Gaussian 09 GINC-KIMIK2032 CBGUSER 000117085 EM64L-G09RevD.01 3-Oct-2017 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 135.5306 0 1 AuxInfo=1/0/N:8,7,9,4,6,5,1,3,2/CRV:3.3,5.3,6.3,8.2/rA:18ClNN2CC3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s2;s1s4;s5;s3s6;s4;s4;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4502.inp" -scrdir="/scratch/" chk=000117085.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 000117085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 7 4 5 6 5 9 7 10 11 8 9 12 13 14 15 16 17 18 1.7859 1.4688 1.4178 1.41 1.3532 1.3997 1.5325 1.1168 1.1167 1.4765 1.3919 1.0706 1.1075 1.107 1.1066 1.1004 1.0988 1.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 2 7 7 10 2 2 3 2 2 9 1 1 1 4 4 13 5 5 5 15 15 16 3 3 6 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 6 6 9 7 10 11 10 11 11 3 8 8 9 12 12 4 13 14 13 14 14 15 16 17 16 17 17 6 18 18 127.7413 125.0708 107.0889 106.8503 110.2795 109.8335 109.6587 110.3766 110.4873 106.1224 109.7497 123.7376 126.5052 106.0262 123.2374 130.7324 107.9128 108.2815 108.2622 112.1324 112.2727 107.8452 110.168 111.9127 112.4615 106.6346 106.982 108.395 110.2789 120.8439 128.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 9 9 5 5 2 2 2 10 10 10 11 11 11 2 2 2 3 3 3 2 2 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 10 11 7 10 11 3 8 3 8 9 12 9 12 2 8 6 18 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 3 18 3 18 -90.4583 147.6794 31.4273 85.4485 -36.4137 -152.6658 177.2788 -3.6603 0.7827 179.8437 -177.3506 3.3125 -0.736 179.9271 -0.4969 -179.5254 0.0216 179.9122 178.7864 -62.0466 59.5594 -59.6732 59.4937 -178.9002 57.3922 176.5592 -61.8348 176.1966 -65.349 56.9519 -4.9029 113.5515 -124.1476 0.4552 -179.4242 179.7233 -0.1561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2780 LenP2D= 9890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00778 0.01035 0.01225 0.01422 0.01857 0.01983 0.02089 0.04200 0.04378 0.04701 0.05496 0.05763 0.07149 0.07695 0.09274 0.12615 0.15040 0.15926 0.15998 0.16000 0.16015 0.16028 0.16116 0.19875 0.21984 0.22687 0.24049 0.24852 0.25223 0.26660 0.29141 0.31760 0.31896 0.32885 0.32932 0.32959 0.33615 0.33802 0.34715 0.36450 0.36918 0.37130 0.39448 0.41637 0.44753 0.45794 0.52420 RFO step: Lambda=-4.04303632D-06. 1 2 3 0.00221058 0.00000485 0.00000000 0.00000812 0.00000682 0.00000682 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3.56594 2.77831 2.65462 2.65906 2.55301 2.65779 2.90983 2.08464 2.08371 2.83547 2.63300 2.05524 2.07758 2.07782 2.07958 2.09184 2.09115 2.05485 2.21395 2.19571 1.87177 1.84879 1.92868 1.91449 1.90927 1.91517 1.91522 1.88036 1.93114 2.16412 2.18769 1.84538 2.12858 2.30906 1.90334 1.85118 1.85030 1.95915 1.96069 1.93233 1.88008 1.95920 1.96774 1.88642 1.88926 1.87854 1.92763 2.11335 2.24220 -1.58957 2.57984 0.52087 1.48016 -0.63360 -2.69258 3.08981 -0.07374 0.00922 3.12886 -3.09194 0.06690 -0.01054 -3.13488 -0.00388 -3.12316 -0.00302 3.13662 3.13464 -1.10243 1.08869 -1.03518 1.01093 -3.08113 1.02774 3.07386 -1.01820 3.09340 -1.11507 1.01010 -0.07337 2.00134 -2.15667 0.00852 -3.13093 3.13032 -0.00913 -0.00035 -0.00002 0.00009 0.00011 0.00020 -0.00014 -0.00009 0.00012 0.00015 -0.00037 -0.00017 -0.00015 0.00008 0.00006 0.00002 -0.00003 -0.00004 -0.00004 0.00006 -0.00020 0.00015 0.00022 0.00028 -0.00019 -0.00017 0.00006 0.00006 -0.00005 -0.00033 0.00006 0.00027 -0.00003 0.00015 -0.00011 -0.00023 0.00009 0.00009 0.00011 0.00014 -0.00021 0.00017 0.00009 0.00007 -0.00017 -0.00016 -0.00002 0.00000 -0.00003 0.00002 -0.00004 -0.00017 0.00010 0.00003 -0.00011 0.00016 -0.00002 -0.00001 -0.00006 -0.00005 0.00013 0.00001 0.00018 0.00006 -0.00008 -0.00009 0.00020 0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00004 -0.00001 0.00008 0.00004 -0.00001 0.00009 -0.00024 -0.00007 -0.00010 0.00007 -0.00285 -0.00080 0.00004 -0.00028 -0.00020 0.00003 0.00084 -0.00027 -0.00024 0.00030 0.00009 0.00053 0.00023 0.00022 -0.00005 0.00029 0.00028 0.00043 -0.00003 -0.00009 0.00017 0.00026 -0.00009 -0.00044 -0.00013 0.00045 0.00029 -0.00010 -0.00026 -0.00063 0.00087 0.00000 0.00026 -0.00026 0.00138 0.00101 0.00101 -0.00080 -0.00093 -0.00145 -0.00001 0.00034 0.00018 -0.00018 -0.00009 -0.00027 -0.00023 0.00023 -0.00001 -0.00010 -0.00032 0.00013 0.00115 0.00093 0.00138 -0.00005 -0.00012 -0.00110 -0.00117 0.00070 -0.00032 0.00174 0.00073 -0.00002 0.00009 0.00116 -0.00012 -0.00023 0.00142 -0.00180 -0.00053 0.00111 -0.00211 -0.00021 0.00144 -0.00178 -0.00133 -0.00135 -0.00132 -0.00143 -0.00146 -0.00143 -0.00181 -0.00041 -0.00063 0.00077 0.00017 0.00082 0.00044 0.00045 0.00053 -0.00045 -0.00118 0.00077 0.00083 -0.00154 -0.00041 -0.00106 0.00008 0.00005 0.00018 -0.00044 -0.00047 -0.00065 0.00039 -0.00071 0.00031 0.00052 0.00159 -0.00066 -0.00079 0.00046 0.00063 -0.00132 -0.00084 0.00061 0.00021 -0.00015 0.00074 -0.00056 -0.00175 0.00035 0.00042 0.00075 0.00110 -0.00098 0.00108 0.00018 0.00032 -0.00115 -0.00117 0.00060 0.00017 -0.00041 0.00023 -0.00090 -0.00208 0.00038 -0.00111 -0.00229 0.00017 0.00162 0.00047 0.00183 0.00068 0.00199 0.00030 0.00183 0.00014 -0.00467 -0.00350 0.00590 0.00229 0.00015 -0.00008 0.00009 0.00066 0.00043 0.00059 -0.00029 -0.00052 -0.00036 0.00472 0.00410 0.00527 0.00338 0.00277 0.00393 -0.00478 -0.00082 -0.00282 0.00114 -0.00268 0.00003 0.00048 0.00018 0.00033 -0.00043 -0.00033 0.00051 0.00059 -0.00124 -0.00032 -0.00053 0.00031 0.00027 0.00013 -0.00015 -0.00018 -0.00022 0.00036 -0.00081 0.00050 0.00078 0.00150 -0.00109 -0.00092 0.00091 0.00093 -0.00142 -0.00108 -0.00003 0.00108 -0.00013 0.00100 -0.00082 -0.00037 0.00136 0.00143 -0.00003 0.00019 -0.00239 0.00107 0.00053 0.00050 -0.00133 -0.00126 0.00033 -0.00005 -0.00019 0.00022 -0.00101 -0.00240 0.00050 0.00003 -0.00136 0.00154 0.00157 0.00035 0.00073 -0.00049 0.00269 -0.00002 0.00357 0.00086 -0.00468 -0.00342 0.00707 0.00216 -0.00007 0.00135 -0.00173 0.00013 0.00155 -0.00152 -0.00050 0.00092 -0.00215 0.00339 0.00275 0.00394 0.00195 0.00131 0.00251 -0.00659 -0.00123 -0.00346 0.00191 3.56326 2.77834 2.65510 2.65924 2.55333 2.65737 2.90950 2.08514 2.08430 2.83423 2.63267 2.05471 2.07788 2.07809 2.07971 2.09169 2.09097 2.05463 2.21431 2.19490 1.87227 1.84956 1.93018 1.91339 1.90836 1.91608 1.91615 1.87895 1.93006 2.16409 2.18877 1.84525 2.12958 2.30824 1.90297 1.85254 1.85173 1.95912 1.96088 1.92994 