Gaussian 09 GINC-KIMIK2020 CBGUSER 000229862 EM64L-G09RevD.01 5-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 187.56539999999995 0 1 AuxInfo=1/0/N:9,8,6,7,11,12,10,13,1,5,2,4,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2N2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s10;s1s4s11;s3s4s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32727.inp" -scrdir="/scratch/" chk=000229862.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 000229862 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 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 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 R25 R26 1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 7 10 20 10 13 12 13 13 25 26 7 8 14 15 16 17 9 18 19 21 22 23 11 12 24 1.7285 1.4844 1.3753 1.0188 1.388 1.3779 1.3518 1.3979 1.3809 1.0092 1.0078 1.5344 1.5353 1.1086 1.1086 1.1158 1.1157 1.5261 1.1084 1.1085 1.0963 1.0967 1.0963 1.4243 1.393 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 7 7 10 10 12 13 13 25 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 8 8 8 21 21 22 2 2 3 10 10 12 1 1 4 3 3 4 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 20 20 13 13 25 26 26 8 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 21 22 23 22 23 23 3 11 11 12 24 24 4 11 11 4 5 5 122.5757 118.4131 119.0111 116.4964 115.1704 119.2705 119.5066 118.129 110.6663 110.4007 110.401 109.672 109.6797 105.9112 110.0404 109.404 109.4234 110.4553 110.4529 107.0076 111.4376 110.0044 110.0017 109.6508 109.6483 105.9494 111.8013 111.096 111.8048 107.244 107.3947 107.2475 114.6425 123.8502 121.5067 116.5026 122.1114 121.386 116.2961 118.752 124.9513 125.343 117.8473 116.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 10 10 10 20 20 20 7 7 20 20 13 13 10 10 13 13 12 12 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 2 2 3 3 10 10 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 16 17 6 16 17 3 11 3 11 2 11 4 5 1 11 3 5 3 4 3 4 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 12 24 12 24 1 4 1 4 179.4267 -59.0472 57.891 -0.6654 120.8607 -122.2011 -179.6416 0.1027 0.451 -179.8048 -179.3167 0.9325 -2.0775 176.1729 179.6775 -0.6167 1.9175 -176.3495 170.8504 -10.7483 11.0974 -170.5013 -179.9718 59.1312 -59.0521 58.4173 -62.4796 179.337 -58.3512 -179.2481 62.5685 -179.9781 58.1902 -58.1514 -57.9391 -179.7708 63.8876 57.9774 -63.8544 179.8041 60.2471 -179.9824 -60.2051 -177.7166 -57.9461 61.8312 -61.784 57.9865 177.7638 -179.5397 0.3856 0.1876 -179.8871 179.3496 -0.3495 -0.5763 179.7246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5183 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.95D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00311 0.00421 0.00572 0.01126 0.01251 0.01823 0.01880 0.01906 0.01944 0.01980 0.02019 0.02156 0.02228 0.03526 0.03528 0.04249 0.04812 0.04848 0.04946 0.05472 0.05524 0.05553 0.08234 0.08342 0.08909 0.12142 0.12202 0.12619 0.14280 0.15954 0.16000 0.16000 0.16001 0.16023 0.16156 0.19115 0.21670 0.21910 0.21934 0.22919 0.24334 0.24837 0.25007 0.25106 0.25299 0.26790 0.29111 0.29308 0.30374 0.31997 0.32053 0.32746 0.32756 0.32765 0.32799 0.34047 0.34091 0.34274 0.34929 0.36084 0.40074 0.44130 0.44810 0.45196 0.46165 0.46370 0.48124 0.48878 0.50077 0.52079 0.53240 RFO step: Lambda=-4.96177672D-07. 1 2 0.00098083 0.00000076 0.00000756 0.00000754 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A42 A43 A44 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 D55 D56 D57 3.46631 2.77446 2.59561 1.93123 2.59845 2.57770 2.53062 2.61388 2.59764 1.92017 1.91949 2.91223 2.91963 2.09637 2.09626 2.09895 2.09876 2.91685 2.09519 2.09518 2.09017 2.08789 2.09017 2.71032 2.64979 2.05684 2.17821 2.08627 2.01870 2.03652 2.00124 2.07507 2.08253 2.12556 1.96063 1.90822 1.90826 1.90854 1.90871 1.86713 1.93241 1.92180 1.92111 1.90983 1.90979 1.86774 1.96524 1.90751 1.90752 1.91144 1.91154 1.85746 1.93872 1.94174 1.93867 1.88099 1.88004 1.88101 2.02446 2.13422 2.12450 2.00477 2.14784 2.13057 2.03135 2.05397 2.19786 2.20149 2.05460 2.02710 3.13931 -1.02954 1.02550 -0.00592 2.10840 -2.11974 3.14109 -0.00054 0.00302 -3.13861 3.14136 -0.00020 -0.00053 3.14025 3.14138 -0.00036 0.00080 -3.13999 3.13784 -0.00448 0.00505 -3.13728 3.14153 1.02014 -1.02116 1.01944 -1.10195 3.13994 -1.01932 -3.14071 1.10118 -3.14138 1.01344 -1.01288 -1.01946 3.13536 1.10903 1.01974 -1.10863 -3.13495 1.04659 -3.14112 -1.04565 -3.11045 -1.01498 1.08049 -1.07963 1.01584 3.11132 -3.14100 0.00111 0.00056 -3.14052 3.14118 -0.00026 -0.00093 3.14082 -0.00022 0.00013 -0.00006 -0.00005 0.00010 -0.00014 -0.00004 0.00003 -0.00019 0.00003 0.00005 -0.00007 0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00005 0.00005 -0.00010 0.00013 0.00004 -0.00005 -0.00001 0.00006 -0.00004 -0.00005 0.00004 0.00002 