Gaussian 09 GINC-KIMIK2021 CBGUSER 000248044 EM64L-G09RevD.01 28-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 171.56269999999995 0 1 AuxInfo=1/0/N:8,12,11,9,7,10,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2/rA:21ClNN2C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s2;s5;s1s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20284.inp" -scrdir="/scratch/" chk=000248044.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 000248044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 12 12 12 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 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 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 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 1 2 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 10 4 6 8 5 6 5 7 9 10 11 13 14 15 16 12 17 18 19 12 20 21 1.7894 1.4057 1.4197 1.4653 1.4047 1.3508 1.441 1.4092 1.4115 1.4819 1.3823 1.0848 1.1079 1.105 1.1041 1.3813 1.0887 1.11 1.1162 1.4232 1.0898 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 11 2 2 2 14 14 15 5 5 12 1 1 1 6 6 18 7 7 12 9 9 11 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 8 8 6 5 7 7 4 9 9 3 10 10 11 13 13 14 15 16 15 16 16 12 17 17 6 18 19 18 19 19 12 20 20 11 21 21 106.6462 126.1523 126.9463 106.0886 105.674 132.9091 121.4127 109.7217 130.3046 119.9737 111.8509 124.0215 124.0907 117.0867 120.9827 121.9304 110.8745 110.8464 110.7395 107.8701 108.3839 108.0136 117.8645 119.6208 122.5147 110.2958 107.9363 107.8631 111.9907 110.501 108.1162 121.935 119.8163 118.2486 121.7269 119.9726 118.3005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 4 4 8 8 4 4 4 6 6 6 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 13 13 5 5 17 17 7 7 20 20 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 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 7 5 7 3 10 3 10 14 15 16 14 15 16 4 9 2 10 3 9 3 9 11 13 11 13 12 17 12 17 1 18 19 1 18 19 12 20 12 20 11 21 11 21 9 21 9 21 -1.3196 179.4474 -175.8254 4.9417 1.3441 179.2119 175.793 -6.3392 92.7777 -147.4446 -27.5753 -80.6314 39.1464 159.0156 -0.1184 179.8711 -0.7523 -178.6183 0.9223 -179.0685 -179.736 0.2733 178.958 -1.1829 -0.1767 179.6824 179.8149 -0.088 -0.1965 179.9006 53.7771 -66.4519 172.9499 -128.6127 111.1583 -9.4399 0.016 179.949 -179.8417 0.0914 0.0396 -179.8954 179.9394 0.0044 0.0535 179.9896 -179.8805 0.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4169 LenP2D= 14512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.37D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00593 0.00919 0.01564 0.01748 0.01764 0.01955 0.02034 0.02069 0.02154 0.02179 0.02232 0.03688 0.04412 0.05476 0.06999 0.07496 0.07998 0.13922 0.14255 0.15955 0.15984 0.16002 0.16037 0.16102 0.16190 0.17093 0.18162 0.19987 0.22008 0.22647 0.24059 0.24598 0.25054 0.26221 0.28067 0.32099 0.32588 0.32732 0.33134 0.33904 0.34781 0.34862 0.34936 0.35030 0.35416 0.35669 0.36675 0.40332 0.40958 0.41489 0.42539 0.44067 0.47135 0.48620 0.50751 0.54531 RFO step: Lambda=-1.50391585D-07. 1 2 3 0.00106408 0.00000116 0.00000000 0.00000118 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.64405 2.64863 2.66269 2.77133 2.66191 2.55215 2.71914 2.66693 2.67333 2.79500 2.66524 2.06931 2.08640 2.07974 2.08882 2.66194 2.06753 2.07716 2.07164 2.69852 2.07043 2.06976 1.86093 2.19035 2.23186 1.83265 1.84117 2.30617 2.13584 1.92205 2.26640 2.09473 1.96792 2.16441 2.15077 2.03587 2.13528 2.11203 1.91693 1.91579 1.94015 1.87933 1.89972 1.91082 2.05746 2.09958 2.12614 1.95357 1.80104 1.83483 1.99902 1.91553 1.95071 2.12345 2.08130 2.07843 2.11901 2.08689 2.07728 0.00117 -3.14092 -3.13086 0.01023 -0.00631 3.12179 3.12542 -0.02967 0.80746 2.87053 -1.29602 -2.32253 -0.25946 1.85718 -0.00763 3.13678 