1.88114 1.95973 1.96824 1.88509 1.88800 1.87887 1.92758 2.11316 2.24242 -1.59058 2.57745 0.52137 1.48020 -0.63496 -2.69104 3.09138 -0.07339 0.00995 3.12837 -3.08925 0.06688 -0.00697 -3.13402 -0.00856 -3.12658 0.00405 3.13878 3.13456 -1.10108 1.08697 -1.03506 1.01248 -3.08265 1.02724 3.07478 -1.02035 3.09679 -1.11232 1.01405 -0.07142 2.00265 -2.15416 0.00193 -3.13216 3.12686 -0.00722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000131 0.008383 0.002211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.903709e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 7 4 5 6 5 9 7 10 11 8 9 12 13 14 15 16 17 18 1.887 1.4702 1.4048 1.4071 1.351 1.4064 1.5398 1.1031 1.1027 1.5005 1.3933 1.0876 1.0994 1.0995 1.1005 1.107 1.1066 1.0874 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 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 4 4 5 5 2 2 2 7 7 10 2 2 3 2 2 9 1 1 1 4 4 13 5 5 5 15 15 16 3 3 6 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 6 6 9 7 10 11 10 11 11 3 8 8 9 12 12 4 13 14 13 14 14 15 16 17 16 17 17 6 18 18 126.8502 125.805 107.2443 105.9278 110.5051 109.6921 109.3931 109.7312 109.7341 107.7369 110.6464 123.9949 125.3455 105.7326 121.9586 132.2994 109.0535 106.0648 106.0142 112.2512 112.3391 110.7144 107.7205 112.2541 112.7435 108.0842 108.2464 107.6324 110.4452 121.086 128.4686 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 9 9 5 5 2 2 2 10 10 10 11 11 11 2 2 2 3 3 3 2 2 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 10 11 7 10 11 3 8 3 8 9 12 9 12 2 8 6 18 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 3 18 3 -91.0759 147.8142 29.8435 84.8071 -36.3028 -154.2734 177.0329 -4.2248 0.5281 179.2704 -177.1552 3.8332 -0.6038 -179.6153 -0.2222 -178.9438 -0.1728 179.7153 179.6016 -63.1645 62.3776 -59.3117 57.9222 -176.5357 58.8853 176.1192 -58.3387 177.239 -63.8889 57.8747 -4.2039 114.6682 -123.5682 0.4882 -179.3894 179.3543 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22406 0.97370 1.01215 1.08252 0.92046 1.78439 1.80308 1.80112 0.22861 0.22742 0.22750 0.69234 0.92639 0.90204 0.56283 0.95823 0.92801 1.15926 0.83105 0.83348 0.69711 0.97632 0.98187 1.11338 0.10704 0.07770 0.39442 1.15984 0.83030 0.89120 0.75936 1.05200 0.96571 0.88497 0.22807 0.04261 0.30076 1.17432 0.81429 0.73417 0.64040 0.76295 0.97589 0.89761 0.05461 0.19047 0.10501 1.17441 0.81428 0.77664 0.24850 0.82512 0.88079 0.83969 0.08347 -0.09885 0.20860 1.17434 0.81430 0.75983 0.41991 0.88948 0.86235 0.86065 0.05919 0.10928 0.26136 1.17437 0.81415 0.73546 0.74962 0.73544 0.98110 0.91617 0.04722 0.32175 0.13293 1.17413 0.81437 0.72449 0.69966 0.94640 0.87996 0.93300 0.23747 0.15250 0.20338 1.17437 0.81426 0.76260 0.48209 0.92967 0.85115 0.82825 0.16307 0.08597 0.24398 0.50574 0.24548 0.50617 0.24704 0.51844 0.21577 0.50768 0.21065 0.50784 0.21628 0.50176 0.22608 0.50879 0.25692 0.51086 0.26463 0.51876 0.22393 1.9976 0.4707 -0.6210 2.1442 -77.3877 -54.1231 -61.1465 -2.2042 0.7732 0.6173 -13.1686 10.0960 3.0726 -2.2042 0.7732 0.6173 -103.4844 3.6416 -4.3067 -32.9528 12.3752 -3.9922 -21.5583 -1.1261 -1.5933 -2.7855 -2048.9235 -445.2558 -132.9416 -62.8100 -19.0080 -7.3192 -7.3040 -3.9630 -3.6248 -377.5320 -337.8548 -101.0070 7.2219 -4.7011 -2.8393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:8,7,9,4,6,5,1,3,2/CRV:3.3,5.3,6.3,8.2/rA:18ClNN2CC3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s2;s1s4;s5;s3s6;s4;s4;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.138032 0.000000 6.225829 2.266471 0.000000 2.798031 1.470221 3.685974 0.000000 5.068744 1.404764 1.350993 2.571410 0.000000 5.025711 1.407116 2.299669 2.561661 2.263909 0.000000 1.887015 2.473583 4.438709 1.539817 3.396900 3.333059 0.000000 5.174940 2.565498 2.534163 3.127433 1.500466 3.711727 3.810562 0.000000 6.194578 2.232607 1.406444 3.662083 2.201395 1.393322 4.393374 3.663734 0.000000 2.959934 2.114591 4.344395 1.103142 3.394794 2.752024 2.175983 4.088539 4.034240 0.000000 2.955821 2.110446 4.020279 1.102650 2.737382 3.405277 2.175655 2.766724 4.309033 1.781542 0.000000 4.980889 2.186978 3.369016 2.856522 3.299017 1.087585 3.489901 4.689049 2.272416 2.665969 3.836918 0.000000 2.432633 2.788025 4.630778 2.204951 3.844260 3.180866 1.099406 4.553583 4.291301 2.532494 3.105090 3.091940 0.000000 2.431995 2.783240 4.319690 2.206140 3.266075 3.766191 1.099535 3.394438 4.550992 3.106515 2.536252 4.156703 1.809095 0.000000 6.212715 3.429729 2.618714 4.187659 2.113667 4.360433 4.800604 1.100465 3.965891 5.135031 3.864117 5.410631 5.468224 4.273946 0.000000 5.253691 2.945067 3.240841 3.221626 2.175958 4.163217 4.165928 1.106953 4.262610 4.029325 2.552043 5.055949 5.026343 3.923255 1.786796 0.000000 4.578283 2.915144 3.292834 3.103437 2.181692 4.161212 3.358754 1.106590 4.300390 4.172178 2.712566 5.046073 4.184564 2.701166 1.788333 1.786611 0.000000 7.164303 3.297597 2.177095 4.693363 3.231660 2.238022 5.360694 4.640922 1.087378 4.964467 5.379390 2.802118 5.121438 5.526796 4.791750 5.249915 5.303188 0.000000 3.0408127 0.6600147 0.5691093 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2774 LenP2D= 9852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.46D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -802.906269368473 -802.922767101699 -0.016497733226 -803.002238565662 -0.079471463964 -803.004859384426 -0.002620818764 -803.043666087837 -0.038806703411 -803.044375293076 -0.000709205239 -803.044420681052 -0.000045387975 -803.044446755349 -0.000026074297 -803.044534685063 -0.000087929714 -803.044534858083 -0.000000173020 -803.044534835228 0.000000022855 -803.044534921413 -0.000000086185 -803.044534934175 -0.000000012762 -803.044534934588 -0.000000000413 -803.044534934623 -0.000000000035 -803.044534934637 -0.000000000014 -803.044534935 16 8.002815486233e+02 -2.887453861357e+03 7.857286240213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052699. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85921258e-01 1.85193214e-01 -2.44333978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.037312289 -0.002945148 -0.006891852 -0.006998882 0.000188023 -0.000040716 -0.000582931 -0.007293891 0.000878480 -0.004882196 -0.001734952 -0.008712398 -0.003208155 0.022187664 0.000286231 -0.004793384 -0.011512717 0.001189043 -0.026115910 0.003280154 0.014257966 -0.003370087 -0.013825892 0.000581692 0.007307917 -0.005138848 -0.001720987 -0.001941583 -0.004483674 0.006088489 -0.001354276 0.005459615 0.005607347 0.007080013 0.009932764 -0.002627672 -0.000702631 -0.002668259 -0.003770958 -0.000379647 0.001612264 -0.004074150 0.000890339 0.005042414 -0.000470973 0.002819848 -0.001778088 -0.003718500 0.004951354 -0.001550798 0.001558249 -0.006032078 0.005229366 0.001580709 0.037312289 0.008567416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.048951313855 -803.049395576746 -0.000444262891 -803.049393839075 0.000001737671 -803.049398777825 -0.000004938750 -803.049399649993 -0.000000872168 -803.049462735447 -0.000063085454 -803.049462893638 -0.000000158191 -803.049462829831 0.000000063807 -803.049462931790 -0.000000101959 -803.049462936941 -0.000000005150 -803.049462937173 -0.000000000232 -803.049462937177 -0.000000000005 -803.049462937181 -0.000000000004 -803.049462937 13 8.001151717135e+02 -2.878075515439e+03 7.811348783955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052218. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -100.702667 -14.065006 -13.982753 -9.975150 -9.971007 -9.961953 -9.933450 -9.915180 -9.908975 -9.181267 -7.007094 -6.993421 -6.993132 -0.940094 -0.823697 -0.781716 -0.712904 -0.688927 -0.632721 -0.596057 -0.548426 -0.510249 -0.477898 -0.450357 -0.428006 -0.405020 -0.397748 -0.388052 -0.369367 -0.361573 -0.354881 -0.347013 -0.344582 -0.271852 -0.266940 -0.241885 -0.211642 -0.202808 -0.045416 -0.017643 0.018966 0.060478 0.069530 0.090901 0.100445 0.106784 0.117678 0.128415 0.149810 0.155617 0.164277 0.167153 0.180972 0.189798 0.204840 0.222812 0.231261 0.242388 0.255409 0.277963 0.295216 0.305997 0.318408 0.331448 0.333128 0.357610 0.363830 0.374799 0.380709 0.395939 0.430293 0.441820 0.458416 0.491960 0.513453 0.587435 0.606933 0.609664 0.633039 0.656083 0.667994 0.701703 0.732638 0.779068 0.816460 0.841971 0.853896 0.859324 0.904670 0.914866 0.947592 1.005949 1.041933 1.064881 1.087770 1.104606 1.133709 1.152565 1.215605 1.281696 1.304541 1.396969 1.463091 5.891080 5.892327 5.907529 8.646140 22.408029 22.424690 22.467539 22.573853 22.623965 22.633565 31.447080 31.532139 217.520426 137.017147 22.045714 22.047469 15.957912 15.958118 15.956824 15.956143 15.955790 15.956004 21.398409 20.479757 20.497514 20.497915 1.799177 1.891987 2.478329 1.619063 2.086243 1.656030 1.727072 1.507019 1.545097 1.293885 1.057241 1.249516 1.307993 1.442361 1.075203 1.651761 1.531681 1.303410 1.310618 1.247403 2.312649 2.304209 1.707750 1.924913 1.302260 2.437260 1.829504 1.746128 1.043039 1.107734 1.143085 1.796854 1.316526 1.274085 1.170324 1.198022 1.372437 1.157473 1.313560 1.270884 1.336337 1.495662 1.394109 1.188628 1.175677 1.300598 1.645703 1.455870 1.597901 1.585548 1.555358 1.935991 1.923254 1.567347 1.749364 2.160546 1.955124 2.287568 2.003099 2.689339 2.870559 2.984684 2.763759 2.490165 2.620867 2.151740 2.303469 2.489563 3.101895 2.977774 2.720142 2.717183 2.935945 2.748396 2.974494 2.852987 2.802147 2.881650 2.857608 2.676835 2.709535 2.741181 2.690680 2.727540 2.690653 2.772615 3.116200 3.182989 3.376132 3.710611 16.520542 16.530394 16.559094 34.763448 57.401365 57.409628 57.406967 57.381295 