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00010 -0.00001 -0.00009 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00067 0.00028 -0.00001 -0.00009 0.00021 0.00013 0.00002 0.00026 -0.00008 -0.00003 -0.00003 -0.00015 -0.00014 0.00000 0.00000 0.00005 0.00006 -0.00018 0.00000 0.00000 -0.00009 -0.00006 -0.00009 -0.00013 -0.00004 -0.00008 -0.00042 -0.00015 0.00056 0.00002 0.00003 0.00028 0.00018 -0.00032 -0.00019 0.00012 0.00011 0.00006 0.00005 -0.00014 -0.00003 -0.00016 -0.00010 0.00015 0.00011 0.00003 -0.00009 0.00007 0.00007 0.00002 0.00002 -0.00009 0.00010 0.00003 0.00010 -0.00011 -0.00003 -0.00011 -0.00012 0.00014 -0.00002 0.00010 -0.00017 0.00007 0.00005 -0.00005 0.00000 -0.00013 0.00010 0.00005 0.00016 0.00022 0.00011 0.00031 0.00037 0.00025 -0.00006 0.00002 -0.00020 -0.00012 0.00007 -0.00001 -0.00007 0.00030 -0.00008 -0.00005 0.00010 -0.00027 0.00033 0.00067 -0.00078 -0.00044 0.00012 0.00024 0.00005 0.00009 0.00021 0.00002 0.00013 0.00025 0.00006 -0.00001 -0.00002 0.00001 0.00006 0.00005 0.00008 -0.00005 -0.00007 -0.00004 0.00004 -0.00001 -0.00006 0.00008 0.00003 -0.00002 0.00000 -0.00005 -0.00010 -0.00003 -0.00014 0.00005 -0.00005 0.00001 -0.00002 0.00012 0.00009 -0.00049 0.00023 -0.00012 -0.00006 0.00011 -0.00038 -0.00012 -0.00005 -0.00036 0.00004 0.00010 -0.00016 0.00013 0.00002 0.00005 -0.00017 -0.00012 0.00003 0.00004 0.00004 0.00017 0.00018 0.00018 -0.00018 0.00028 0.00014 0.00002 -0.00005 0.00004 -0.00021 -0.00024 0.00011 0.00010 -0.00019 0.00024 -0.00002 -0.00005 -0.00006 -0.00011 -0.00002 0.00014 -0.00029 -0.00013 0.00005 0.00004 0.00019 0.00029 -0.00012 -0.00012 -0.00001 -0.00001 -0.00005 -0.00002 0.00012 -0.00002 -0.00005 0.00002 -0.00005 -0.00004 0.00006 -0.00001 0.00006 0.00001 -0.00007 0.00005 0.00001 -0.00006 0.00046 -0.00007 -0.00039 0.00090 0.00087 0.00085 0.00155 0.00152 0.00150 0.00011 0.00001 -0.00052 -0.00062 -0.00003 0.00006 0.00030 0.00066 0.00000 0.00026 -0.00046 -0.00081 0.00171 0.00204 -0.00218 -0.00186 0.00021 0.00045 0.00017 0.00014 0.00038 0.00010 0.00020 0.00044 0.00015 0.00003 -0.00007 0.00012 0.00013 0.00003 0.00022 0.00001 -0.00009 0.00011 -0.00005 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00008 -0.00007 -0.00007 -0.00013 -0.00018 -0.00023 -0.00028 0.00032 0.00006 0.00037 0.00011 -0.00116 0.00051 -0.00013 -0.00015 0.00032 -0.00025 -0.00009 0.00021 -0.00044 0.00001 0.00006 -0.00031 -0.00001 0.00002 0.00006 -0.00012 -0.00006 -0.00016 0.00004 0.00004 0.00009 0.00012 0.00009 -0.00031 0.00024 0.00006 -0.00040 -0.00020 0.00060 -0.00019 -0.00020 0.00035 0.00023 -0.00055 0.00005 0.00010 0.00006 0.00000 -0.00007 -0.00016 0.00011 -0.00045 -0.00023 0.00020 0.00015 0.00023 0.00020 -0.00005 -0.00005 0.00002 0.00000 -0.00014 0.00008 0.00014 0.00008 -0.00015 -0.00001 -0.00015 -0.00017 0.00020 -0.00003 0.00016 -0.00017 0.00001 0.00010 -0.00004 -0.00006 0.00032 0.00002 -0.00035 0.00106 0.00109 0.00095 0.00186 0.00189 0.00175 0.00004 0.00003 -0.00072 -0.00074 0.00004 0.00005 0.00023 0.00097 -0.00009 0.00021 -0.00036 -0.00108 0.00205 0.00271 -0.00296 -0.00230 0.00034 0.00070 0.00022 0.00023 0.00059 0.00012 0.00033 0.00069 0.00022 0.00003 -0.00009 0.00013 0.00019 0.00007 0.00029 -0.00004 -0.00016 0.00007 -0.00001 -0.00005 -0.00010 0.00007 0.00003 -0.00002 -0.00008 -0.00013 -0.00017 -0.00016 -0.00032 -0.00018 -0.00034 0.00034 0.00004 0.00049 0.00020 3.46514 2.77497 2.59548 1.93107 2.59877 2.57745 2.53053 2.61408 2.59721 1.92018 1.91955 2.91192 2.91962 2.09640 2.09632 2.09884 2.09870 2.91669 2.09523 2.09522 2.09026 2.08800 2.09026 2.71001 2.65003 2.05690 2.17781 2.08606 2.01930 2.03633 2.00103 2.07541 2.08276 2.12501 1.96068 1.90833 1.90831 1.90854 1.90864 1.86698 1.93253 1.92135 1.92088 1.91003 1.90994 1.86797 1.96544 1.90746 1.90747 1.91146 1.91155 1.85732 1.93880 1.94188 1.93875 1.88083 1.88003 1.88085 2.02429 2.13442 2.12447 2.00492 2.14768 2.13058 2.03145 2.05393 2.19780 2.20181 2.05462 2.02675 3.14038 -1.02845 1.02645 -0.00406 2.11029 -2.11799 3.14114 -0.00051 0.00229 -3.13935 3.14139 -0.00015 -0.00029 3.14122 3.14130 -0.00016 0.00044 -3.14107 3.13989 -0.00177 0.00209 -3.13958 -3.14132 1.02084 -1.02093 1.01967 -1.10136 3.14006 -1.01900 -3.14003 1.10139 -3.14135 1.01335 -1.01275 -1.01927 3.13543 1.10933 1.01970 -1.10878 -3.13488 1.04658 -3.14117 -1.04575 -3.11038 -1.01495 1.08048 -1.07971 1.01572 3.11114 -3.14116 0.00079 0.00038 -3.14086 3.14151 -0.00022 -0.00044 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000044 0.003922 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.747523e-07 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 R25 R26 1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 7 10 20 10 13 12 13 13 25 26 7 8 14 15 16 17 9 18 19 21 22 23 11 12 24 1.8343 1.4682 1.3735 1.022 1.375 1.3641 1.3391 1.3832 1.3746 