Gaussian 09 GINC-KIMIK2065 CBGUSER 000202713 EM64L-G09RevD.01 7-Nov-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 223.01839999999987 0 1 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,1,2,6,5,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.2,12.2/rA:22ClClNNN2N2CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20320.inp" -scrdir="/scratch/" chk=000202713.chk nprocshared=4 mem=3GB #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 000202713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 3 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 13 13 14 7 8 11 9 10 12 11 12 12 14 8 15 16 17 18 10 19 20 21 22 13 14 1.6932 1.7108 1.4897 1.4916 1.4154 1.4908 1.4906 1.4181 1.3687 1.377 1.3838 1.3541 1.5186 1.096 1.0947 1.0931 1.0965 1.5183 1.0963 1.0937 1.0941 1.0965 1.4225 1.4045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 12 3 3 8 8 15 3 3 7 7 17 4 4 10 10 19 4 4 9 9 21 3 3 5 4 4 5 1 1 11 2 2 6 3 3 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 12 12 12 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 5 13 13 5 6 6 11 14 14 6 13 13 122.6977 122.1017 122.1772 122.1031 117.2853 116.6484 114.9485 120.422 120.648 120.7764 111.42 120.7619 114.8216 120.6912 120.6776 111.3957 114.812 120.6149 120.7033 120.8067 111.3567 120.6161 114.7863 120.8696 120.7431 111.293 118.1169 120.2794 121.194 117.5503 117.4134 124.6493 120.9717 121.7907 117.2324 117.3454 119.8269 122.827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 14 14 12 12 15 15 16 16 19 19 20 20 3 3 5 5 1 1 11 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 14 14 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 16 17 18 5 13 5 13 19 20 21 22 5 6 5 6 3 13 4 6 4 5 2 13 17 18 17 18 21 22 21 22 1 14 1 14 2 6 2 6 136.179 -1.5759 2.8067 -135.1854 -46.8142 140.4447 -121.0253 66.2335 135.8978 -1.8139 1.8464 -135.7185 -59.0606 127.7434 -133.0061 53.7979 -170.8841 1.7875 -170.4823 2.1728 168.7494 -3.9148 -178.6114 1.7134 -147.4795 0.2321 0.4036 148.1152 -147.9279 0.0437 -0.018 147.9536 -10.385 168.8031 177.1006 -3.7113 1.4002 -178.9324 -177.7808 1.8866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 29236 LenC2= 5260 LenP2D= 17230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.55D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00977 0.01449 0.01521 0.01915 0.01940 0.01985 0.02059 0.02115 0.02159 0.02201 0.02231 0.03310 0.03322 0.03344 0.03976 0.04078 0.04381 0.04572 0.04610 0.09943 0.10920 0.12222 0.12231 0.12335 0.14067 0.15862 0.16075 0.17738 0.17781 0.23552 0.24972 0.24983 0.25023 0.25046 0.25168 0.26098 0.26763 0.27702 0.28664 0.30207 0.30404 0.32145 0.32682 0.34075 0.34082 0.34104 0.34149 0.34286 0.34355 0.34414 0.34498 0.36603 0.41266 0.41518 0.43180 0.46386 0.48040 0.48942 0.50785 0.54017 RFO step: Lambda=-4.61991347D-06. 1 2 3 0.00209305 0.00000873 0.00000000 0.00001864 0.00001844 0.00001844 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.41013 3.43881 2.79651 2.81508 2.62570 2.79478 2.79222 2.62276 2.58412 2.58407 2.59955 2.53373 2.90345 2.06744 2.07061 2.07142 2.06628 2.91221 2.06727 2.07184 2.07149 2.06713 2.71126 2.65695 2.18026 2.22771 2.21819 2.21177 2.04521 2.03052 2.01375 2.04122 2.08387 2.06533 2.01795 2.05177 2.01737 2.04948 2.09517 2.01748 2.02148 2.04630 2.09050 2.05758 2.01574 2.04583 2.02067 2.05904 2.09057 2.01487 2.05308 2.11783 2.10971 2.05175 2.03922 2.19043 2.10051 2.14816 2.03405 2.03293 2.09421 2.15602 2.28986 -0.17264 0.13039 -2.35140 -0.65126 2.56649 -2.04395 1.17380 2.31135 -0.16534 0.17215 -2.30111 -0.92750 2.27473 -2.34764 0.85459 -3.05353 0.01228 -3.06054 0.01459 3.04824 -0.02731 -3.13495 0.01314 -2.60492 0.00579 0.01637 2.62708 -2.61442 0.00039 -0.00072 2.61408 -0.07106 3.03878 -3.13405 -0.02420 -0.01499 3.11988 -3.12389 0.01098 0.00030 -0.00051 -0.00021 -0.00004 0.00011 -0.00012 -0.00016 0.00002 -0.00019 -0.00023 -0.00044 0.00047 -0.00023 0.00007 0.00005 0.00010 0.00005 -0.00021 0.00006 0.00008 0.00007 0.00005 -0.00004 0.00072 0.00007 0.00008 0.00008 0.00005 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00011 -0.00014 0.00006 0.00005 0.00014 0.00001 -0.00015 0.00004 0.00000 0.00002 0.00010 -0.00011 0.00001 0.00003 0.00012 -0.00002 -0.00009 -0.00015 -0.00010 0.00025 -0.00018 -0.00009 0.00028 0.00039 -0.00011 -0.00028 -0.00011 0.00026 -0.00016 -0.00011 0.00009 -0.00007 0.00004 0.00007 -0.00005 0.00003 -0.00009 -0.00004 0.00009 -0.00007 0.00005 0.00003 0.00004 -0.00001 0.00000 -0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00011 0.00011 0.00000 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00218 -0.00237 -0.00050 -0.00029 0.00046 -0.00049 -0.00045 -0.00001 0.00005 -0.00022 -0.00043 0.00080 -0.00042 0.00016 0.00012 0.00009 0.00016 -0.00046 0.00018 0.00013 0.00012 0.00018 -0.00008 0.00071 0.00028 0.00053 0.00045 0.00061 -0.00009 -0.00011 -0.00026 0.00009 0.00055 0.00142 -0.00129 0.00052 0.00023 0.00116 0.00027 -0.00134 0.00032 0.00007 0.00016 0.00133 -0.00122 0.00006 0.00034 0.00132 0.00019 -0.00123 -0.00061 0.00016 0.00054 0.00007 -0.00025 0.00018 0.00098 -0.00034 -0.00067 0.00008 -0.00020 0.00011 -0.00146 0.00103 -0.00083 0.00052 -0.00189 -0.00329 -0.00251 -0.00391 -0.00088 0.00075 -0.00097 0.00065 0.00020 0.00057 -0.00073 -0.00037 -0.00116 0.00023 0.00152 0.00111 -0.00130 -0.00090 -0.00098 -0.00067 -0.00049 -0.00068 0.00057 0.00038 -0.00023 0.00000 -0.00001 0.00022 0.00104 -0.00018 -0.00036 -0.00158 0.00093 0.00060 0.00216 0.00183 0.00159 -0.00028 -0.00040 -0.00036 -0.00040 -0.00032 -0.00051 -0.00021 -0.00044 -0.00027 -0.00033 0.00023 -0.00047 0.00009 0.00007 0.00019 0.00003 -0.00033 0.00004 0.00010 0.00010 0.00003 -0.00004 0.00108 0.00118 0.00095 0.00137 0.00088 -0.00059 -0.00008 0.00076 0.00048 -0.00002 -0.00031 -0.00044 0.00044 0.00022 0.00013 -0.00007 -0.00039 0.00000 0.00036 0.00023 -0.00019 -0.00019 0.00045 0.00000 -0.00019 -0.00002 -0.00011 -0.00009 -0.00031 0.00063 -0.00074 -0.00006 0.00076 0.00061 -0.00031 -0.00025 -0.00062 0.00104 -0.00042 -0.00053 -0.00149 0.00133 0.00109 0.00223 -0.00123 0.00096 -0.00250 -0.00113 -0.00131 0.00202 0.00157 0.00165 0.00235 0.00014 0.00085 -0.00336 0.00004 -0.00073 -0.00154 0.00080 0.00163 -0.00061 -0.00021 0.00144 0.00065 -0.00028 -0.00107 0.00051 -0.00017 0.00016 -0.00053 0.00315 0.00475 -0.00039 0.00120 0.00095 0.00052 -0.00071 -0.00114 -0.00059 -0.00265 -0.00091 -0.00066 0.00006 -0.00083 -0.00099 -0.00022 -0.00038 -0.00049 -0.00076 0.00103 -0.00085 0.00025 0.00019 0.00028 0.00019 -0.00074 0.00023 0.00023 0.00021 0.00021 -0.00012 0.00179 0.00150 0.00152 0.00189 0.00156 -0.00067 -0.00019 0.00051 0.00059 0.00054 0.00110 -0.00172 0.00096 0.00046 0.00128 0.00021 -0.00173 0.00032 0.00044 0.00041 0.00112 -0.00140 0.00053 0.00034 0.00112 0.00019 -0.00133 -0.00070 -0.00015 0.00117 -0.00068 -0.00032 0.00093 0.00159 -0.00065 -0.00093 -0.00054 0.00084 -0.00031 -0.00199 -0.00045 0.00049 0.00160 0.00032 -0.00455 -0.00152 -0.00639 -0.00200 -0.00055 