Gaussian 09 GINC-KIMIK2025 CBGUSER 000231438 EM64L-G09RevD.01 3-Jan-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 184.17739999999992 0 1 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CC3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2;s1;;s1s3s7;s6;s6;s2s4s7;s5s7;s3s4;s6;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28392.inp" -scrdir="/scratch/" chk=000231438.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 000231438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 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 2 2 2 3 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 12 13 6 8 5 11 22 8 13 11 13 12 9 10 14 8 11 12 15 16 17 18 19 20 21 23 1.8523 1.7419 1.3738 1.3925 1.0111 1.3475 1.3885 1.3771 1.3498 1.3502 1.5136 1.517 1.1183 1.41 1.4476 1.4388 1.0987 1.1009 1.0975 1.1 1.099 1.0987 1.0811 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 11 8 11 2 1 1 1 9 9 10 8 8 11 1 1 3 6 6 6 15 15 16 6 6 6 18 18 19 2 2 4 5 5 7 3 3 4 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 11 22 22 13 13 12 9 10 14 10 14 14 11 12 12 3 7 7 15 16 17 16 17 17 18 19 20 19 20 20 4 7 7 7 21 21 4 23 23 106.0708 110.6815 121.1139 128.2046 118.6114 113.8463 108.3337 108.8056 103.7967 108.4457 113.7981 110.5377 111.1049 115.7684 139.2044 105.0272 120.1852 118.837 120.9766 111.0838 111.4883 112.9371 106.6694 107.009 107.3231 110.4854 112.4637 112.9308 106.702 106.4335 107.447 129.5918 106.1442 124.264 109.8134 123.1306 127.056 126.5331 115.7918 117.675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 11 22 5 5 22 22 13 13 8 8 13 13 11 11 2 2 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 11 11 12 12 8 8 12 12 8 8 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 8 8 5 5 11 11 11 11 8 8 13 13 11 11 13 13 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 9 10 14 3 7 12 12 4 7 4 7 1 7 4 23 2 7 3 23 7 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 2 4 2 4 5 21 5 21 79.9554 -158.5407 -40.3271 1.4305 -178.9625 0.0107 179.9434 179.9962 -0.0127 0.0695 -179.9394 179.4929 -0.1055 0.1039 -179.9052 179.9926 0.0029 -0.0503 179.9589 -0.0041 179.9871 176.0035 -65.169 55.7664 60.8201 179.6475 -59.4171 -65.0159 53.8115 174.7469 179.6981 60.5901 -61.2263 -62.1977 178.6944 56.8779 63.338 -55.77 -177.5864 -179.5411 0.0626 0.4425 -179.9538 179.9985 -0.0097 0.0096 -179.9987 -179.9883 0.0209 -0.0036 -179.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 5253 NPrTT= 26408 LenC2= 4841 LenP2D= 16235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.47D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00503 0.00532 0.00582 0.01355 0.01644 0.01720 0.01737 0.01758 0.01783 0.01907 0.01947 0.02064 0.02127 0.02206 0.03618 0.04964 0.05519 0.05660 0.05838 0.05865 0.07951 0.13695 0.14285 0.16000 0.16000 0.16000 0.16004 0.16035 0.16064 0.16168 0.16965 0.18697 0.19264 0.23394 0.24190 0.24295 0.25022 0.25065 0.25978 0.28784 0.30102 0.31026 0.31629 0.31917 0.33464 0.33628 0.33750 0.33815 0.33850 0.33990 0.34458 0.35847 0.37088 0.39578 0.43337 0.45105 0.45605 0.46042 0.48471 0.49434 0.53162 0.53497 0.55019 RFO step: Lambda=-1.32125713D-06. 