1.0161 1.0157 1.5411 1.545 1.1094 1.1093 1.1107 1.1106 1.5435 1.1087 1.1087 1.1061 1.1049 1.1061 1.4342 1.4022 1.0884 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 7 10 10 12 13 13 25 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 8 8 8 21 21 22 2 2 3 10 10 12 1 1 4 3 3 4 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 20 20 13 13 25 26 26 8 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 21 22 23 22 23 23 3 11 11 12 24 24 4 11 11 4 5 5 124.8024 119.5342 115.6631 116.684 114.6623 118.8926 119.3199 121.7855 112.3358 109.3332 109.3351 109.3511 109.3609 106.9789 110.7192 110.1109 110.0713 109.4252 109.4228 107.0138 112.6 109.2925 109.2929 109.5174 109.5232 106.4245 111.0804 111.2536 111.0779 107.7725 107.7186 107.7737 115.993 122.282 121.725 114.8646 123.0624 122.0729 116.388 117.684 125.9279 126.1361 117.7196 116.1442 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D54 D55 D56 10 10 10 20 20 20 7 7 20 20 13 13 10 10 13 13 12 12 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 2 2 3 3 10 10 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 6 16 17 6 16 17 3 11 3 11 2 11 4 5 1 11 3 5 3 4 3 4 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 12 24 12 24 1 4 1 179.8694 -58.9885 58.7567 -0.3395 120.8026 -121.4522 179.9713 -0.0309 0.1729 -179.8293 179.9864 -0.0114 -0.0302 179.9232 179.9879 -0.0209 0.0458 -179.9082 179.7852 -0.2567 0.2891 -179.7528 -180.0035 58.4498 -58.5079 58.4097 -63.137 179.9053 -58.4029 -179.9497 63.0927 -179.9876 58.0661 -58.0337 -58.411 179.6427 63.5429 58.4265 -63.5197 -179.6196 59.9652 -179.9729 -59.9112 -178.2159 -58.154 61.9078 -61.8583 58.2036 178.2653 -179.9658 0.0639 0.0319 -179.9384 179.9762 -0.0149 -0.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,11,12,10,13,1,5,2,4,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2N2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s10;s1s4s11;s3s4s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.161218 0.000000 4.500328 2.325891 0.000000 2.624060 4.181045 2.465996 0.000000 4.988502 4.687806 2.362896 2.366658 0.000000 7.023890 2.473623 4.777127 6.568188 7.130895 0.000000 5.489662 1.484413 3.727305 5.181122 6.069476 1.534375 0.000000 7.708693 3.833579 6.158344 7.696582 8.519687 1.535275 2.524705 0.000000 9.214227 5.003043 7.301551 9.051535 9.648662 2.529559 3.885679 1.526090 0.000000 3.995466 1.375276 1.388001 2.807968 3.611371 3.785251 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-0.68824 -0.25477 0.02767 0.07138 -0.02531 0.01526 -0.01884 -0.03756 0.20658 -0.28034 -0.06144 -0.34941 -0.49006 0.34893 -0.32585 -0.38806 -0.10297 0.00913 -0.01684 -0.03467 -0.03619 -0.03932 0.04088 -0.01039 -0.02598 -0.00421 -0.00633 -0.00452 0.01113 -0.01669 -0.00589 -0.01230 0.02691 -0.00668 1 Cl 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 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22403 0.97456 1.00958 1.09240 0.90884 1.80152 1.78545 1.80176 0.22695 0.22810 0.22760 0.91315 0.70966 0.90865 0.90712 0.57008 0.95633 1.15910 0.83118 0.81782 0.72403 0.94773 0.97219 1.20095 0.09186 0.15321 0.47118 1.15967 0.83045 0.87611 0.73547 0.91327 1.09534 0.93825 -0.04035 0.30114 0.32976 1.15969 0.83041 0.87958 0.73047 1.12200 0.89488 0.92753 0.27012 -0.09457 0.31251 1.15907 0.83134 0.82523 0.72398 0.98156 0.97557 1.19878 0.17164 0.17049 0.53676 1.17428 0.81421 0.72271 0.63223 0.85933 0.88285 0.92481 0.05620 0.15349 0.20209 1.17434 0.81426 0.73116 0.63599 0.81761 0.85774 0.94891 0.04708 0.10743 0.20408 1.17428 0.81430 0.72461 0.60074 0.85881 0.88155 0.92258 0.03849 0.13579 0.18793 1.17422 0.81435 0.72600 0.67650 0.88513 0.91138 0.92447 0.15447 0.20667 0.22637 1.17445 0.81422 0.78184 0.22678 0.85277 0.91653 0.77159 -0.09385 0.09444 0.19053 1.17418 0.81425 0.74089 0.44933 0.90607 0.90886 0.87008 -0.03772 0.14626 0.28867 1.17439 0.81404 0.76240 0.56379 0.93356 0.82640 0.80826 0.16783 -0.08343 0.23452 1.17448 0.81437 0.78377 0.25754 0.86935 0.86123 0.77951 0.17037 0.13716 0.19350 0.51229 0.27825 0.51227 0.27802 0.51136 0.27143 0.51135 0.27165 0.51367 0.28652 0.51365 0.28645 0.49147 0.18862 0.51442 0.27096 0.51448 0.26155 0.51444 0.27101 0.51510 0.22305 0.49326 0.17928 0.49496 0.18281 -3.9508 2.3001 0.4560 4.5943 -78.3896 -81.3156 -87.4590 11.9871 1.9004 1.1761 3.9985 1.0725 -5.0709 11.9871 1.9004 1.1761 -17.1623 83.6830 2.9196 7.1763 74.3707 8.3526 -10.9987 17.1451 3.8261 4.4314 -4804.1788 -1093.7525 -116.7634 417.8606 47.4166 246.6308 4.8284 18.0423 -1.8276 -933.9729 -866.5419 -220.9677 16.0181 16.9573 44.4810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,11,12,10,13,1,5,2,4,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2N2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s10;s1s4s11;s3s4s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.237594 