0.00103 0.00222 0.00181 0.00288 -0.00055 0.00051 -0.00452 0.00027 0.00078 -0.00044 -0.00049 0.00074 -0.00159 -0.00087 0.00094 -0.00003 0.00029 -0.00068 0.00028 -0.00017 0.00015 -0.00030 0.00420 0.00457 -0.00075 -0.00038 0.00188 0.00112 0.00145 0.00070 3.40954 3.43616 2.79559 2.81442 2.62576 2.79395 2.79123 2.62254 2.58374 2.58358 2.59879 2.53475 2.90260 2.06769 2.07080 2.07170 2.06647 2.91148 2.06750 2.07207 2.07170 2.06734 2.71114 2.65873 2.18177 2.22923 2.22009 2.21333 2.04454 2.03033 2.01425 2.04181 2.08441 2.06644 2.01624 2.05273 2.01783 2.05076 2.09538 2.01575 2.02180 2.04675 2.09091 2.05870 2.01434 2.04636 2.02101 2.06015 2.09076 2.01353 2.05238 2.11768 2.11088 2.05107 2.03890 2.19137 2.10210 2.14751 2.03312 2.03240 2.09505 2.15571 2.28787 -0.17309 0.13088 -2.34980 -0.65094 2.56194 -2.04546 1.16741 2.30935 -0.16589 0.17319 -2.29889 -0.92569 2.27761 -2.34819 0.85510 -3.05805 0.01255 -3.05975 0.01415 3.04775 -0.02658 -3.13655 0.01227 -2.60398 0.00576 0.01666 2.62640 -2.61413 0.00022 -0.00058 2.61377 -0.06687 3.04335 -3.13480 -0.02458 -0.01311 3.12100 -3.12244 0.01168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000725 0.000155 0.008575 0.002093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.524198e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 13 13 14 7 8 11 9 10 12 11 12 12 14 8 15 16 17 18 10 19 20 21 22 13 14 1.8046 1.8197 1.4798 1.4897 1.3895 1.4789 1.4776 1.3879 1.3675 1.3674 1.3756 1.3408 1.5364 1.094 1.0957 1.0961 1.0934 1.5411 1.094 1.0964 1.0962 1.0939 1.4347 1.406 -DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0007 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 7 8 9 10 11 12 3 3 8 8 15 3 3 7 7 17 4 4 10 10 19 4 4 9 9 21 3 3 5 4 4 5 1 1 11 2 2 6 3 3 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 12 12 12 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 5 13 13 5 6 6 11 14 14 6 13 13 124.92 127.6384 127.0931 126.7251 117.182 116.3401 115.3792 116.9532 119.3968 118.335 115.6203 117.5576 115.5867 117.4266 120.0442 115.593 115.8223 117.2446 119.7766 117.8904 115.4932 117.2176 115.7761 117.9742 119.7808 115.4434 117.6329 121.3429 120.8777 117.5565 116.8386 125.5026 120.3506 123.0805 116.5423 116.4785 119.9896 123.5308 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002 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 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 14 14 12 12 15 15 16 16 19 19 20 20 3 3 5 5 1 1 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 14 14 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 15 16 17 18 5 13 5 13 19 20 21 22 5 6 5 6 3 13 4 6 4 5 2 13 17 18 17 18 21 22 21 22 1 14 1 14 2 6 2 131.1991 -9.8916 7.4708 -134.7254 -37.3143 147.0488 -117.1095 67.2535 132.4308 -9.4733 9.8637 -131.8439 -53.1416 130.3326 -134.5098 48.9644 -174.9545 0.7038 -175.3559 0.8357 174.6512 -1.5649 -179.6197 0.7531 -149.2511 0.3316 0.9379 150.5206 -149.795 0.0221 -0.0414 149.7756 -4.0717 174.1093 -179.5677 -1.3867 -0.8588 178.7559 -178.9854 -DE/DX = 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165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97457 1.00918 1.09287 0.91352 1.78266 1.80409 1.80231 0.22826 0.22631 0.22734 0.67603 0.95063 0.91826 0.50510 0.91453 0.94530 0.74383 1.22401 0.97474 1.00925 1.09723 0.90157 1.79962 1.78750 1.80151 0.22679 0.22789 0.22741 0.89229 0.73701 0.90764 0.83189 0.60131 0.93884 1.15958 0.83052 0.85619 0.81556 0.98248 0.90911 1.08282 0.13679 0.02601 0.33474 