1 2 3 0.00238224 0.00000235 0.00000000 0.00000165 0.00000059 0.00000059 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 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 3.64282 3.41751 2.64536 2.60673 1.92343 2.57111 2.60077 2.58215 2.56913 2.57240 2.90264 2.90498 2.08439 2.69515 2.71847 2.71327 2.09267 2.08291 2.08726 2.09004 2.08527 2.08879 2.05601 2.06688 1.77383 1.96236 2.08541 2.23542 2.07247 1.96051 1.83642 1.92006 1.86425 1.81097 1.98685 1.92095 1.95152 2.01468 2.43180 1.83670 2.10094 2.09079 2.09142 1.90939 1.93508 1.94221 1.88580 1.88788 1.90201 1.90356 1.94947 1.94739 1.88912 1.87885 1.89326 2.23466 1.84781 2.20072 1.94149 2.08176 2.25994 2.22656 2.02172 2.03491 1.41227 -2.70649 -0.64224 0.03425 -3.11713 0.00013 3.14112 3.14139 0.00008 0.00047 -3.14084 3.12896 -0.00284 0.00217 -3.13897 3.14122 -0.00071 -0.00035 3.14077 -0.00030 3.14117 -3.13067 -1.05258 1.06743 1.06104 3.13913 -1.02405 -1.14560 0.93249 3.05249 3.12131 1.03394 -1.08853 -1.03914 -3.12651 1.03420 1.15139 -0.93598 -3.05845 -3.12998 0.00187 0.01151 -3.13982 3.14128 -0.00004 -0.00025 -3.14157 -3.14115 0.00058 0.00035 -3.14110 0.00000 -0.00034 -0.00016 -0.00001 0.00009 0.00014 0.00003 -0.00005 -0.00008 -0.00018 -0.00005 -0.00013 -0.00007 0.00027 -0.00006 0.00012 0.00010 0.00010 0.00014 0.00008 0.00010 0.00012 0.00007 -0.00006 -0.00036 0.00002 -0.00001 -0.00001 -0.00006 0.00008 0.00008 0.00002 -0.00014 0.00006 0.00012 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00010 -0.00001 0.00004 -0.00005 -0.00006 -0.00003 0.00004 0.00004 0.00004 -0.00004 -0.00005 -0.00004 0.00005 -0.00004 -0.00001 -0.00005 0.00014 -0.00009 0.00004 -0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00004 -0.00004 -0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00085 -0.00027 -0.00029 0.00006 0.00010 0.00023 0.00014 -0.00012 -0.00015 -0.00004 0.00020 0.00026 -0.00011 0.00031 -0.00005 0.00012 0.00007 0.00010 0.00014 0.00005 0.00012 0.00012 0.00008 -0.00008 -0.00020 -0.00017 0.00029 -0.00012 -0.00010 -0.00002 0.00036 0.00044 -0.00002 0.00044 -0.00025 -0.00018 -0.00035 -0.00001 -0.00008 0.00009 0.00006 0.00004 -0.00011 0.00006 -0.00006 -0.00004 0.00006 0.00001 -0.00003 -0.00002 0.00004 -0.00008 0.00000 0.00006 -0.00001 -0.00013 0.00003 0.00010 -0.00031 0.00045 -0.00014 0.00014 -0.00025 0.00010 -0.00289 -0.00294 -0.00314 -0.00015 -0.00014 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00002 0.00001 -0.00005 0.00005 0.00006 0.00001 -0.00069 -0.00062 -0.00072 -0.00082 -0.00074 -0.00084 -0.00001 0.00006 -0.00004 -0.00058 -0.00059 -0.00056 -0.00019 -0.00021 -0.00017 -0.00092 -0.00093 -0.00090 -0.00004 -0.00002 -0.00006 -0.00005 0.00001 0.00002 0.00003 0.00004 -0.00003 0.00002 -0.00006 0.00000 0.00066 -0.00112 -0.00019 -0.00003 0.00006 -0.00005 -0.00002 0.00003 -0.00008 -0.00038 -0.00047 -0.00081 -0.00005 0.00023 -0.00004 0.00024 0.00019 0.00018 0.00021 0.00016 0.00016 0.00018 0.00007 -0.00007 -0.00079 0.00025 -0.00033 0.00008 -0.00009 0.00026 -0.00012 -0.00041 -0.00106 0.00032 0.00077 0.00019 0.00009 0.00004 0.00006 -0.00010 0.00007 -0.00015 0.00007 0.00080 -0.00003 0.00036 -0.00053 -0.00030 -0.00034 0.00037 0.00027 0.00043 -0.00043 -0.00047 -0.00023 0.00041 -0.00016 -0.00025 0.00014 0.00045 -0.00059 -0.00003 0.00004 0.00000 0.00033 0.00035 0.00013 0.00039 -0.00005 -0.00081 -0.00061 0.00025 -0.00016 0.00004 -0.00037 -0.00051 -0.00006 0.00105 -0.00150 0.00000 0.00049 -0.00121 0.00136 0.00147 0.00026 -0.00012 -0.00028 -0.00049 0.00102 0.00086 0.00064 0.00015 -0.00002 -0.00023 0.00201 0.00213 0.00192 0.00123 0.00135 0.00114 0.00218 0.00231 0.00210 -0.00009 -0.00053 -0.00052 -0.00096 0.00071 0.00032 0.00101 0.00061 -0.00117 0.00019 -0.00158 -0.00022 -0.00019 -0.00139 -0.00048 0.00003 0.00016 0.00017 0.00012 -0.00009 -0.00024 -0.00043 -0.00027 -0.00054 -0.00016 0.00054 -0.00008 0.00036 0.00026 0.00028 0.00035 0.00020 0.00028 0.00030 0.00014 -0.00015 -0.00099 0.00008 -0.00004 -0.00004 -0.00019 0.00023 0.00024 0.00003 -0.00108 0.00076 0.00052 0.00002 -0.00026 0.00003 -0.00002 -0.00001 0.00014 -0.00010 -0.00004 0.00086 -0.00008 0.00031 -0.00047 -0.00028 -0.00037 0.00035 0.00031 0.00035 -0.00043 -0.00041 -0.00023 0.00028 -0.00013 -0.00015 -0.00017 0.00090 -0.00072 0.00011 -0.00021 0.00010 -0.00256 -0.00259 -0.00301 0.00024 -0.00019 -0.00084 -0.00065 0.00025 -0.00016 0.00003 -0.00037 -0.00050 -0.00007 0.00110 -0.00156 0.00002 0.00050 -0.00126 0.00141 0.00153 0.00027 -0.00081 -0.00090 -0.00121 0.00020 0.00012 -0.00020 0.00013 0.00005 -0.00027 0.00144 0.00154 0.00137 0.00104 0.00115 0.00097 0.00127 0.00137 0.00120 -0.00013 -0.00055 -0.00059 -0.00101 0.00073 0.00033 0.00104 0.00065 -0.00120 0.00021 -0.00164 -0.00022 3.64262 3.41613 2.64489 2.60676 1.92359 2.57128 2.60089 2.58206 2.56890 2.57198 2.90237 2.90443 2.08423 2.69569 2.71839 2.71364 2.09293 2.08319 2.08761 2.09024 2.08554 2.08910 2.05615 2.06673 1.77284 1.96244 2.08537 2.23538 2.07228 1.96075 1.83666 1.92009 1.86317 1.81174 1.98737 1.92097 1.95126 2.01471 2.43178 1.83669 2.10107 2.09068 2.09139 1.91025 1.93500 1.94253 1.88533 1.88760 1.90164 1.90391 1.94978 1.94774 1.88870 1.87844 1.89303 2.23494 1.84767 2.20057 1.94132 2.08265 2.25922 2.22667 2.02151 2.03500 1.40971 -2.70908 -0.64525 0.03449 -3.11732 -0.00071 3.14047 -3.14155 -0.00008 0.00051 -3.14121 3.12845 -0.00292 0.00327 -3.14052 3.14124 -0.00021 -0.00161 -3.14100 0.00123 3.14144 -3.13148 -1.05347 1.06622 1.06124 3.13925 -1.02424 -1.14547 0.93253 3.05223 3.12275 1.03548 -1.08717 -1.03810 -3.12536 1.03518 1.15266 -0.93461 -3.05725 -3.13011 0.00132 0.01092 -3.14083 -3.14118 0.00029 0.00079 -3.14092 3.14083 0.00079 -0.00129 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000077 0.008048 0.002383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.532591e-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 2 2 2 3 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 12 13 6 8 5 11 22 8 13 11 13 12 9 10 14 8 11 12 15 16 17 18 19 20 21 23 1.9277 1.8085 1.3999 1.3794 1.0178 1.3606 1.3763 1.3664 1.3595 1.3613 1.536 1.5372 1.103 1.4262 1.4386 1.4358 1.1074 1.1022 1.1045 1.106 1.1035 1.1053 1.088 1.0937 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 5 5 11 8 11 2 1 1 1 9 9 10 8 8 11 1 1 3 6 6 6 15 15 16 6 6 6 18 18 19 2 2 4 5 5 7 3 3 4 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 11 22 22 13 13 12 9 10 14 10 14 14 11 12 12 3 7 7 15 16 17 16 17 17 18 19 20 19 20 20 4 7 7 7 21 21 4 23 23 101.6329 112.4347 119.4851 128.0802 118.7438 112.329 105.2194 110.0112 106.8136 103.7612 113.838 110.0625 111.814 115.4328 139.3319 105.2353 120.3747 119.7932 119.8297 109.3997 110.8721 111.2807 108.0483 108.1677 108.9772 109.0661 111.6963 111.5772 108.2388 107.6501 108.4759 128.0366 105.8715 126.0919 111.2391 119.2758 129.4851 127.5727 115.8358 116.5915 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 8 8 8 6 6 11 22 5 5 22 22 13 13 8 8 13 13 11 11 2 2 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 11 11 12 12 8 8 12 12 8 8 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 6 6 6 8 8 5 5 11 11 11 11 8 8 13 13 11 11 13 13 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 9 10 14 3 7 12 12 4 7 4 7 1 7 4 23 2 7 3 23 7 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 2 4 2 4 5 21 5 80.9168 -155.0704 -36.7978 1.9623 -178.5986 0.0077 179.9728 -180.0116 0.0045 0.0271 -179.9568 179.2759 -0.163 0.1241 -179.8495 179.9787 -0.0405 -0.0202 -180.0469 -0.0171 179.9757 -179.3739 -60.3082 61.1594 60.7932 179.8589 -58.6735 -65.6382 53.4275 174.8951 178.8379 59.2403 -62.3684 -59.5381 -179.1357 59.2556 65.9698 -53.6278 -175.2366 -179.3348 0.1073 0.6596 -179.8982 -180.018 -0.0023 -0.0142 -179.9985 180.0252 0.0333 0.02 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 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5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22736 0.97764 1.00733 1.07673 0.84625 1.78999 1.79965 1.80772 0.21163 0.21049 0.20936 0.60002 0.71888 0.81949 0.25280 0.59143 0.84614 1.15920 0.83107 0.83801 0.71827 1.01582 0.94529 1.13035 0.21159 0.12151 0.39463 1.15970 0.83035 0.87907 0.74964 1.10625 0.94547 0.89037 0.21550 -0.03607 0.27843 1.15975 0.83035 0.88694 0.73840 1.07251 0.97966 0.87757 0.12488 0.08116 0.26117 1.16000 0.83013 0.90996 0.78346 1.04341 0.90277 0.88903 0.11131 0.08496 0.27317 1.17438 0.81412 0.72552 0.68183 0.80310 0.90490 0.89655 0.06187 0.17911 0.09740 1.17424 0.81398 0.75207 0.41006 0.90675 0.90054 0.84686 -0.18234 -0.03476 0.20392 1.17433 0.81391 0.75536 0.62815 0.92286 0.88583 0.79325 0.03337 0.06954 0.23166 1.17422 0.81433 0.72608 0.66196 0.93652 0.93335 0.85490 0.23701 0.21871 0.09550 1.17421 0.81432 0.72329 0.68808 0.88426 0.92070 0.92192 0.14997 0.19975 0.20331 1.17434 0.81413 0.76872 0.26821 0.85532 0.88643 0.82728 0.09744 0.03710 0.18089 1.17433 0.81412 0.76108 0.54980 0.84822 0.94250 0.82428 0.11185 0.15824 0.21660 1.17449 0.81420 0.78254 0.48008 0.83689 0.93710 0.77227 0.20334 0.15667 0.20270 0.50188 0.20513 0.51209 0.27163 0.50905 0.22851 0.51081 0.26520 0.51061 0.26334 0.51071 0.24830 0.51097 0.26332 0.51257 0.20879 0.48811 0.16388 0.51053 0.24372 -1.7698 0.1689 -0.2908 1.8015 -72.2535 -87.7450 -85.3608 2.0671 0.4881 0.9783 9.5329 -5.9586 -3.5744 2.0671 0.4881 0.9783 46.2014 51.5942 17.8400 -6.0088 25.6537 3.7334 10.2479 18.0006 3.6041 6.8128 -2642.3651 -725.2446 -357.1245 10.6744 -147.2495 -9.4436 97.7879 -169.4179 117.3830 -732.2578 -579.7309 -186.0958 71.5237 -64.0818 -3.3390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CC3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2;s1;;s1s3s7;s6;s6;s2s4s7;s5s7;s3s4;s6;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.047857 0.000000 2.758639 4.082531 0.000000 4.670218 2.468333 2.454440 0.000000 4.787561 1.399865 4.633933 3.634663 0.000000 1.927696 6.464250 2.972689 5.388197 6.481218 0.000000 2.804952 2.248914 2.411575 2.500479 2.308815 4.267667 0.000000 1.808470 3.568462 1.360571 2.861882 3.727809 2.896978 1.426210 0.000000 2.846373 6.907888 3.381788 5.689633 7.009439 1.536008 4.828080 3.514894 0.000000 2.791682 7.687538 4.409921 6.790224 7.537018 1.537247 5.456290 4.185887 2.575079 0.000000 4.109405 1.379422 2.723376 1.366415 2.310040 5.285465 1.438553 2.421922 5.711900 6.591094 0.000000 3.472195 2.193885 3.829691 3.614716 1.361257 5.245248 1.435803 2.683662 5.841668 6.232136 2.283969 0.000000 4.034939 3.600443 1.376270 1.359527 4.530692 4.327420 2.732015 2.355044 4.592150 5.759830 2.264278 4.116971 0.000000 2.438078 6.259691 2.464439 4.882648 6.472195 1.103012 4.192890 2.787984 2.176776 2.199982 4.992833 5.345696 3.716603 0.000000 3.837590 7.842482 4.071904 6.397178 8.033565 2.171547 5.805391 4.444544 1.107394 2.830376 6.587480 6.889469 5.187137 2.545622 0.000000 3.032027 6.249727 2.794008 4.896895 6.501466 2.186463 4.346936 3.124177 1.102226 3.526553 5.033238 5.461250 3.828086 2.487017 1.788170 0.000000 3.046915 7.271574 4.172581 6.353036 7.199505 2.193355 5.184735 