57.384716 57.394810 80.073428 80.070082 561.712402 8.001151717135D+02 PT340.200S Tue Oct 3 17:21:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C H H H H H H H H H 0.001326 -0.171629 -0.114818 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-0.48630 0.90058 -1.05435 -0.82859 -0.77445 -0.25082 0.68085 1.25806 -0.39623 -0.29587 0.38727 -2.14175 1.62604 1.47901 1.58846 -1.40001 -0.09063 -2.43236 0.01487 0.01676 -0.01103 0.01653 -0.04325 -0.03688 0.07008 0.02306 0.01957 0.00996 0.04001 -0.08050 0.00341 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22404 0.97400 1.01231 1.08310 0.92721 1.78317 1.80296 1.80121 0.22921 0.22772 0.22783 0.67016 0.92151 0.89927 0.59533 0.97403 0.95145 1.15925 0.83104 0.83435 0.69097 0.97571 0.98706 1.11473 0.10763 0.06919 0.39447 1.15986 0.83028 0.89279 0.76496 1.04792 0.96383 0.88528 0.22272 0.04868 0.30051 1.17430 0.81429 0.73621 0.63073 0.76057 0.98554 0.90063 0.04386 0.19336 0.10562 1.17441 0.81429 0.77586 0.25580 0.82988 0.87717 0.83821 0.08155 -0.09398 0.20661 1.17435 0.81430 0.75907 0.42753 0.88753 0.85585 0.86218 0.05621 0.10506 0.26031 1.17448 0.81412 0.73849 0.75524 0.69023 0.98185 0.90919 0.06972 0.29883 0.13703 1.17416 0.81437 0.72420 0.70552 0.94578 0.86988 0.92855 0.23633 0.15332 0.20413 1.17438 0.81426 0.76173 0.48966 0.92614 0.84795 0.82675 0.16095 0.08508 0.24357 0.51073 0.23794 0.51151 0.23985 0.51113 0.23181 0.51026 0.20894 0.51018 0.21404 0.50429 0.22344 0.50653 0.26121 0.50810 0.26963 0.51384 0.23380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C H H H H H H H H H -0.048340 -0.164400 -0.116832 -0.345118 0.240194 -0.202383 -0.569175 -0.756243 -0.330480 0.251325 0.248641 0.257060 0.280800 0.275778 0.272270 0.232260 0.222277 0.252367 0.00000 6.58979991e-01 2.08512467e-01 -2.52295168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6750 0.5300 -0.6413 1.8702 -78.6798 -54.2694 -61.2809 -2.3329 0.7408 0.6043 -13.9364 10.4740 3.4624 -2.3329 0.7408 0.6043 -112.5518 4.1914 -4.9111 -33.4167 12.1911 -4.3384 -22.6911 -1.1512 -1.9313 -2.8254 -2133.6017 -449.5279 -132.7661 -64.7851 -22.7283 -8.6391 -7.8311 -6.1650 -4.4248 -389.3039 -350.0824 -101.2611 7.0425 -5.2281 -3.1278 0 -803.0494629 7.136E-9 2.66E-4 -10.3613919,7.7871609,2.574231,-1.7344909,0.5507465,0.4492969 C01 [X(C6H9Cl1N2)] 0.65898 0.2085125 -0.2522952 @ -0.000357307 0.000021035 0.000001860 -0.000151430 -0.000104499 0.000068532 -0.000064613 0.000495434 -0.000262678 0.000319212 0.000166272 0.000735806 0.000157995 -0.000936119 -0.000091888 0.000020483 0.000187342 -0.000443407 0.000455474 -0.000105750 -0.000461215 0.000101183 0.000708949 -0.000035766 0.000189101 0.000006582 0.000459066 -0.000112261 0.000018188 -0.000213981 -0.000096533 -0.000078232 -0.000210768 -0.000188790 -0.000078747 -0.000009922 -0.000084931 -0.000021755 0.000196863 -0.000072392 0.000092678 0.000191434 0.000049800 -0.000151407 -0.000058268 -0.000061517 -0.000090322 0.000046769 -0.000127215 -0.000091270 0.000065780 0.000023741 -0.000038377 0.000021786 135.5306 AuxInfo=1/0/N:8,7,9,4,6,5,1,3,2/CRV:3.3,5.3,6.3,8.2/rA:18ClNN2CC3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s2;s1s4;s5;s3s6;s4;s4;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000117085 