 0.85388 0.09283 0.21204 0.28567 1.16009 0.82991 0.91134 0.81938 0.85250 1.06916 0.89407 0.02621 0.25151 0.29822 1.17438 0.81408 0.77664 0.27155 0.86562 0.83781 0.85352 -0.10979 0.05096 0.22060 1.17438 0.81385 0.77583 0.32229 0.89078 0.82481 0.85732 -0.04351 0.12109 0.22448 1.17422 0.81426 0.72090 0.66710 0.86435 0.93399 0.89080 0.13548 0.17671 0.10771 1.17440 0.81395 0.75868 0.39980 0.89385 0.93032 0.75481 -0.08846 -0.15313 0.19024 1.17433 0.81426 0.75880 0.46796 0.96907 0.81330 0.82254 0.09017 0.07082 0.23317 1.17438 0.81409 0.75089 0.54503 0.92818 0.90949 0.77673 0.16825 0.02755 0.25597 1.17436 0.81417 0.75141 0.52542 0.90150 0.94516 0.77654 -0.05852 0.14097 0.24240 1.17426 0.81439 0.72610 0.68898 0.91242 0.91815 0.86985 0.20381 0.22353 0.14321 1.17418 0.81432 0.72425 0.73476 0.88901 0.91123 0.93760 0.17610 0.17422 0.23709 0.50797 0.23472 0.51080 0.27803 0.51300 0.23344 0.51433 0.24044 0.51284 0.25709 0.51244 0.27329 0.51056 0.26288 0.50923 0.24786 0.51044 0.27683 0.50458 0.24601 0.50450 0.24554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C H H H H H H H H H H H -0.242940 -0.135344 -0.112390 0.244631 0.038690 -0.485520 0.325528 -0.214416 -0.350575 -0.213412 -0.674691 -0.772765 0.257318 0.211170 0.253562 0.245230 0.230075 0.214272 0.226564 0.242909 0.212734 0.249411 0.249961 0.00000 1.93847295e-01 2.18169829e+00 -1.00519613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4927 5.5453 -0.2555 5.5730 -58.5125 -77.3426 -73.1322 -4.1658 -1.1653 1.4939 11.1500 -7.6802 -3.4698 -4.1658 -1.1653 1.4939 10.1750 41.3947 2.9222 14.1560 5.1490 -0.6495 -2.3286 -6.5743 -1.5354 -2.5893 -1772.8972 -805.7554 -156.7132 28.7021 -13.8641 28.7393 26.6968 4.3484 23.0721 -441.5428 -355.1754 -163.7354 6.9932 -0.5495 3.9984 0 -513.1052634 6.571E-9 3.959E-4 8.2897165,-5.7100258,-2.5796907,-3.0971946,-0.8663559,1.1106416 C01 [X(C9H11N3)] 0.1938473 2.1816983 -0.1005196 @ 0.000576213 0.000553122 0.000116557 -0.000113592 -0.000337578 0.000473305 -0.000950286 0.000939855 -0.000234653 -0.000189207 -0.001109414 -0.000377663 -0.000083781 -0.000799358 0.000082334 0.000153471 0.000143407 -0.000481066 0.000769406 0.001083899 -0.000050787 0.000679811 0.000465636 -0.000064915 0.000189526 -0.001077035 -0.000036858 -0.000823887 0.000116061 0.000104124 0.000248487 -0.000063153 0.000490743 -0.000669039 0.000550484 0.000081615 -0.000014380 0.000020070 0.000103697 0.000033281 -0.000083832 0.000088379 -0.000077092 -0.000088879 0.000005441 -0.000074610 0.000155159 0.000002605 0.000184153 -0.000014152 -0.000033912 -0.000041745 -0.000029996 -0.000025234 -0.000018142 -0.000016366 -0.000138823 -0.000038781 -0.000005808 -0.000072723 0.000063987 -0.000151143 -0.000003187 0.000096567 -0.000122438 -0.000044484 0.000099640 -0.000128540 0.000015504 150.1164 AuxInfo=1/0/N:11,12,6,10,9,8,7,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s1;s7;s8s9;s6;s7;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000249773 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:11,12,6,10,9,8,7,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s1;s7;s8s9;s6;s7;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1032.inp" -scrdir="/scratch/" chk=000249773-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 000249773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 1 1 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 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| 0.001191 0.000400 0.013419 0.005182 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.187625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.2770006946 142 332 142 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,9,8,7,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s1;s7;s8s9;s6;s7;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247982 0.000000 2.281895 1.415116 0.000000 1.400081 1.359017 2.260863 0.000000 1.426523 2.229670 1.365901 2.250955 0.000000 2.571129 2.545756 3.715643 1.498531 3.707958 0.000000 2.477432 3.643285 