4.018001 1.104531 2.841796 6.196382 5.989812 5.387591 3.101202 1.791386 1.796301 0.000000 3.793081 8.552608 4.977485 7.415398 8.507556 2.167287 6.348426 5.002966 2.815045 1.106000 7.379912 7.229835 6.267623 2.568711 2.618605 3.818541 3.177913 0.000000 2.963956 7.655298 4.636522 6.887761 7.453164 2.198863 5.480653 4.319644 3.534134 1.103476 6.623866 6.168364 5.939397 2.530002 3.833408 4.367690 3.858777 1.790207 0.000000 2.993159 8.039231 5.071570 7.388335 7.728859 2.198789 5.792603 4.636052 2.851445 1.105343 7.041488 6.381447 6.446709 3.121312 3.208329 3.859480 2.672697 1.785036 1.792348 0.000000 3.421694 3.224940 4.506686 4.655578 2.117841 5.327982 2.287340 3.210664 5.977795 6.103411 3.352757 1.087993 5.017996 5.606768 7.056660 5.762974 5.964047 7.163935 6.001653 6.090635 0.000000 6.050567 1.017833 4.867305 2.862365 2.097189 7.405860 3.246023 4.512021 7.804175 8.658364 2.161178 3.152352 4.158919 7.140408 8.705381 7.083996 8.195000 9.496180 8.619677 9.038088 4.129184 0.000000 4.856538 4.527935 2.098187 2.091844 5.562928 4.770918 3.825148 3.320677 4.900723 6.184934 3.261166 5.208387 1.093745 4.021790 5.286147 4.106039 5.802657 6.521192 6.410875 6.960136 6.110078 4.946060 0.000000 1.5424869 0.4225559 0.3503357 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= 154 154 154 154 154 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 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= 5253 NPrTT= 26408 LenC2= 4832 LenP2D= 16147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.49D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.906448185448 -926.930270629548 -0.023822444101 -927.086997466938 -0.156726837389 -927.094217969557 -0.007220502619 -927.117880444771 -0.023662475214 -927.119846595173 -0.001966150403 -927.120060819754 -0.000214224580 -927.120081449098 -0.000020629344 -927.120086617616 -0.000005168518 -927.120083472065 0.000003145551 -927.120083570014 -0.000000097948 -927.120083554249 0.000000015765 -927.120083652768 -0.000000098519 -927.120083658270 -0.000000005502 -927.120083658497 -0.000000000227 -927.120083658532 -0.000000000034 -927.120083658513 0.000000000019 -927.120083659 17 9.239335000055e+02 -3.901214415338e+03 1.188118903363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96303235e-01 6.64511944e-02 -1.14406398e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003706268 -0.029499929 0.013984655 -0.023746848 0.013295665 -0.006284954 0.005703049 0.019733793 -0.006091268 0.013144392 -0.005785091 0.002949454 0.014261616 -0.025597132 0.009591779 -0.003045919 0.015576518 0.002374034 0.024017625 0.000904053 0.001537163 0.005519584 0.009050208 -0.003318925 0.000293993 0.006385799 -0.015381738 -0.014929466 -0.000278579 0.006507152 -0.009839416 0.006970420 -0.003108720 -0.005362140 0.016461672 -0.005818433 -0.011223072 -0.003627957 0.000472599 0.001403911 -0.009346925 -0.002884411 -0.005355576 0.003482459 0.000057382 0.002295399 0.001167167 0.000929787 -0.000760935 -0.005923004 0.001282551 -0.002677810 0.003212086 -0.002307492 0.001999086 0.000468419 0.003394207 0.001548589 -0.004450099 -0.002753705 0.003049774 -0.006415873 0.002374173 0.005899119 0.000085646 0.000440715 0.001511311 -0.005869317 0.002053995 0.029499929 0.009324838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -927.127688639805 -927.128685117925 -0.000996478120 -927.128683331177 0.000001786748 -927.128689372783 -0.000006041606 -927.128724526920 -0.000035154137 -927.128723960440 0.000000566480 -927.128724743875 -0.000000783435 -927.128724792782 -0.000000048907 -927.128724808545 -0.000000015763 -927.128724810808 -0.000000002263 -927.128724810844 -0.000000000035 -927.128724810838 0.000000000006 -927.128724811 12 9.235963908740e+02 -3.883003652671e+03 1.179237417610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 V V V V V V V V -88.102064 -14.084682 -14.052164 -14.021394 -14.016401 -9.995363 -9.994268 -9.978077 -9.947342 -9.945545 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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0.69586 0.87010 0.92120 0.91892 0.13487 0.20533 0.20498 1.17432 0.81410 0.77120 0.24513 0.86008 0.89585 0.82756 0.09073 0.03424 0.18005 1.17435 0.81411 0.76192 0.56057 0.84165 0.94661 0.81761 0.10579 0.15942 0.21998 1.17448 0.81420 0.78362 0.47306 0.83988 0.94223 0.76990 0.20204 0.16080 0.20333 0.50740 0.19510 0.50826 0.28062 0.50853 0.23339 0.50840 0.27273 0.50771 0.27166 0.50891 0.25390 0.50865 0.27012 0.51012 0.21381 0.48588 0.16651 0.51475 0.23567 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 S N N N N C C C C C C C C H H H H H H H H H H 0.213094 -0.383502 -0.021899 -0.015791 0.005927 -0.317269 0.238854 -0.301077 -0.634304 -0.663135 0.106745 -0.402007 -0.363527 0.297498 0.211119 0.258086 0.218869 0.220630 0.237191 0.221230 0.276076 0.347617 0.249576 0.00000 -7.00558035e-01 1.33642390e-01 -1.32533271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7806 0.3397 -0.3369 1.8438 -73.0525 -87.4295 -85.5892 1.9850 0.6109 0.7056 8.9713 -5.4058 -3.5655 1.9850 0.6109 0.7056 39.5214 56.6907 16.5092 -5.1797 32.4743 1.0410 10.5131 20.5784 4.0121 6.4319 -2753.0465 -734.4853 -358.4525 31.4131 -155.9724 -22.7528 89.6021 -178.0829 110.9900 -744.7679 -595.2971 -188.4939 68.9485 -61.6006 -5.3796 0 -927.1287248 9.715E-9 1.374E-4 6.6699095,-4.0190594,-2.6508502,1.4758006,0.4542077,0.5245706 C01 [X(C8H10N4S1)] -0.700558 0.1336424 -0.1325333 @ 0.000221350 -0.000013650 0.000045797 -0.000138041 -0.000208241 0.000068004 -0.000064690 0.000157482 -0.000072490 -0.000127665 -0.000060557 -0.000020829 -0.000170948 0.000210009 -0.000144579 0.000002616 0.000163622 -0.000094692 0.000230246 0.000012963 -0.000039332 -0.000581935 -0.000172698 -0.000028848 -0.000004282 0.000053721 0.000293025 0.000355482 0.000076619 -0.000082134 0.000031461 0.000064956 0.000001531 0.000379009 -0.000128481 0.000157357 0.000151334 0.000058166 0.000101286 -0.000060026 -0.000054848 -0.000014456 -0.000054207 0.000053657 -0.000100118 0.000078660 0.000040718 -0.000055050 -0.000017361 -0.000110585 -0.000088951 -0.000086284 0.000016127 -0.000003558 -0.000032745 0.000005857 0.000105911 -0.000062522 -0.000110530 -0.000010919 -0.000125342 -0.000016862 -0.000003542 0.000088301 0.000032180 0.000001265 -0.000012410 -0.000069625 -0.000014678 184.17739999999992 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CC3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2;s1;;s1s3s7;s6;s6;s2s4s7;s5s7;s3s4;s6;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231438 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17739999999992 0 1 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CC3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2;s1;;s1s3s7;s6;s6;s2s4s7;s5s7;s3s4;s6;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28853.inp" -scrdir="/scratch/" chk=000231438-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 000231438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.000647 0.000145 0.026268 0.007746 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.121369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.0411121647 