0.000000 4.583019 2.330837 0.000000 2.709504 4.171749 2.449326 0.000000 5.047328 4.674886 2.344050 2.340603 0.000000 7.123729 2.476179 4.778812 6.574760 7.113231 0.000000 5.582668 1.468181 3.725625 5.186181 6.052012 1.541087 0.000000 7.848148 3.855264 6.186041 7.743936 8.530053 1.544999 2.563528 0.000000 9.370171 5.045674 7.339992 9.107979 9.665222 2.569513 3.942641 1.543528 0.000000 4.089532 1.373536 1.375041 2.799454 3.584630 3.798187 2.518748 5.067303 6.355373 0.000000 2.778622 2.459253 2.453945 2.441950 4.116239 4.488553 2.977513 5.457898 6.905954 1.434239 0.000000 1.834291 3.677645 2.748805 1.339148 3.535244 5.866186 4.371444 6.859635 8.306195 2.390495 1.402207 0.000000 3.984042 3.567205 1.364061 1.383204 1.374613 6.043179 4.847472 7.381948 8.612673 2.331520 2.741783 2.291811 0.000000 7.563137 2.714699 4.839701 6.793999 7.108323 1.109352 2.176598 2.180261 2.800432 4.034968 4.884287 6.206557 6.139871 0.000000 7.559669 2.714651 4.839113 6.791691 7.107873 1.109293 2.176578 2.180344 2.800685 4.033799 4.882001 6.203885 6.138590 1.783230 0.000000 5.323314 2.123834 4.109155 5.250904 6.346629 2.178805 1.110718 2.794845 4.232717 2.843567 2.960103 4.314047 5.090650 2.527889 3.094181 0.000000 5.318427 2.123258 4.107907 5.247584 6.345577 2.178698 1.110617 2.795230 4.233074 2.841460 2.956175 4.310022 5.088618 3.094105 2.527499 1.785795 0.000000 7.658548 4.146864 6.421694 7.782482 8.739185 2.179037 2.789963 1.108726 2.180654 5.232618 5.442775 6.817347 7.540422 3.094287 2.531371 3.119531 2.561802 0.000000 7.661535 4.146666 6.421880 7.784139 8.739283 2.179040 2.789712 1.108723 2.180727 5.233221 5.444447 6.819389 7.541165 2.531415 3.094324 2.561064 3.119786 1.775866 0.000000 6.099202 1.021960 2.439155 4.676630 4.673904 2.577044 2.163147 4.105030 5.043917 2.036376 3.349638 4.426574 3.797193 2.555032 2.558630 2.892907 2.895491 4.532587 4.530423 0.000000 9.743836 5.209994 7.424765 9.309875 9.707363 2.837728 4.269389 2.198635 1.106072 6.542353 7.208306 8.589557 8.725364 2.615506 3.166867 4.456851 4.801775 3.107648 2.546481 5.077917 0.000000 9.968764 5.982729 8.303861 9.942129 10.642574 3.531654 4.757562 2.199906 1.104861 7.243549 7.651809 9.052280 9.540355 3.814969 3.814971 4.916132 4.916453 2.524583 2.524985 6.072827 1.786100 0.000000 9.741230 5.209633 7.424027 9.308028 9.706669 2.837266 4.269196 2.198603 1.106072 6.541383 7.206685 8.587562 8.724172 3.165903 2.615295 4.801311 4.457084 2.546680 3.107686 5.079222 1.786464 1.786113 0.000000 2.918065 2.772831 3.449971 3.417191 5.204308 4.245728 2.712970 4.937118 6.453446 2.223742 1.088435 2.184423 3.830013 4.770957 4.768648 2.496303 2.492030 4.814968 4.816841 3.779051 6.845145 7.080921 6.843580 0.000000 5.057657 5.577081 3.263169 2.499968 1.016111 8.039919 6.903467 9.420685 10.603017 4.394202 4.682645 3.826942 2.066830 8.061731 8.060147 7.134738 7.132438 9.587993 9.589030 5.650905 10.665092 11.559461 10.663568 5.749454 0.000000 5.972931 4.755170 2.527086 3.268526 1.015749 7.080515 6.203170 8.565473 9.576601 3.892668 4.707389 4.355824 2.070933 6.983087 6.982481 6.590697 6.589441 8.848095 8.848345 4.532828 9.551125 10.600643 9.550230 5.784687 1.775257 0.000000 1.1330762 0.2665105 0.2169482 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5166 LenP2D= 16947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.98D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -990.660917622457 -990.713849174877 -0.052931552420 -990.922166390345 -0.208317215468 -990.922592697939 -0.000426307594 -990.948003928045 -0.025411230106 -990.949277695670 -0.001273767625 -990.949349137886 -0.000071442215 -990.949365571487 -0.000016433602 -990.949368792514 -0.000003221026 -990.949448768045 -0.000079975531 -990.949448859921 -0.000000091875 -990.949448796103 0.000000063818 -990.949448901152 -0.000000105050 -990.949448906357 -0.000000005205 -990.949448906874 -0.000000000517 -990.949448906869 0.000000000005 -990.949448906883 -0.000000000014 -990.949448907 17 9.872602592099e+02 -4.004984383349e+03 1.188796184068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55437784e+00 9.04926660e-01 1.79405021e-01 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 17 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013964489 -0.039279777 -0.000111232 -0.006307452 -0.018111167 0.000016700 0.008573364 -0.005371379 -0.001244879 -0.001138624 0.012717594 -0.001019649 -0.004057335 -0.006990291 0.004890908 0.001817824 -0.002874269 -0.000061853 0.010483292 0.006048077 -0.000091133 -0.000201722 -0.001763707 -0.000077277 -0.006635988 -0.002122176 0.000013504 0.007005238 0.020804995 0.001248472 -0.010378280 0.002114545 -0.000503740 -0.000532023 0.039754714 0.001185944 -0.009651450 -0.010475947 -0.001895808 0.000958293 -0.001230823 -0.001569809 0.000998639 -0.001304020 0.001491992 -0.001756689 