1.15959 0.83054 0.86055 0.79581 0.90120 0.97890 1.09113 -0.01172 0.14055 0.33978 1.15970 0.83036 0.88308 0.73538 0.96343 1.07975 0.89867 -0.00849 0.18504 0.29750 1.15971 0.83036 0.88401 0.72469 0.96039 1.07986 0.89981 -0.03963 0.17440 0.29129 1.17430 0.81431 0.75280 0.60510 0.90437 0.84048 0.89885 0.11743 0.11245 0.17728 1.17430 0.81430 0.75178 0.60824 0.88009 0.87666 0.88508 0.10672 0.16168 0.16591 1.17430 0.81432 0.75271 0.60352 0.86656 0.88055 0.89617 0.15492 0.08375 0.17467 1.17430 0.81432 0.75261 0.60408 0.86854 0.87613 0.89881 0.15551 0.07900 0.17660 1.17441 0.81407 0.77758 0.25784 0.87891 0.87724 0.79366 -0.04365 -0.01321 0.20292 1.17442 0.81430 0.78045 0.33535 0.86463 0.86326 0.79911 -0.02308 0.28392 0.22427 1.17419 0.81401 0.73832 0.60080 0.80837 0.93397 0.91214 -0.02100 0.01871 0.27328 1.17433 0.81405 0.76069 0.51748 0.89765 0.86063 0.82863 0.06306 0.04002 0.23021 0.51345 0.24420 0.50975 0.23364 0.51252 0.23605 0.51342 0.23887 0.51394 0.24608 0.51145 0.24073 0.51083 0.23828 0.51358 0.24513 0.8564 -3.0215 -0.0456 3.1408 -83.1998 -91.1675 -94.3201 4.7537 7.1925 4.0242 6.3627 -1.6050 -4.7576 4.7537 7.1925 4.0242 96.5432 -51.8961 -4.4788 9.3640 -9.7354 4.5642 18.1065 -3.0245 -5.9750 -2.9425 -2520.6088 -1837.1198 -178.1226 -46.4373 -79.3434 -75.4409 -78.9549 -92.9630 -78.2643 -727.9201 -498.3598 -358.3271 -17.2848 -27.0438 -36.2350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01839999999987 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,1,2,6,5,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.2,12.2/rA:22ClClNNN2N2CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301243 0.000000 3.093098 5.261007 0.000000 5.917974 5.046602 4.714898 0.000000 4.092689 4.585486 2.358608 2.356298 0.000000 4.089190 2.699052 4.178619 2.354268 2.438654 0.000000 4.417265 6.567793 1.479848 5.159188 2.973767 5.186880 0.000000 3.363864 6.016069 1.489677 5.867849 3.573038 5.276362 1.536440 0.000000 6.957262 6.297025 5.309202 1.478934 3.102923 3.631533 5.559094 6.546788 0.000000 6.940284 5.551837 5.964072 1.477579 3.649499 3.060581 6.490958 7.218867 1.541078 0.000000 2.816269 4.113262 1.389460 3.593940 1.367459 2.792712 2.544525 2.584135 4.429609 4.821601 0.000000 4.532893 3.977488 3.595772 1.387906 1.367431 1.375624 4.323581 4.777955 2.566992 2.561661 2.334144 0.000000 1.804563 2.801075 2.462304 4.113596 2.437658 2.420164 3.790341 3.324169 5.184406 5.164819 1.434735 2.728526 0.000000 2.828952 1.819740 3.704089 3.561701 2.766243 1.340790 4.932133 4.650946 4.785589 4.368737 2.416220 2.307984 1.405996 0.000000 5.159819 7.416274 2.185114 5.784176 3.682399 5.986546 1.094042 2.282052 5.938738 7.016502 3.359885 5.047803 4.625367 5.773916 0.000000 4.974846 6.718332 2.204651 4.692604 2.805644 5.058486 1.095721 2.271415 5.106573 6.086604 2.782584 4.063243 4.077758 5.018677 1.853169 0.000000 3.339796 5.805205 2.220716 5.927151 3.803269 5.220888 2.261345 1.096149 6.789923 7.335530 2.851396 4.846259 3.342703 4.560581 3.177593 2.561459 0.000000 3.551501 6.563006 2.195826 6.835056 4.496304 6.112401 2.288769 1.093429 7.456565 8.134234 3.407174 5.698725 3.961754 5.355052 2.620916 3.193101 1.852734 0.000000 7.771435 7.212939 5.886813 2.189387 3.762602 4.517257 5.882636 6.998138 1.093952 2.290441 5.128249 3.385913 6.003329 5.673141 6.218557 5.273348 7.199273 7.944806 0.000000 6.797420 6.448790 4.987704 2.207678 3.053612 3.907263 5.275860 6.322790 1.096369 2.271049 4.269845 2.826221 5.113759 4.890937 