0.00858 -3.11964 0.00399 -3.14011 -3.13717 0.00192 -3.14068 0.00495 0.00035 -3.13721 3.13554 -0.00272 -0.00300 -3.14126 1.23396 -0.80833 -3.01893 -1.92251 2.31838 0.10778 -0.00147 3.14135 3.13615 -0.00422 0.00193 -3.13901 3.14014 -0.00080 0.00034 3.14128 3.14071 -0.00153 -0.00009 -0.00005 0.00008 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00011 0.00013 0.00009 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00007 0.00003 0.00000 -0.00002 -0.00012 0.00009 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00012 -0.00013 -0.00001 0.00001 0.00000 0.00011 -0.00003 0.00002 0.00006 0.00005 -0.00020 0.00000 -0.00002 0.00001 0.00006 0.00001 0.00003 0.00004 -0.00002 -0.00013 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00009 -0.00048 -0.00043 -0.00004 -0.00027 0.00049 0.00026 -0.00106 -0.00094 -0.00121 -0.00169 -0.00157 -0.00183 0.00000 -0.00004 0.00002 0.00025 -0.00002 0.00002 -0.00007 -0.00003 0.00008 -0.00015 0.00014 -0.00009 -0.00006 0.00007 -0.00011 0.00002 0.00039 0.00030 0.00046 0.00014 0.00005 0.00021 -0.00012 -0.00011 0.00011 0.00011 0.00013 0.00008 0.00000 -0.00006 -0.00001 0.00004 -0.00002 0.00003 -0.00046 -0.00011 0.00007 -0.00025 -0.00010 -0.00013 -0.00011 0.00002 0.00005 -0.00010 -0.00005 0.00002 -0.00015 0.00000 0.00013 -0.00004 0.00000 0.00001 -0.00004 0.00009 0.00001 0.00000 0.00000 0.00020 -0.00021 -0.00008 -0.00007 0.00003 0.00004 0.00013 -0.00013 0.00000 0.00002 -0.00023 0.00023 -0.00003 -0.00009 0.00012 0.00026 -0.00016 -0.00003 0.00030 0.00009 -0.00046 0.00000 -0.00023 0.00023 0.00023 0.00019 0.00016 -0.00018 -0.00010 -0.00025 0.00001 0.00008 -0.00009 -0.00002 0.00017 -0.00015 -0.00002 -0.00011 -0.00011 -0.00021 -0.00019 0.00081 -0.00008 0.00092 -0.00126 -0.00083 -0.00153 -0.00138 -0.00096 -0.00165 -0.00031 0.00011 0.00031 -0.00068 0.00020 -0.00017 0.00029 -0.00009 -0.00031 0.00005 -0.00042 -0.00006 0.00013 -0.00028 0.00059 0.00018 0.00041 0.00012 0.00069 0.00152 0.00122 0.00179 0.00043 0.00043 0.00007 0.00007 -0.00058 -0.00041 -0.00017 0.00000 0.00007 -0.00010 0.00007 -0.00010 -0.00068 0.00000 0.00020 -0.00016 -0.00007 -0.00008 -0.00011 0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00017 -0.00012 0.00022 -0.00005 0.00000 0.00003 -0.00002 0.00007 0.00001 0.00000 -0.00003 0.00026 -0.00022 -0.00009 -0.00007 0.00004 0.00004 0.00018 -0.00019 0.00000 0.00002 -0.00011 0.00010 -0.00004 -0.00008 0.00011 0.00037 -0.00019 -0.00001 0.00036 0.00014 -0.00066 0.00000 -0.00024 0.00025 0.00029 0.00021 0.00019 -0.00014 -0.00012 -0.00038 0.00002 0.00006 -0.00008 -0.00003 0.00018 -0.00015 0.00002 -0.00002 -0.00059 -0.00064 -0.00023 0.00055 0.00041 0.00118 -0.00232 -0.00178 -0.00274 -0.00307 -0.00252 -0.00349 -0.00031 0.00007 0.00033 -0.00043 0.00018 -0.00016 0.00022 -0.00012 -0.00023 -0.00010 -0.00027 -0.00014 0.00006 -0.00021 0.00048 0.00020 0.00081 0.00043 0.00114 0.00166 0.00128 0.00200 0.00031 0.00031 0.00018 0.00018 -0.00045 -0.00033 -0.00017 -0.00005 0.00005 -0.00006 0.00005 -0.00007 3.64337 2.64862 2.66290 2.77117 2.66183 2.55207 2.71903 2.66694 2.67338 2.79498 2.66522 2.06932 2.08623 2.07962 2.08904 2.66189 2.06753 2.07718 2.07162 2.69858 2.07044 2.06976 1.86090 2.19061 2.23164 1.83256 1.84110 2.30620 2.13588 1.92224 2.26621 2.09473 1.96794 2.16430 2.15087 2.03583 2.13520 2.11214 1.91730 1.91560 1.94014 1.87969 1.89987 1.91016 2.05746 2.09934 2.12638 1.95386 1.80125 1.83502 1.99888 1.91541 1.95033 2.12347 2.08136 2.07835 2.11899 2.08707 2.07713 0.00119 -3.14094 -3.13145 0.00960 -0.00654 3.12233 3.12583 -0.02849 0.80513 2.86875 -1.29876 -2.32560 -0.26198 1.85370 -0.00794 3.13685 0.00891 -3.12007 0.00417 -3.14026 -3.13695 0.00180 -3.14091 0.00485 0.00007 -3.13735 3.13560 -0.00294 -0.00252 -3.14105 1.23477 -0.80791 -3.01778 -1.92085 