0.002098563 0.002493515 -0.001722531 0.002301975 -0.002339432 0.000823970 0.000572010 0.000580960 0.000817535 0.000601840 -0.000556002 0.004581081 0.002218183 -0.000024500 0.000287992 0.003627976 -0.005355254 -0.004825695 -0.003470228 -0.000016732 0.000398214 0.003431239 0.005494408 -0.003829397 -0.004947480 -0.000151106 0.006795489 -0.005631577 -0.001320642 -0.006468235 0.007281132 -0.001077352 0.039754714 0.008364514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.956388858521 -990.956427248651 -0.000038390130 -990.956421549243 0.000005699407 -990.956428787262 -0.000007238019 -990.956428952802 -0.000000165540 -990.956428971612 -0.000000018810 -990.956428974414 -0.000000002802 -990.956428974570 -0.000000000155 -990.956428974623 -0.000000000053 -990.956428974615 0.000000000008 -990.956428975 10 9.870904742695e+02 -3.994637180182e+03 1.183715573839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V -100.690579 -14.026482 -14.015008 -13.994963 -13.991629 -10.007973 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0.645558 0.664111 0.700640 0.706240 0.711717 0.733339 0.756058 0.789747 0.821372 0.828005 0.841771 0.858860 0.899253 0.918159 0.932903 0.954849 0.961796 0.980047 1.006635 1.007088 1.047820 1.068979 1.076826 1.083325 1.109774 1.121350 1.141918 1.165094 1.205408 1.239875 1.287624 1.359463 1.373905 1.454374 1.461174 1.538865 5.887667 5.911089 5.924261 8.836131 22.327453 22.446043 22.493673 22.512734 22.574039 22.628803 22.652949 22.697590 31.455067 31.500230 31.536550 31.570286 217.739182 137.016837 22.045198 22.045965 22.045369 22.045832 15.958660 15.956802 15.957618 15.958937 15.957670 15.954081 15.958943 15.957656 21.398069 20.479071 20.497040 20.497848 1.827802 1.906065 2.000341 2.024492 2.639813 1.489304 1.932444 1.522607 1.588345 1.854356 1.619277 1.326146 1.454738 1.693745 1.535670 0.875929 1.530846 1.480610 1.627330 1.060211 1.073815 1.171311 1.967190 1.284275 1.138562 1.524651 1.347664 1.250006 1.233403 1.051802 2.130366 2.170403 2.169040 1.776056 1.937128 1.597896 1.871834 1.849748 2.797971 1.228936 1.359522 1.088010 1.162790 2.171019 1.087661 1.328387 1.170641 1.220535 1.280394 1.342420 1.677377 0.847424 1.200794 1.233155 1.707117 1.651735 1.333910 1.226969 1.683398 1.757884 1.379731 1.060584 1.213590 1.611214 1.698020 1.077527 2.063167 1.342769 1.359615 1.765856 1.357914 1.784649 1.455049 1.973724 2.037228 1.325375 2.202823 2.580706 1.536973 2.756020 1.998558 2.341803 1.334478 2.786894 2.415789 2.494606 2.733684 2.016252 2.176168 3.516465 2.057710 3.064728 2.108622 2.453083 2.230191 2.373280 2.161527 3.135640 2.353635 2.921669 2.404441 2.796917 2.653830 2.761691 2.905742 2.763552 2.828852 2.843613 3.159620 3.002617 3.043877 2.971116 2.423234 2.771098 2.800481 2.665604 2.644020 2.670252 2.660735 2.522531 3.046566 2.545838 3.024861 2.677633 3.178541 3.138056 3.619975 3.360405 3.782969 4.095949 16.519553 16.518974 16.580782 34.864107 57.404933 57.400891 57.412551 57.400362 57.405410 57.389133 57.372125 57.390967 80.071876 80.070106 80.072701 80.070995 561.939232 9.870904742695D+02 PT814.100S Fri Jan 5 02:27:49 2018 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 24 25 26 Cl N N N N C C C C C C C C H H H H H H H H H H H H H 0.010390 -0.369251 -0.139111 -0.032627 -0.574423 -0.422193 -0.338602 -0.339079 -0.699568 0.270702 -0.260878 -0.201770 -0.041280 0.209459 0.209708 0.217214 0.216993 0.199811 0.199902 0.319912 0.214623 0.223974 0.214549 0.261850 0.327458 0.322238 0.00000 -10.00797 -9.99220 -9.98916 -9.94560 -9.91220 -9.90900 -9.90687 -9.89249 -9.16961 -6.99525 -6.98202 -6.98114 -0.92673 -0.87635 -0.83488 -0.80618 -0.75449 -0.73178 -0.69268 -0.66651 -0.60305 -0.58433 -0.56640 -0.53966 -0.51329 -0.48417 -0.45390 -0.44379 -0.44271 -0.42254 -0.40956 -0.40324 -0.38740 -0.38542 -0.36542 -0.34845 -0.33847 -0.31570 -0.30987 -0.30714 -0.30518 -0.29481 -0.26046 -0.25568 -0.24457 -0.20782 -0.20719 -0.19155 -0.04850 -0.02796 -0.00721 0.05877 0.07014 0.07532 0.08230 0.08981 0.09997 0.11539 0.12122 0.12751 0.13837 0.13996 0.15825 0.16804 0.17176 0.17830 0.18388 0.18986 0.19826 0.22226 0.22325 0.23150 0.23802 0.24518 0.26708 0.26886 0.28074 0.28436 0.28600 0.30356 0.31131 0.31893 0.32379 0.33350 0.34265 0.34292 0.36305 0.36323 0.39375 0.39894 0.40865 0.41091 0.41653 0.44128 0.44617 0.46310 0.46822 0.48367 0.50554 0.51505 0.51952 0.56729 0.58318 0.59106 0.62842 0.63305 0.64556 0.66411 0.70064 0.70624 0.71172 0.73334 0.75606 0.78975 0.82137 0.82801 0.84177 0.85886 0.89925 0.91816 0.93290 0.95485 0.96180 0.98005 1.00664 1.00709 1.04782 1.06898 1.07683 1.08333 1.10977 1.12135 1.14192 1.16509 1.20541 1.23987 1.28762 1.35946 1.37390 1.45437 1.46117 1.53886 5.88767 5.91109 5.92426 8.83613 22.32745 22.44604 22.49367 22.51273 22.57404 22.62880 22.65295 22.69759 31.45507 