5.493714 5.002938 6.736324 7.130184 1.852347 0.000000 6.768177 5.183662 6.097324 2.206007 3.933618 2.982956 6.822286 7.442435 2.271863 1.096185 4.926716 2.817940 5.080367 4.190465 7.310731 6.580645 7.629805 8.272937 3.190629 2.568131 0.000000 7.745214 6.080115 6.873062 2.187581 4.521935 3.726731 7.331326 8.046382 2.290427 1.093878 5.699054 3.378749 5.974183 5.067046 7.904105 6.819756 8.060123 9.007222 2.627666 3.189977 1.851620 0.000000 0.6261249 0.4568562 0.2700177 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= 164 164 164 164 165 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 29236 LenC2= 5245 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1447.62130077846 -1447.61090576645 0.010395012006 -1447.72259731392 -0.111691547469 -1447.74139615110 -0.018798837180 -1447.78203800608 -0.040641854978 -1447.78428413450 -0.002246128418 -1447.78449921644 -0.000215081947 -1447.78457422427 -0.000075007824 -1447.78457660867 -0.000002384405 -1447.78470525828 -0.000128649604 -1447.78470550610 -0.000000247818 -1447.78470528767 0.000000218431 -1447.78470563870 -0.000000351029 -1447.78470565259 -0.000000013894 -1447.78470565291 -0.000000000317 -1447.78470565298 -0.000000000075 -1447.78470565299 -0.000000000013 -1447.78470565 17 1.443222866080e+03 -5.558965398904e+03 1.596031822593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36942531e-01 -1.18873053e+00 -1.79414847e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.058359870 -0.001202221 0.000974488 -0.019810054 0.042328424 0.001469597 0.008583102 0.012770010 -0.010024563 -0.017653815 0.000383427 0.013547950 0.003084785 0.003817252 0.000421045 0.006745051 -0.007135688 -0.000997324 0.005694436 -0.009589843 0.002948594 -0.015034789 -0.006426711 0.001692494 0.009039904 -0.011052469 -0.004084399 0.007681879 0.011113042 -0.004358131 0.009255525 -0.008915071 0.008178175 -0.006598689 0.000789037 -0.008087947 0.042375679 -0.001088440 -0.001155101 0.031151393 -0.033920289 -0.000686326 -0.003857526 0.000995720 0.001348234 -0.000254666 0.007291303 -0.001562414 0.006511768 0.002698940 -0.002428122 0.002367393 -0.002271139 0.001298231 0.000954913 0.003343000 -0.001307080 -0.006506278 0.003513373 0.002094669 -0.006308739 -0.003895042 0.001910862 0.000938598 -0.003546615 -0.001192932 0.058359870 0.013440794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1447.79938316363 -1447.79980360256 -0.000420438930 -1447.79978119908 0.000022403480 -1447.79981325470 -0.000032055622 -1447.79981391073 -0.000000656026 -1447.79990218367 -0.000088272943 -1447.79990227033 -0.000000086660 -1447.79990213807 0.000000132260 -1447.79990253546 -0.000000397386 -1447.79990256129 -0.000000025826 -1447.79990256224 -0.000000000959 -1447.79990256225 -0.000000000007 -1447.79990256227 -0.000000000018 -1447.79990256226 0.000000000012 -1447.79990256 14 1.442916271965e+03 -5.533550913412e+03 1.583583990772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V -100.717860 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97496 1.00954 1.09460 0.91948 1.78085 1.80378 1.80255 0.22902 0.22676 0.22766 0.64470 0.94154 0.91726 0.55358 0.94119 0.96508 0.74385 1.22399 0.97502 1.00968 1.09675 0.90876 1.79970 1.78563 1.80176 0.22728 0.22864 0.22778 0.88726 0.70538 0.90635 0.87434 0.63076 0.96327 1.15943 0.83070 0.84500 0.78317 0.99508 0.91846 1.10172 0.14500 0.01198 0.33718 1.15940 0.83076 0.84691 0.75430 0.92086 0.98394 1.11990 -0.02604 0.13842 0.34470 1.15968 0.83037 0.88243 