158 364 158 51 51 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 0 184.17739999999992 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CC3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2;s1;;s1s3s7;s6;s6;s2s4s7;s5s7;s3s4;s6;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.047857 0.000000 2.758640 4.082531 0.000000 4.670219 2.468333 2.454439 0.000000 4.787561 1.399865 4.633932 3.634663 0.000000 1.927696 6.464250 2.972690 5.388198 6.481218 0.000000 2.804953 2.248914 2.411575 2.500479 2.308815 4.267668 0.000000 1.808470 3.568462 1.360572 2.861883 3.727809 2.896978 1.426211 0.000000 2.846372 6.907887 3.381788 5.689633 7.009438 1.536009 4.828080 3.514894 0.000000 2.791681 7.687538 4.409921 6.790224 7.537018 1.537246 5.456290 4.185886 2.575079 0.000000 4.109406 1.379421 2.723376 1.366415 2.310039 5.285466 1.438553 2.421923 5.711900 6.591094 0.000000 3.472196 2.193885 3.829691 3.614716 1.361257 5.245248 1.435803 2.683662 5.841668 6.232136 2.283969 0.000000 4.034940 3.600442 1.376270 1.359526 4.530692 4.327421 2.732015 2.355045 4.592150 5.759830 2.264279 4.116972 0.000000 2.438078 6.259691 2.464440 4.882648 6.472195 1.103012 4.192890 2.787984 2.176776 2.199982 4.992834 5.345696 3.716604 0.000000 3.837591 7.842482 4.071904 6.397178 8.033565 2.171547 5.805392 4.444544 1.107394 2.830376 6.587481 6.889469 5.187138 2.545622 0.000000 3.032027 6.249726 2.794008 4.896895 6.501466 2.186464 4.346936 3.124177 1.102226 3.526553 5.033238 5.461250 3.828086 2.487017 1.788170 0.000000 3.046915 7.271574 4.172582 6.353037 7.199505 2.193356 5.184736 4.018001 1.104531 2.841796 6.196382 5.989813 5.387592 3.101202 1.791386 1.796301 0.000000 3.793081 8.552608 4.977485 7.415397 8.507556 2.167286 6.348426 5.002966 2.815045 1.106000 7.379912 7.229835 6.267624 2.568710 2.618606 3.818542 3.177914 0.000000 2.963956 7.655297 4.636522 6.887760 7.453164 2.198862 5.480653 4.319643 3.534134 1.103476 6.623866 6.168364 5.939398 2.530002 3.833408 4.367690 3.858777 1.790207 0.000000 2.993158 8.039231 5.071571 7.388336 7.728859 2.198789 5.792604 4.636052 2.851446 1.105343 7.041489 6.381448 6.446710 3.121312 3.208330 3.859481 2.672697 1.785037 1.792348 0.000000 3.421694 3.224940 4.506686 4.655578 2.117841 5.327982 2.287340 3.210663 5.977795 6.103411 3.352757 1.087994 5.017997 5.606768 7.056660 5.762973 5.964047 7.163935 6.001653 6.090635 0.000000 6.050568 1.017834 4.867305 2.862366 2.097189 7.405861 3.246023 4.512022 7.804175 8.658365 2.161178 3.152352 4.158919 7.140408 8.705382 7.083996 8.195001 9.496180 8.619677 9.038089 4.129184 0.000000 4.856539 4.527935 2.098187 2.091843 5.562927 4.770919 3.825148 3.320678 4.900724 6.184935 3.261166 5.208388 1.093745 4.021791 5.286148 4.106039 5.802658 6.521193 6.410875 6.960137 6.110079 4.946061 0.000000 C8H10N4S 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 0 184.17739999999992 AuxInfo=1/0/N:9,10,12,13,6,7,11,8,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2CC3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2;s1;;s1s3s7;s6;s6;s2s4s7;s5s7;s3s4;s6;s9;s9;s9;s10;s10;s10;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5424868 0.4225559 0.3503357 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= 5253 NPrTT= 26408 LenC2= 4832 LenP2D= 16147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.49D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.920780377681 -926.934243881359 -0.013463503678 -927.093312462007 -0.159068580647 -927.103019060317 -0.009706598310 -927.127110874280 -0.024091813963 -927.128528712869 -0.001417838589 -927.128693359925 -0.000164647056 -927.128721687391 -0.000028327466 -927.128726867876 -0.000005180485 -927.128760388228 -0.000033520352 -927.128760463766 -0.000000075539 -927.128760453254 0.000000010513 -927.128760569594 -0.000000116341 -927.128760577871 -0.000000008276 -927.128760578362 -0.000000000491 -927.128760578420 -0.000000000058 -927.128760578434 -0.000000000014 -927.128760578 17 9.235962275271e+02 -3.883003156141e+03 1.179237055871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 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= 7.58D-15 1.39D-09 XBig12= 4.87D+02 1.64D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.14D+02 2.56D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.00D+00 9.70D-02. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 7.92D-04 3.82D-03. 50 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.96D-07 5.60D-05. 11 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 2.55D-11 5.37D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.94D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.831 1.584 135.768 -1.780 -3.640 69.760 384.317 -1.981 304.006 -6.686 -16.493 107.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT896.300S Wed Jan 3 12:04:27 2018 -88.10207 -14.08467 -14.05217 -14.02140 -14.01640 -9.99537 -9.99427 -9.97808 -9.94735 -9.94555 -9.94012 -9.90037 -9.89256 -7.70358 -5.72650 -5.72100 -5.71407 -0.98320 -0.91736 -0.83958 -0.76926 -0.75808 -0.73963 -0.67974 -0.62901 -0.61173 -0.60466 -0.57281 -0.52767 -0.51217 -0.47732 -0.45635 -0.42807 -0.42696 -0.41160 -0.40469 -0.39524 -0.37874 -0.36544 -0.35026 -0.34066 -0.32120 -0.31446 -0.31005 -0.28331 -0.26894 -0.26040 -0.25135 -0.24458 -0.21968 -0.21023 -0.09365 -0.05577 -0.01835 -0.01410 0.02148 0.05459 0.07958 0.09672 0.10259 0.10846 0.11353 0.12105 0.13688 0.13717 0.15122 0.16175 0.16450 0.17392 0.17691 0.18673 0.19751 0.20778 0.23257 0.23733 0.24143 0.24318 0.25558 0.26503 0.26901 0.27575 0.28535 0.29542 0.31142 0.31339 0.32107 0.32930 0.34148 0.35089 0.36146 0.36430 0.37855 0.38759 0.40664 0.41092 0.42775 0.44390 0.46147 0.47638 0.48332 0.50393 0.50891 0.53160 0.54215 0.55095 0.56859 0.58769 0.60462 0.62199 0.63424 0.67602 0.68074 0.69548 0.69755 0.72036 0.77979 0.81056 0.83252 0.84324 0.85117 0.90359 0.91592 0.94686 0.96557 0.99662 1.02286 1.04277 1.05647 1.08178 1.10375 1.12052 1.13270 1.14478 1.17150 1.17998 1.24070 1.28512 1.31226 1.38385 1.44019 1.46752 5.12544 5.15914 5.27732 7.46924 22.31731 22.46345 22.48625 22.54829 22.59280 22.62361 22.63212 22.69920 31.40305 31.45825 31.51539 31.52287 191.72737 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 S N N N N C C C C C C C C H H H H H H H H H H 0.213077 -0.383440 -0.021806 -0.015588 0.005901 -0.317336 0.238938 -0.301079 -0.634258 -0.663141 0.106499 -0.402020 -0.363629 0.297503 0.211114 0.258080 0.218857 0.220643 0.237204 0.221238 0.276091 0.347605 0.249549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N N N C C C C C C C C 0.213077 -0.035835 -0.021806 -0.015588 0.005901 -0.019833 0.238938 -0.301079 0.053793 0.015943 0.106499 -0.125930 -0.114081 0.00000 7.10394769e-01 1.47445007e-01 -7.64458201e-03 1.97831149e+02 1.58439809e+00 1.35767632e+02 -1.77990230e+00 -3.63984501e+00 6.97596669e+01 -0.0025 -0.0016 -0.0010 3.6343 5.7930 10.8421 42.6553 51.9922 103.0659 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 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