31.50023 31.53655 31.57029 217.73918 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|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|V|V|V|V -100.69058 -14.02648 -14.01501 -13.99496 -13.99163 -10.00797 -9.99220 -9.98916 -9.94560 -9.91220 -9.90900 -9.90687 -9.89249 -9.16961 -6.99525 -6.98202 -6.98114 -0.92673 -0.87635 -0.83488 -0.80618 -0.75449 -0.73178 -0.69268 -0.66651 -0.60305 -0.58433 -0.56640 -0.53966 -0.51329 -0.48417 -0.45390 -0.44379 -0.44271 -0.42254 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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 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97480 1.01005 1.09100 0.91703 1.80088 1.78462 1.80187 0.22745 0.22879 0.22797 0.89968 0.69107 0.90558 0.92629 0.61946 0.97819 1.15908 0.83118 0.81786 0.72011 0.95026 0.97587 1.20116 0.08444 0.15406 0.46822 1.15962 0.83049 0.87413 0.72046 0.92101 1.10170 0.94424 -0.04830 0.29613 0.32666 1.15965 0.83045 0.87853 0.71953 1.12792 0.90079 0.93402 0.26367 -0.10927 0.31023 1.15906 0.83137 0.82228 0.72365 0.98098 0.97413 1.20202 0.18158 0.17922 0.53556 1.17429 0.81422 0.72250 0.63489 0.85412 0.88102 0.92469 0.05448 0.15487 0.20266 1.17431 0.81428 0.73097 0.63038 0.81815 0.86338 0.95354 0.04437 0.10838 0.20451 1.17430 0.81430 0.72427 0.60797 0.85096 0.87931 0.92251 0.04031 0.13919 0.18486 1.17426 0.81437 0.72475 0.68678 0.87755 0.90526 0.91907 0.15502 0.20464 0.22505 1.17444 0.81423 0.78163 0.22814 0.85646 0.91592 0.77264 -0.08496 0.09520 0.19165 1.17421 0.81427 0.74112 0.46309 0.89886 0.90539 0.86686 -0.05021 0.14190 0.28925 1.17448 0.81405 0.75699 0.60300 0.91819 0.79939 0.79652 0.15890 -0.06819 0.22958 1.17444 0.81436 0.78418 0.23927 0.87636 0.86570 0.78659 0.17118 0.13237 0.18872 0.51213 0.28090 0.51213 0.28056 0.51310 0.26868 0.51312 0.26860 0.51347 0.28813 0.51347 0.28814 0.49064 0.18929 0.51059 0.27816 0.51090 0.26769 0.51059 0.27814 0.51050 0.22763 0.48781 0.17710 0.48922 0.18208 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 24 25 26 Cl N N N N C C C C C C C C H H H H H H H H H H H H H -0.052554 -0.362253 -0.126148 -0.015510 -0.589855 -0.417740 -0.342275 -0.337987 -0.686739 0.254657 -0.244724 -0.182916 -0.033163 0.206963 0.207307 0.218222 0.218279 0.198403 0.198393 0.320071 0.211249 0.221403 0.211267 0.261866 0.335085 0.328699 0.00000 -1.60148213e+00 1.11932937e+00 2.61844850e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0706 2.8451 0.0666 4.9667 -78.9053 -82.6225 -87.4928 13.7281 0.2231 0.0102 4.1016 0.3844 -4.4860 13.7281 0.2231 0.0102 -23.9082 91.2122 2.2712 2.5965 78.0452 1.6589 -12.5380 18.4535 1.2162 -0.0126 -4872.1477 -1130.8902 -116.9091 451.4695 19.1747 280.7739 -7.9808 15.7361 -8.8535 -967.3345 -879.0673 -226.5847 -2.9331 6.7553 51.8739 0 -990.956429 5.947E-9 9.292E-5 3.0494322,0.2857726,-3.3352049,10.2065416,0.1658426,0.007572 C01 [X(C8H13Cl1N4)] -1.6014821 1.1193294 0.0261845 @ -0.000086983 0.000199697 -0.000001739 0.000209863 0.000170477 -0.000038786 0.000200887 0.000111665 -0.000000709 0.000071048 -0.000025569 -0.000006696 -0.000156987 -0.000278192 0.000141164 0.000100878 -0.000090908 -0.000019598 -0.000198039 -0.000100243 0.000001345 -0.000051552 0.000075010 0.000005451 0.000072767 -0.000050020 -0.000002572 -0.000118175 -0.000241831 0.000006092 -0.000100342 0.000162909 -0.000008874 0.000231247 -0.000219210 0.000020233 -0.000145976 0.000133976 -0.000074245 -0.000003844 0.000011777 -0.000002368 -0.000003844 0.000016523 0.000010596 0.000030551 0.000044187 0.000022693 0.000008565 0.000037975 -0.000008132 0.000006213 -0.000006618 0.000005357 0.000005366 -0.000007141 -0.000004966 -0.000026019 -0.000057956 0.000028235 -0.000012589 0.000028737 -0.000037186 -0.000053762 -0.000011082 -0.000000162 -0.000012734 0.000027781 0.000038091 -0.000032863 -0.000026062 0.000011500 0.000039462 0.000036111 -0.000039966 0.000026863 0.000058006 -0.000044758 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,11,12,10,13,1,5,2,4,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2N2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s10;s1s4s11;s3s4s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000229862 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56539999999995 0 1 AuxInfo=1/0/N:9,8,6,7,11,12,10,13,1,5,2,4,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2N2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s10;s1s4s11;s3s4s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-735.inp" -scrdir="/scratch/" chk=000229862-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 000229862 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 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000298 0.000105 0.031521 0.011020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.095414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.8747150162 