2.540749 3.613192 1.433318 5.000233 0.000000 1.392720 3.619369 3.601271 2.555342 2.466174 3.204582 2.883730 0.000000 2.785781 4.583466 3.735958 4.156857 2.416194 5.315773 1.398190 2.458574 0.000000 2.384351 4.575347 4.150646 3.746358 2.805733 4.572797 2.477310 1.384570 1.440791 0.000000 3.310267 3.540937 4.600547 2.552901 4.478768 1.554449 5.649468 3.640591 5.811854 4.947111 0.000000 3.848844 4.424301 3.059425 4.772789 2.534417 6.241916 1.509971 4.392835 2.568303 3.889128 6.925135 0.000000 3.411175 2.629792 3.993152 2.100696 4.321197 1.103232 5.702991 4.226671 6.191972 5.569957 2.185428 6.805077 0.000000 2.839687 3.315924 4.340503 2.150335 4.113052 1.108663 5.268320 3.099434 5.374151 4.452755 2.192791 6.600404 1.778241 0.000000 2.130872 4.118155 4.410832 2.843679 3.433354 2.943963 3.974023 1.091551 3.474270 2.191419 3.193268 5.482200 4.019583 2.602403 0.000000 3.880253 5.625695 4.670135 5.250713 3.416233 6.400094 2.156623 3.437088 1.094920 2.194147 6.847602 2.793802 7.285131 6.419003 4.372444 0.000000 3.373502 5.606295 5.241925 4.670337 3.898879 5.291216 3.460944 2.137191 2.204712 1.093156 5.522896 4.770165 6.335333 5.025434 2.522465 2.526835 0.000000 3.123497 3.988261 4.783679 2.851850 4.359559 2.218875 5.321198 3.079687 5.255115 4.270197 1.105452 6.676722 3.117687 2.580752 2.548751 6.223915 4.715896 0.000000 4.302425 4.466005 5.620223 3.497230 5.527522 2.196530 6.698511 4.496155 6.789489 5.813590 1.104535 7.999916 2.528573 2.514670 3.853294 7.812174 6.275361 1.787246 0.000000 3.669632 3.443732 4.487953 2.818902 4.580113 2.196872 5.781373 4.233154 6.119930 5.452363 1.103378 6.909678 2.524673 3.108194 3.998915 7.146960 6.119539 1.785756 1.790102 0.000000 4.643613 5.479796 4.141430 5.709193 3.460479 7.139995 2.167700 4.925342 2.693362 4.130183 7.761716 1.102715 7.776454 7.418456 6.008465 2.461685 4.823846 7.399675 8.829254 7.791574 0.000000 4.180697 4.404241 3.036681 4.927295 2.830820 6.398616 2.162420 4.879755 3.293356 4.520541 6.940497 1.104996 6.898694 6.923366 5.942139 3.566579 5.433065 6.738772 8.039202 6.750157 1.797726 0.000000 4.180123 4.396230 3.028218 4.922468 2.828931 6.401422 2.162269 4.878269 3.293200 4.518838 7.287505 1.104992 6.829577 6.725589 5.939372 3.567174 5.430590 7.175685 8.332362 7.294903 1.797814 1.767554 0.000000 C9H11N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,9,8,7,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s1;s7;s8s9;s6;s7;s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7561400 0.7347760 0.5449204 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= 4465 NPrTT= 22863 LenC2= 4249 LenP2D= 15008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.899391448002 -512.922379702567 -0.022988254565 -513.047518229756 -0.125138527189 -513.039578725692 0.007939504063 -513.098512848719 -0.058934123027 -513.104514429063 -0.006001580344 -513.105115749803 -0.000601320740 -513.105155924358 -0.000040174556 -513.105163168654 -0.000007244296 -513.105269902162 -0.000106733508 -513.105269898778 0.000000003384 -513.105270045107 -0.000000146329 -513.105270086898 -0.000000041791 -513.105270097994 -0.000000011096 -513.105270099483 -0.000000001488 -513.105270099564 -0.000000000082 -513.105270099556 0.000000000009 -513.105270099565 -0.000000000010 -513.105270100 18 5.106312178381e+02 -2.532870372964e+03 8.388568843320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015666. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.58D+02 1.24D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 1.40D+02 2.35D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 5.51D-01 7.04D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.61D-04 1.28D-03. 42 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.01D-08 1.86D-05. 5 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 2.12D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 5.75D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.186 -5.448 129.455 -5.804 -1.825 63.833 279.834 -22.384 307.591 -18.740 -7.239 100.