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.5306 0 1 AuxInfo=1/0/N:8,7,9,4,6,5,1,3,2/CRV:3.3,5.3,6.3,8.2/rA:18ClNN2CC3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s2;s1s4;s5;s3s6;s4;s4;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22561.inp" -scrdir="/scratch/" chk=000117085-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 000117085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 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 (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| 0.000936 0.000268 0.042990 0.011882 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.854912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 493.7759869644 116 264 116 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:8,7,9,4,6,5,1,3,2/CRV:3.3,5.3,6.3,8.2/rA:18ClNN2CC3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s2;s1s4;s5;s3s6;s4;s4;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.138033 0.000000 6.225829 2.266471 0.000000 2.798031 1.470221 3.685974 0.000000 5.068744 1.404764 1.350994 2.571411 0.000000 5.025711 1.407116 2.299669 2.561661 2.263909 0.000000 1.887015 2.473583 4.438710 1.539817 3.396900 3.333059 0.000000 5.174939 2.565497 2.534163 3.127432 1.500465 3.711726 3.810561 0.000000 6.194578 2.232607 1.406444 3.662083 2.201395 1.393322 4.393374 3.663734 0.000000 2.959934 2.114590 4.344395 1.103142 3.394794 2.752024 2.175983 4.088539 4.034240 0.000000 2.955822 2.110446 4.020279 1.102651 2.737382 3.405277 2.175655 2.766723 4.309033 1.781542 0.000000 4.980889 2.186978 3.369016 2.856521 3.299017 1.087585 3.489900 4.689048 2.272416 2.665968 3.836918 0.000000 2.432633 2.788026 4.630778 2.204951 3.844260 3.180867 1.099406 4.553583 4.291301 2.532494 3.105091 3.091940 0.000000 2.431995 2.783240 4.319690 2.206140 3.266075 3.766191 1.099536 3.394437 4.550992 3.106515 2.536253 4.156703 1.809094 0.000000 6.212715 3.429728 2.618714 4.187659 2.113667 4.360432 4.800604 1.100465 3.965890 5.135030 3.864117 5.410631 5.468223 4.273946 0.000000 5.253691 2.945067 3.240841 3.221626 2.175958 4.163217 4.165928 1.106953 4.262610 4.029326 2.552043 5.055949 5.026343 3.923255 1.786796 0.000000 4.578283 2.915144 3.292834 3.103437 2.181692 4.161213 3.358754 1.106589 4.300390 4.172178 2.712566 5.046073 4.184564 2.701167 1.788333 1.786611 0.000000 7.164304 3.297597 2.177095 4.693363 3.231661 2.238022 5.360694 4.640922 1.087378 4.964466 5.379390 2.802118 5.121438 5.526795 4.791750 5.249915 5.303189 0.000000 C6H9ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:8,7,9,4,6,5,1,3,2/CRV:3.3,5.3,6.3,8.2/rA:18ClNN2CC3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s2;s1s4;s5;s3s6;s4;s4;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 3.0408131 0.6600146 0.5691093 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= 2926 NPrTT= 14411 LenC2= 2774 LenP2D= 9852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.46D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -802.913725514305 -802.927134093376 -0.013408579071 -803.008121538858 -0.080987445482 -803.012888132457 -0.004766593599 -803.048272271109 -0.035384138652 -803.049314298990 -0.001042027881 -803.049340937056 -0.000026638066 -803.049366383287 -0.000025446231 -803.049467364910 -0.000100981623 -803.049467439045 -0.000000074135 -803.049467497052 -0.000000058006 -803.049467583723 -0.000000086671 -803.049467599310 -0.000000015587 -803.049467599981 -0.000000000671 -803.049467600018 -0.000000000037 -803.049467600021 -0.000000000003 -803.049467600 16 8.001151510086e+02 -2.878075420682e+03 7.811348151088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24052410. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24045286. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 1.56D+02 6.48D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 4.95D+01 1.72D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 2.07D-01 5.09D-02. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 1.04D-04 1.13D-03. 33 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 1.70D-08 1.59D-05. 3 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 1.15D-12 1.36D-07. 1 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 2.94D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 253 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.974 4.355 84.043 9.635 -0.114 52.708 192.014 4.484 146.375 27.928 -2.098 83.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT417.900S Tue Oct 3 17:23:34 2017 -100.70267 -14.06501 -13.98275 -9.97515 -9.97101 -9.96195 -9.93345 -9.91518 -9.90898 -9.18127 -7.00709 -6.99342 -6.99313 -0.94010 -0.82370 -0.78172 -0.71290 -0.68893 -0.63272 -0.59606 -0.54843 -0.51025 -0.47790 -0.45036 -0.42801 -0.40502 -0.39775 -0.38805 -0.36937 -0.36157 -0.35488 -0.34701 -0.34458 -0.27185 -0.26694 -0.24189 -0.21164 -0.20281 -0.04542 -0.01765 0.01896 0.06048 0.06952 0.09090 0.10044 0.10678 0.11767 0.12841 0.14980 0.15561 0.16428 0.16715 0.18097 0.18979 0.20482 0.22280 0.23125 0.24239 0.25540 0.27795 0.29521 0.30599 0.31839 0.33143 0.33313 0.35760 0.36381 0.37480 0.38069 0.39594 0.43029 0.44181 0.45841 0.49195 0.51345 0.58743 0.60693 0.60966 0.63305 0.65608 0.66799 0.70170 0.73264 0.77908 0.81646 0.84197 0.85390 0.85933 0.90467 0.91487 0.94759 1.00595 1.04193 1.06488 1.08777 1.10461 1.13370 1.15256 1.21560 1.28169 1.30451 1.39695 1.46309 5.89109 5.89233 5.90753 8.64614 22.40803 22.42469 22.46754 22.57385 22.62397 22.63357 31.44708 31.53214 217.52043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C H H H H H H H H H -0.048343 -0.164344 -0.116801 -0.345134 0.240131 -0.202375 -0.569168 -0.756262 -0.330502 0.251326 0.248645 0.257053 0.280797 0.275782 0.272276 0.232269 0.222280 0.252371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N C C C C C C -0.048343 -0.164344 -0.116801 0.154837 0.240131 0.054677 -0.012589 -0.029437 -0.078131 0.00000 6.62478967e-01 -1.81069996e-01 2.64060514e-01 1.11973840e+02 4.35547340e+00 8.40432440e+01 9.63541059e+00 -1.14422790e-01 5.27078111e+01 -0.0006 0.0023 0.0030 8.3134 9.5100 15.1319 53.8237 80.4348 88.9789 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 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 53.8143 80.4258 88.9703 132.4541 226.3498 230.3196 277.1436 333.1461 415.3066 621.8773 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