0.73108 0.95981 1.08078 0.91052 -0.01190 0.19310 0.30336 1.15967 0.83039 0.88302 0.71625 0.97123 1.07048 0.91384 -0.03758 0.16190 0.29407 1.17431 0.81430 0.75370 0.60548 0.89780 0.83432 0.90624 0.11155 0.11294 0.18806 1.17434 0.81430 0.75424 0.61254 0.87974 0.86381 0.88547 0.10635 0.16187 0.16418 1.17432 0.81433 0.75359 0.60684 0.86146 0.87128 0.90232 0.15332 0.08480 0.17940 1.17432 0.81432 0.75378 0.60642 0.86315 0.86687 0.90558 0.15287 0.07878 0.18193 1.17440 0.81410 0.77904 0.25328 0.87897 0.88074 0.79559 -0.05473 -0.00574 0.20270 1.17437 0.81433 0.78102 0.30661 0.86958 0.87195 0.80902 -0.01115 0.27977 0.21435 1.17432 0.81404 0.73056 0.65311 0.76371 0.91488 0.90714 -0.01545 -0.02399 0.27071 1.17443 0.81408 0.75388 0.57176 0.89007 0.82998 0.81376 0.06360 0.02750 0.22568 0.51367 0.24038 0.50958 0.23048 0.51167 0.24003 0.51353 0.23340 0.51403 0.24084 0.51099 0.24172 0.51065 0.23841 0.51380 0.23962 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 Cl Cl N N N N C C C C C C C C H H H H H H H H -0.000405 0.003805 -0.127722 -0.073146 -0.039239 0.036710 -0.398696 -0.416832 -0.401640 -0.398035 0.281642 -0.109852 -0.189037 -0.164737 0.245945 0.259935 0.248296 0.253073 0.245134 0.247287 0.250933 0.246580 0.00000 7.14472302e-01 -1.50069386e+00 -3.00847976e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8160 -3.8144 -0.0765 4.2253 -83.3632 -91.9881 -93.9538 6.3271 6.7337 3.6948 6.4052 -2.2198 -4.1854 6.3271 6.7337 3.6948 110.3861 -65.8933 -8.9985 10.8067 -15.2250 0.8189 20.9733 -6.8121 -6.0501 -2.8793 -2540.9824 -1919.6872 -178.2240 -17.5231 -75.0878 -39.3136 -90.2791 -74.3390 -82.2568 -744.2310 -502.3392 -369.9678 -18.9280 -21.9150 -26.0049 0 -1447.7999026 2.882E-9 3.242E-4 4.7621003,-1.6503336,-3.1117666,4.70405,5.0063362,2.7469796 C01 [X(C8H8Cl2N4)] 0.7144723 -1.5006939 -0.0300848 @ -0.000293950 0.000157191 0.000030066 0.000340994 -0.000402641 0.000016427 0.000028813 -0.000286617 -0.000370553 0.000154905 -0.000009857 0.000196064 0.000085960 -0.000065637 -0.000025685 0.000816938 -0.000318077 -0.000131217 -0.000573311 0.000441566 0.000022830 0.000518453 -0.000106951 0.000235148 -0.000067668 0.000529653 -0.000144320 -0.000147588 -0.000557623 -0.000098634 0.000560266 0.000532358 0.000376353 -0.000637384 0.000250398 0.000068197 -0.000329221 -0.001032524 -0.000093155 -0.000483995 0.001068679 -0.000027927 0.000115301 -0.000077638 -0.000001860 0.000121945 -0.000105596 0.000048576 -0.000207089 0.000026758 -0.000071253 -0.000104634 0.000020366 -0.000074470 0.000027481 -0.000111463 0.000023334 0.000010816 -0.000165219 0.000009968 0.000021962 0.000143682 -0.000002730 0.000041007 0.000069191 0.000014842 223.01839999999987 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,1,2,6,5,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.2,12.2/rA:22ClClNNN2N2CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000202713 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.01839999999987 0 1 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,1,2,6,5,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.2,12.2/rA:22ClClNNN2N2CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29291.inp" -scrdir="/scratch/" chk=000202713-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 000202713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 3 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001088 0.000328 0.015845 0.005077 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.292804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.2507264326 