2.31966 0.10978 -0.00116 -3.14152 3.13633 -0.00404 0.00148 -3.13934 3.13997 -0.00086 0.00039 3.14122 3.14076 -0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000024 0.004557 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.572527e-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 1 2 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 10 4 6 8 5 6 5 7 9 10 11 13 14 15 16 12 17 18 19 12 20 21 1.9283 1.4016 1.409 1.4665 1.4086 1.3505 1.4389 1.4113 1.4147 1.4791 1.4104 1.095 1.1041 1.1005 1.1054 1.4086 1.0941 1.0992 1.0963 1.428 1.0956 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 11 2 2 2 14 14 15 5 5 12 1 1 1 6 6 18 7 7 12 9 9 11 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 8 8 6 5 7 7 4 9 9 3 10 10 11 13 13 14 15 16 15 16 16 12 17 17 6 18 19 18 19 19 12 20 20 11 21 21 106.6235 125.4977 127.8762 105.0033 105.4916 132.1337 122.3747 110.1256 129.8551 120.0191 112.7538 124.0116 123.2299 116.6467 122.3427 121.0102 109.8322 109.7666 111.1623 107.6778 108.8461 109.4821 117.884 120.2971 121.8186 111.9311 103.192 105.128 114.5352 109.7519 111.7673 121.665 119.2497 119.0853 121.4104 119.5701 119.0195 -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 = 0.0|-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 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 6 6 8 8 4 4 8 8 4 4 4 6 6 6 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 13 13 5 5 17 17 7 7 20 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 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 7 5 7 3 10 3 10 14 15 16 14 15 16 4 9 2 10 3 9 3 9 11 13 11 13 12 17 12 17 1 18 19 1 18 19 12 20 12 20 11 21 11 21 9 21 9 0.0671 -179.9615 -179.3851 0.5863 -0.3615 178.8653 179.0735 -1.6998 46.2639 164.469 -74.2564 -133.0711 -14.866 106.4086 -0.4372 179.7245 0.4917 -178.742 0.2285 -179.9148 -179.7465 0.1102 -179.9476 0.2837 0.0199 -179.7488 179.6531 -0.1561 -0.1716 -179.9808 70.701 -46.3141 -172.9719 -110.1515 132.8334 6.1756 -0.084 -180.0139 179.688 -0.2419 0.1105 -179.8521 179.9166 -0.046 0.0195 179.9824 179.9496 -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 0 171.56269999999995 AuxInfo=1/0/N:8,12,11,9,7,10,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2/rA:21ClNN2C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s2;s5;s1s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203009 0.000000 3.819520 2.295156 0.000000 4.461220 1.405731 2.327229 0.000000 4.733548 2.268753 1.404710 1.441044 0.000000 2.690220 1.419732 1.350767 2.266084 2.202142 0.000000 5.650808 2.580568 3.659988 1.409198 2.485812 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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AuxInfo=1/0/N:8,12,11,9,7,10,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2/rA:21ClNN2C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s2;s5;s1s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.479617 0.000000 3.808970 2.298121 0.000000 4.655032 1.401592 2.334410 0.000000 4.787355 2.261029 1.408619 1.438907 0.000000 2.834891 1.409037 1.350540 2.253842 2.189322 0.000000 5.869435 2.571021 3.674402 1.411278 2.497368 3.648951 0.000000 3.609516 1.466524 3.713900 2.549951 3.689927 2.583297 3.203346 0.000000 6.099627 3.604034 2.557257 2.471534 1.414667 3.579908 2.902510 4.967099 0.000000 1.928347 2.550381 2.490147 3.681685 3.623117 1.479053 5.038589 3.137691 4.970005 0.000000 6.951081 3.767591 4.204941 2.401307 2.814652 4.580204 1.410386 4.589127 2.473884 6.046001 0.000000 7.049283 4.164910 3.777552 2.793333 2.418573 4.554938 2.478484 5.306994 1.408638 6.019448 1.427994 0.000000 6.159199 2.939601 4.534866 2.200979 3.498675 4.237770 1.095030 3.045362 3.997486 5.489687 2.186234 3.472818 0.000000 4.110146 2.113842 4.333922 2.791227 4.074513 3.349155 