164 376 164 53 53 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 26 26 26 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 0 0 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,11,12,10,13,1,5,2,4,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2N2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s10;s1s4s11;s3s4s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.237594 0.000000 4.583018 2.330837 0.000000 2.709504 4.171749 2.449326 0.000000 5.047327 4.674886 2.344050 2.340603 0.000000 7.123729 2.476180 4.778813 6.574760 7.113231 0.000000 5.582667 1.468181 3.725625 5.186181 6.052012 1.541087 0.000000 7.848148 3.855265 6.186042 7.743936 8.530054 1.545000 2.563529 0.000000 9.370171 5.045675 7.339992 9.107979 9.665222 2.569513 3.942642 1.543528 0.000000 4.089532 1.373536 1.375041 2.799454 3.584630 3.798187 2.518748 5.067303 6.355374 0.000000 2.778621 2.459253 2.453945 2.441950 4.116238 4.488553 2.977513 5.457899 6.905955 1.434239 0.000000 1.834291 3.677645 2.748805 1.339148 3.535244 5.866186 4.371444 6.859635 8.306195 2.390494 1.402206 0.000000 3.984042 3.567204 1.364061 1.383204 1.374613 6.043180 4.847472 7.381948 8.612673 2.331520 2.741783 2.291811 0.000000 7.563137 2.714700 4.839701 6.793999 7.108324 1.109352 2.176598 2.180261 2.800432 4.034968 4.884287 6.206557 6.139870 0.000000 7.559669 2.714651 4.839113 6.791691 7.107873 1.109292 2.176578 2.180345 2.800685 4.033798 4.882000 6.203884 6.138589 1.783230 0.000000 5.323314 2.123835 4.109156 5.250904 6.346630 2.178806 1.110719 2.794845 4.232717 2.843568 2.960104 4.314047 5.090650 2.527889 3.094181 0.000000 5.318428 2.123259 4.107907 5.247584 6.345577 2.178698 1.110617 2.795230 4.233074 2.841461 2.956175 4.310022 5.088619 3.094104 2.527498 1.785795 0.000000 7.658548 4.146865 6.421694 7.782482 8.739185 2.179037 2.789964 1.108725 2.180654 5.232618 5.442775 6.817347 7.540422 3.094286 2.531371 3.119531 2.561801 0.000000 7.661535 4.146666 6.421880 7.784139 8.739283 2.179040 2.789712 1.108723 2.180727 5.233221 5.444447 6.819389 7.541165 2.531415 3.094324 2.561064 3.119786 1.775865 0.000000 6.099202 1.021961 2.439156 4.676631 4.673905 2.577044 2.163147 4.105030 5.043917 2.036377 3.349639 4.426574 3.797193 2.555032 2.558630 2.892908 2.895491 4.532587 4.530423 0.000000 9.743836 5.209994 7.424765 9.309875 9.707363 2.837728 4.269389 2.198635 1.106073 6.542353 7.208306 8.589557 8.725364 2.615506 3.166867 4.456850 4.801774 3.107648 2.546481 5.077916 0.000000 9.968764 5.982729 8.303861 9.942129 10.642575 3.531655 4.757563 2.199906 1.104862 7.243550 7.651810 9.052280 9.540356 3.814969 3.814972 4.916132 4.916453 2.524583 2.524985 6.072827 1.786101 0.000000 9.741230 5.209634 7.424027 9.308028 9.706670 2.837266 4.269196 2.198603 1.106072 6.541383 7.206685 8.587562 8.724172 3.165903 2.615295 4.801311 4.457083 2.546680 3.107686 5.079222 1.786465 1.786113 0.000000 2.918065 2.772832 3.449971 3.417191 5.204308 4.245729 2.712970 4.937118 6.453446 2.223743 1.088435 2.184423 3.830013 4.770957 4.768648 2.496303 2.492030 4.814968 4.816841 3.779051 6.845145 7.080922 6.843580 0.000000 5.057657 5.577081 3.263169 2.499968 1.016111 8.039919 6.903467 9.420685 10.603018 4.394202 4.682645 3.826942 2.066830 8.061731 8.060147 7.134739 7.132438 9.587994 9.589031 5.650906 10.665091 11.559461 10.663568 5.749454 0.000000 5.972931 4.755169 2.527086 3.268527 1.015749 7.080515 6.203170 8.565473 9.576601 3.892667 4.707389 4.355824 2.070933 6.983086 6.982481 6.590697 6.589440 8.848094 8.848345 4.532828 9.551124 10.600643 9.550230 5.784687 1.775258 0.000000 C8H13ClN4 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 0 0 0 187.56539999999995 AuxInfo=1/0/N:9,8,6,7,11,12,10,13,1,5,2,4,3/CRV:5.3,6.3,7.3,8.3,12.2,13.2/rA:26ClNN2N2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s3;s10;s1s4s11;s3s4s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1330764 0.2665105 0.2169482 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= 5886 NPrTT= 29231 LenC2= 5166 LenP2D= 16947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.98D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -990.680276398004 -990.718056345835 -0.037779947832 -990.923203588187 -0.205147242351 -990.926610587068 -0.003406998881 -990.954480628977 -0.027870041909 -990.956174298472 -0.001693669495 -990.956346215482 -0.000171917010 -990.956366793355 -0.000020577873 -990.956372116121 -0.000005322767 -990.956382363064 -0.000010246943 -990.956382467217 -0.000000104153 -990.956382453381 0.000000013835 -990.956382580340 -0.000000126959 -990.956382590891 -0.000000010551 -990.956382591713 -0.000000000823 -990.956382591739 -0.000000000026 -990.956382591734 0.000000000005 -990.956382592 17 9.870905752523e+02 -3.994637231710e+03 1.183715558850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.16D+02 1.19D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.32D+02 2.04D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 4.62D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 4.99D-04 3.20D-03. 