172 392 172 59 59 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 22 22 22 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 0 223.01839999999987 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,1,2,6,5,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.2,12.2/rA:22ClClNNN2N2CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301244 0.000000 3.093098 5.261007 0.000000 5.917974 5.046603 4.714898 0.000000 4.092689 4.585486 2.358608 2.356299 0.000000 4.089190 2.699051 4.178619 2.354269 2.438654 0.000000 4.417265 6.567794 1.479847 5.159188 2.973767 5.186880 0.000000 3.363864 6.016070 1.489677 5.867849 3.573039 5.276362 1.536439 0.000000 6.957262 6.297025 5.309202 1.478934 3.102923 3.631533 5.559095 6.546788 0.000000 6.940284 5.551837 5.964071 1.477579 3.649498 3.060582 6.490958 7.218867 1.541078 0.000000 2.816269 4.113262 1.389460 3.593940 1.367460 2.792712 2.544525 2.584135 4.429608 4.821601 0.000000 4.532893 3.977488 3.595771 1.387906 1.367431 1.375625 4.323581 4.777955 2.566992 2.561661 2.334144 0.000000 1.804562 2.801075 2.462304 4.113597 2.437659 2.420164 3.790341 3.324169 5.184406 5.164819 1.434735 2.728527 0.000000 2.828952 1.819740 3.704090 3.561702 2.766244 1.340790 4.932134 4.650946 4.785590 4.368738 2.416220 2.307985 1.405996 0.000000 5.159819 7.416274 2.185114 5.784177 3.682399 5.986547 1.094042 2.282052 5.938738 7.016502 3.359885 5.047803 4.625367 5.773916 0.000000 4.974846 6.718332 2.204650 4.692604 2.805644 5.058486 1.095721 2.271415 5.106573 6.086603 2.782584 4.063243 4.077758 5.018677 1.853169 0.000000 3.339796 5.805205 2.220716 5.927151 3.803269 5.220888 2.261345 1.096149 6.789923 7.335531 2.851396 4.846259 3.342703 4.560582 3.177592 2.561459 0.000000 3.551502 6.563007 2.195827 6.835057 4.496304 6.112401 2.288769 1.093428 7.456564 8.134233 3.407175 5.698725 3.961754 5.355053 2.620915 3.193100 1.852734 0.000000 7.771434 7.212938 5.886813 2.189387 3.762601 4.517257 5.882637 6.998138 1.093952 2.290440 5.128249 3.385912 6.003329 5.673142 6.218557 5.273348 7.199273 7.944806 0.000000 6.797420 6.448790 4.987704 2.207678 3.053611 3.907264 5.275860 6.322790 1.096368 2.271049 4.269845 2.826221 5.113759 4.890937 5.493714 5.002938 6.736324 7.130184 1.852347 0.000000 6.768177 5.183662 6.097324 2.206007 3.933617 2.982956 6.822286 7.442435 2.271863 1.096186 4.926715 2.817940 5.080367 4.190465 7.310732 6.580645 7.629804 8.272936 3.190629 2.568131 0.000000 7.745213 6.080114 6.873061 2.187581 4.521934 3.726731 7.331326 8.046382 2.290427 1.093878 5.699053 3.378748 5.974182 5.067046 7.904105 6.819755 8.060123 9.007221 2.627666 3.189977 1.851620 0.000000 C8H8Cl2N4 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 0 223.01839999999987 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,1,2,6,5,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.2,12.2/rA:22ClClNNN2N2CCCCC3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6261248 0.4568562 0.2700177 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= 29236 LenC2= 5245 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1447.64617649609 -1447.60265781825 0.043518677840 -1447.72431270412 -0.121654885867 -1447.75745610480 -0.033143400677 -1447.79602625020 -0.038570145407 -1447.79938844807 -0.003362197865 -1447.79970770246 -0.000319254391 -1447.79980942960 -0.000101727145 -1447.79981352784 -0.000004098235 -1447.79983811126 -0.000024583421 -1447.79983802404 