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3023.200S Sat Feb 3 02:11:42 2018 -14.08678 -14.01421 -14.00761 -9.96827 -9.96634 -9.96568 -9.94177 -9.93185 -9.92590 -9.92160 -9.89977 -9.89842 -0.98221 -0.87024 -0.78555 -0.73834 -0.72096 -0.68781 -0.64818 -0.59731 -0.59077 -0.57704 -0.53496 -0.47751 -0.46673 -0.44292 -0.43207 -0.41378 -0.40818 -0.39634 -0.37476 -0.36808 -0.35335 -0.34295 -0.33691 -0.32577 -0.31847 -0.31506 -0.28080 -0.24974 -0.24218 -0.20104 -0.19684 -0.07878 -0.04288 -0.00114 0.06575 0.07091 0.08517 0.09267 0.09819 0.10578 0.12116 0.12905 0.13828 0.14660 0.14896 0.15879 0.16420 0.17039 0.17493 0.17650 0.18519 0.21505 0.21635 0.23527 0.23721 0.24031 0.25522 0.26484 0.26960 0.27361 0.27920 0.29780 0.30253 0.31577 0.33353 0.33834 0.34399 0.35966 0.36662 0.37007 0.38546 0.40054 0.40410 0.41987 0.43384 0.44054 0.45428 0.47770 0.48361 0.49767 0.52993 0.53606 0.53918 0.56081 0.58232 0.61121 0.61329 0.64037 0.64763 0.67569 0.68602 0.73822 0.76608 0.84040 0.86231 0.87656 0.90445 0.91454 0.94975 0.97042 0.98682 1.00672 1.01340 1.06466 1.07168 1.07714 1.08668 1.10572 1.12266 1.16224 1.18006 1.22392 1.26522 1.31568 1.35249 1.40017 1.46530 1.52673 22.32567 22.45369 22.47374 22.58102 22.59279 22.63064 22.63902 22.66033 22.73046 31.43588 31.52316 31.56429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C H H H H H H H H H H H -0.243013 -0.135325 -0.112395 0.244562 0.038800 -0.485530 0.325515 -0.214313 -0.350607 -0.213443 -0.674666 -0.772771 0.257322 0.211175 0.253542 0.245237 0.230061 0.214271 0.226555 0.242909 0.212729 0.249423 0.249962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.243013 -0.135325 -0.112395 0.244562 0.038800 -0.017033 0.325515 0.039229 -0.105370 0.016617 0.009070 -0.060657 0.00000 -5.53657107e-02 2.19165833e+00 -3.17871158e-02 1.54185698e+02 -5.44815986e+00 1.29455439e+02 -5.80383838e+00 -1.82536799e+00 6.38326372e+01 -10.8407 -0.0007 -0.0004 -0.0002 8.3007 12.4592 75.6311 87.3854 95.1489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.6042 87.3234 95.1425 165.9610 178.8163 213.6604 236.6614 255.6762 298.1550 402.4830 488.0930 498.4996 516.4437 555.9768 582.4489 659.0433 673.3728 707.5449 745.0163 770.7929 786.2774 860.6937 875.2586 940.6781 944.6827 958.3287 989.6974 1019.3862 1048.0954 1049.8948 1065.9180 1077.1822 1152.1408 1159.1970 1224.3020 1257.5840 1292.6012 1305.3942 1316.2076 1368.4012 1391.8202 1401.0730 1427.0283 1450.9091 1459.1678 1459.9297 1465.0682 1477.6673 1489.7445 1497.3557 1553.5856 1621.0713 2982.6869 2987.5976 2989.7418 3066.5695 3070.9922 3086.7774 3098.1159 3102.2398 3148.0870 3170.7831 3195.0477 2.6621 2.7519 1.1057 2.0022 2.3698 3.5679 1.8860 3.3516 2.3183 4.5381 4.3260 5.5311 3.5498 3.9268 3.8530 5.0375 7.4695 4.5938 1.6860 2.8224 1.3397 4.7832 1.3058 3.7813 1.3162 2.5878 3.3039 3.4065 1.5358 1.9062 1.7693 1.6996 4.4621 1.3290 1.8467 2.2500 2.0598 2.2862 1.4073 2.5414 1.2185 1.2621 2.6821 1.0440 1.4891 1.5995 1.6789 1.0580 1.2595 2.5361 6.0095 6.1730 1.0662 1.0363 1.0362 1.0958 1.0967 1.0980 1.1011 1.1008 1.0899 1.0899 1.1001 0.0090 0.0124 0.0059 0.0325 0.0446 0.0960 0.0622 0.1291 0.1214 0.4331 0.6072 0.8098 0.5578 0.7152 0.7701 1.2891 1.9955 1.3550 0.5514 0.9880 0.4880 2.0877 0.5894 1.9714 0.6920 1.4003 1.9067 2.0856 0.9940 1.2380 1.1844 1.1619 3.4898 1.0522 1.6309 2.0965 2.0277 2.2954 1.4364 2.8038 1.3907 1.4597 3.2181 1.2949 1.8681 2.0086 2.1232 1.3611 1.6469 3.3502 8.5460 9.5576 5.5889 5.4497 5.4572 6.0714 6.0939 6.1641 6.2267 6.2419 6.3643 6.4560 6.6168 0.3304 1.7248 2.4725 2.8399 3.2376 0.1533 2.0465 0.9236 1.0040 1.9507 1.9081 0.9664 0.0593 0.7656 0.6190 1.6771 1.4092 0.9397 60.1951 17.1499 2.2741 4.5397 3.1156 1.8020 0.0707 11.7632 8.7596 0.4241 9.6079 14.3348 8.0520 9.0900 6.1833 6.5139 2.7812 3.7831 17.8942 5.8668 2.7833 22.8031 9.6247 24.0365 8.6979 14.4328 9.6166 2.4701 6.5205 13.0015 17.4732 13.2291 17.4022 4.5721 30.9679 28.7314 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