50 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 1.22D-07 3.77D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 7.72D-12 4.01D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.25D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.694 -3.177 142.782 -0.034 0.001 68.638 295.740 -4.515 270.116 -0.082 -0.023 108.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950S Fri Jan 5 02:34:03 2018 -100.69060 -14.02646 -14.01501 -13.99496 -13.99162 -10.00797 -9.99221 -9.98917 -9.94559 -9.91219 -9.90901 -9.90686 -9.89249 -9.16963 -6.99527 -6.98204 -6.98115 -0.92673 -0.87634 -0.83489 -0.80617 -0.75449 -0.73177 -0.69269 -0.66651 -0.60304 -0.58433 -0.56640 -0.53966 -0.51329 -0.48417 -0.45389 -0.44378 -0.44272 -0.42255 -0.40955 -0.40323 -0.38740 -0.38541 -0.36542 -0.34844 -0.33847 -0.31570 -0.30986 -0.30714 -0.30517 -0.29481 -0.26046 -0.25568 -0.24457 -0.20782 -0.20718 -0.19155 -0.04851 -0.02796 -0.00722 0.05878 0.07014 0.07533 0.08231 0.08982 0.09997 0.11539 0.12123 0.12751 0.13837 0.13997 0.15826 0.16804 0.17176 0.17831 0.18388 0.18986 0.19827 0.22225 0.22326 0.23150 0.23804 0.24525 0.26711 0.26886 0.28075 0.28440 0.28600 0.30357 0.31131 0.31894 0.32379 0.33352 0.34264 0.34293 0.36306 0.36321 0.39376 0.39894 0.40865 0.41091 0.41654 0.44127 0.44617 0.46311 0.46823 0.48368 0.50555 0.51507 0.51952 0.56728 0.58317 0.59106 0.62841 0.63307 0.64557 0.66411 0.70067 0.70623 0.71173 0.73338 0.75606 0.78977 0.82141 0.82802 0.84178 0.85889 0.89924 0.91817 0.93290 0.95487 0.96181 0.98006 1.00664 1.00710 1.04784 1.06898 1.07682 1.08333 1.10977 1.12136 1.14191 1.16509 1.20542 1.23989 1.28763 1.35947 1.37391 1.45438 1.46123 1.53888 5.88767 5.91116 5.92425 8.83613 22.32745 22.44605 22.49369 22.51273 22.57405 22.62882 22.65297 22.69758 31.45507 31.50024 31.53655 31.57030 217.73917 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 24 25 26 Cl N N N N C C C C C C C C H H H H H H H H H H H H H -0.052551 -0.362152 -0.126224 -0.015578 -0.589856 -0.417589 -0.342260 -0.337887 -0.686798 0.254573 -0.244853 -0.182860 -0.032996 0.206919 0.207262 0.218201 0.218261 0.198365 0.198355 0.320042 0.211255 0.221410 0.211273 0.261902 0.335087 0.328700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N C C C C C C C C -0.052551 -0.042110 -0.126224 -0.015578 0.073931 -0.003409 0.094201 0.058834 -0.042859 0.254573 0.017049 -0.182860 -0.032996 0.00000 -1.69799332e+00 -9.66596858e-01 -2.17793588e-03 1.80693522e+02 -3.17717814e+00 1.42781782e+02 -3.36892474e-02 6.65046394e-04 6.86383198e+01 -27.6445 -5.9548 -5.8076 -0.0016 -0.0013 0.0016 22.0487 30.4922 55.7864 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 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|A|A|A|A|A|A|A|A|A -3.1624 28.0898 55.7558 101.3125 128.2895 155.6187 162.8029 186.6979 233.1517 240.4300 241.1532 262.2830 340.6087 384.9404 430.7213 457.5709 503.3848 529.5621 531.3136 563.0113 605.4855 641.0108 673.0841 734.0218 761.6144 793.6627 811.1798 859.6870 895.3453 911.4978 939.9599 967.8778 1015.2565 1049.3295 1079.2139 1105.7275 1152.2877 1153.9917 1161.4518 1220.7906 1267.0362 1280.9049 1288.5174 1300.0924 1336.6010 1351.2127 1358.5266 1382.4335 1393.4889 1455.2605 1466.8623 1473.3326 1480.2146 1485.8516 1497.6089 1508.1569 1544.8398 1582.9460 1611.1769 2940.9862 2963.5052 2974.0707 2977.1176 2980.6899 3008.8530 3038.3452 3073.9393 3078.6269 3217.0054 3549.4641 3564.1316 3723.8215 1.5755 4.1451 5.0068 2.5192 2.4353 5.9844 4.2874 5.0998 2.7824 1.4443 3.9687 5.8742 4.3473 6.3005 3.1652 1.1975 1.1302 1.0709 4.0892 5.6480 7.8464 6.4931 3.6774 1.0769 4.0279 1.4941 1.3986 6.1431 4.1112 2.5349 1.1561 2.7364 3.2353 3.2236 2.2638 2.1468 1.7408 1.5752 3.0279 1.3078 1.4545 1.1488 1.0620 3.1037 1.7325 2.8330 1.7948 1.7440 1.2287 4.1336 1.0744 1.0752 1.0421 1.0685 1.1163 2.4652 3.4556 7.2371 1.7660 1.0573 1.0584 1.0591 1.0360 1.1027 1.1012 1.1047 1.1009 1.0994 1.0938 1.0765 1.0442 1.1060 0.0000 0.0019 0.0092 0.0152 0.0236 0.0854 0.0670 0.1047 0.0891 0.0492 0.1360 0.2381 0.2972 0.5501 0.3460 0.1477 0.1687 0.1769 0.6801 1.0548 1.6948 1.5719 0.9816 0.3418 1.3766 0.5545 0.5422 2.6750 1.9418 1.2409 0.6018 1.5103 1.9648 2.0913 1.5535 1.5465 1.3618 1.2360 2.4065 1.1484 1.3758 1.1105 1.0388 3.0909 1.8235 3.0475 1.9516 1.9637 1.4057 5.1578 1.3621 1.3751 1.3452 1.3899 1.4752 3.3036 4.8589 10.6844 2.7010 5.3879 5.4764 5.5196 5.4101 5.7723 5.8737 6.0085 6.1291 6.1391 6.6695 7.9911 7.8149 9.0363 0.6181 0.0137 0.3748 0.0776 5.5644 0.5858 0.1411 6.8342 0.1557 0.0051 2.0464 1.0751 11.3495 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