0.000000087221 -1447.79983818802 -0.000000163985 -1447.79983841722 -0.000000229200 -1447.79983844738 -0.000000030155 -1447.79983844907 -0.000000001688 -1447.79983844924 -0.000000000171 -1447.79983844921 0.000000000029 -1447.79983844925 -0.000000000037 -1447.79983845 18 1.442916500284e+03 -5.533551591797e+03 1.583584526632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.66D-15 1.45D-09 XBig12= 4.27D+02 1.16D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.66D-15 1.45D-09 XBig12= 1.39D+02 2.20D+00. 66 vectors produced by pass 2 Test12= 9.66D-15 1.45D-09 XBig12= 1.16D+00 1.58D-01. 66 vectors produced by pass 3 Test12= 9.66D-15 1.45D-09 XBig12= 1.10D-03 3.07D-03. 57 vectors produced by pass 4 Test12= 9.66D-15 1.45D-09 XBig12= 2.45D-07 3.76D-05. 13 vectors produced by pass 5 Test12= 9.66D-15 1.45D-09 XBig12= 2.69D-11 4.47D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.45D-09 XBig12= 2.34D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.366 -0.354 164.669 -4.575 3.041 66.897 364.735 2.261 308.111 -25.884 12.334 111.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.300S Tue Nov 7 12:22:33 2017 -100.71782 -100.70702 -14.04381 -14.03745 -14.01709 -14.01352 -10.01813 -10.01264 -10.00809 -9.97961 -9.95922 -9.95386 -9.95347 -9.95224 -9.19658 -9.18593 -7.02281 -7.01194 -7.00847 -7.00790 -6.99832 -6.99705 -0.95520 -0.93064 -0.90232 -0.84312 -0.81111 -0.76779 -0.73245 -0.68099 -0.65500 -0.58856 -0.58598 -0.56360 -0.54993 -0.50786 -0.50261 -0.47685 -0.46324 -0.46030 -0.42887 -0.40707 -0.39772 -0.35861 -0.35486 -0.34400 -0.33781 -0.33412 -0.32846 -0.32500 -0.32000 -0.28877 -0.28573 -0.27579 -0.26661 -0.25441 -0.22239 -0.21700 -0.20068 -0.07361 -0.06230 -0.04440 0.00304 0.03577 0.04460 0.05020 0.06728 0.07538 0.08317 0.09177 0.09400 0.09693 0.13976 0.14621 0.17626 0.19403 0.19673 0.20284 0.20951 0.21473 0.22588 0.22792 0.23740 0.24335 0.24627 0.25806 0.26286 0.26983 0.28046 0.28122 0.29133 0.31659 0.32106 0.33525 0.34735 0.35668 0.36486 0.36887 0.37392 0.37774 0.38861 0.40579 0.41473 0.42628 0.43681 0.44490 0.46628 0.47916 0.50170 0.50963 0.54885 0.57456 0.57757 0.62676 0.63423 0.65039 0.66132 0.67521 0.70279 0.70997 0.72507 0.73031 0.75551 0.76788 0.79687 0.81134 0.83019 0.83618 0.85976 0.87114 0.87838 0.89476 0.95178 0.96310 0.98315 1.01318 1.02788 1.05156 1.07872 1.08972 1.09484 1.15718 1.17647 1.19970 1.22366 1.25238 1.32982 1.39126 1.45818 1.50463 5.85880 5.86358 5.88993 5.89051 5.91509 5.95974 8.76424 8.91221 22.30145 22.43355 22.45164 22.45598 22.52507 22.55770 22.56294 22.66821 31.46302 31.49389 31.53038 31.55671 217.66380 217.82722 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 Cl Cl N N N N C C C C C C C C H H H H H H H H -0.000341 0.003744 -0.127639 -0.073238 -0.039264 0.036531 -0.398702 -0.416920 -0.401717 -0.398069 0.281361 -0.109176 -0.189191 -0.164695 0.245952 0.259951 0.248321 0.253105 0.245196 0.247258 0.250935 0.246599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl N N N N C C C C C C C C -0.000341 0.003744 -0.127639 -0.073238 -0.039264 0.036531 0.107201 0.084505 0.090736 0.099465 0.281361 -0.109176 -0.189191 -0.164695 0.00000 -4.19291638e-01 -1.60751011e+00 -5.76431397e-02 1.96366353e+02 -3.54104151e-01 1.64669013e+02 -4.57456441e+00 3.04102754e+00 6.68973730e+01 -11.5772 -6.6744 0.0027 0.0032 0.0036 2.8026 50.7971 67.7762 83.2713 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 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