3.059444 1.104076 5.211736 4.011632 4.438156 5.335649 2.662343 0.000000 2.837677 2.110348 4.022198 3.418817 4.337903 2.719107 4.240234 1.100549 5.700322 2.725584 5.600287 6.206463 4.120838 1.779931 0.000000 4.480274 2.131416 4.289354 2.984245 4.171683 3.225495 3.410471 1.105358 5.368445 3.735698 4.776797 5.593578 3.095657 1.797011 1.801239 0.000000 6.521776 4.441824 2.872585 3.466369 2.181735 4.117405 3.996583 5.867992 1.094090 5.361587 3.473740 2.192352 5.091570 6.181247 6.502159 6.295471 0.000000 2.427793 2.858142 3.312226 4.120687 4.298316 2.178531 5.377318 3.036202 5.668842 1.099184 6.494797 6.616988 5.674032 4.037872 2.490988 3.369124 6.135897 0.000000 2.454326 3.431941 2.594087 4.353762 3.942521 2.117856 5.757768 4.200491 5.144728 1.096265 6.604683 6.352281 6.338027 5.066028 3.820175 4.753608 5.314948 1.817614 0.000000 7.917790 4.707032 5.299984 3.400882 3.909936 5.626984 2.167867 5.336340 3.453362 7.078380 1.095623 2.181889 2.509938 5.043359 6.387525 5.428324 4.364950 7.476159 7.676934 0.000000 8.067665 5.258872 4.704892 3.888254 3.416048 5.591091 3.456321 6.393231 2.169474 7.038854 2.180879 1.095268 4.359281 6.382808 7.299963 6.652106 2.526083 7.661089 7.295891 2.491912 0.000000 1.9532753 0.4718221 0.4064760 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4158 LenP2D= 14463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.06D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -917.039054251294 -917.026749160716 0.012305090579 -917.165203828463 -0.138454667747 -917.188730625555 -0.023526797092 -917.222119765704 -0.033389140149 -917.224996804353 -0.002877038649 -917.225194044702 -0.000197240349 -917.225215221048 -0.000021176345 -917.225216196700 -0.000000975652 -917.225301065034 -0.000084868334 -917.225301256564 -0.000000191530 -917.225301197502 0.000000059062 -917.225301338839 -0.000000141338 -917.225301349568 -0.000000010729 -917.225301350380 -0.000000000812 -917.225301350393 -0.000000000013 -917.225301350397 -0.000000000005 -917.225301350 17 9.139867241354e+02 -3.644989374404e+03 1.069322938727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54202773e-02 1.20847448e+00 -3.42361600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028789720 0.015111805 0.029565095 0.001604520 -0.004229330 -0.000868207 0.007277503 -0.003293915 0.000368475 0.003251358 -0.006771740 -0.001945817 0.006277485 0.008725305 -0.000495582 -0.021258638 -0.001910932 -0.001719364 0.020387173 0.008372019 -0.001418178 0.001425408 0.005548684 0.002070113 0.016903729 -0.011293402 -0.003548825 -0.009451550 -0.022287301 -0.030048395 -0.017916205 -0.006936695 0.001543207 -0.016859040 0.008206372 0.003268123 -0.001396060 0.007487171 0.001153265 -0.000660713 0.000080071 -0.002405301 -0.002109635 -0.000585640 0.001022070 -0.001413419 -0.002647000 -0.001358739 -0.000863518 -0.003746680 -0.000375138 -0.000028704 -0.000093824 0.004442568 -0.007347663 0.009695044 -0.000179989 -0.002916245 0.002771072 0.000683111 -0.003695505 -0.002201081 0.000247509 0.030048395 0.009859793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.235336141467 -917.235351053847 -0.000014912380 -917.235350453941 0.000000599906 -917.235351277749 -0.000000823807 -917.235351340164 -0.000000062416 -917.235351344939 -0.000000004774 -917.235351345349 -0.000000000411 -917.235351345388 -0.000000000039 -917.235351345384 0.000000000004 -917.235351345 9 9.136944837343e+02 -3.624196604019e+03 1.059101348132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -100.690329 -14.068665 -13.997746 -9.979674 -9.971666 -9.952991 -9.950409 -9.933544 -9.919307 -9.914230 -9.910717 -9.908874 -9.168722 -6.994541 -6.980994 -6.980709 -0.948797 -0.829152 -0.783049 -0.763211 -0.695693 -0.685809 -0.665139 -0.634375 -0.562293 -0.550004 -0.525816 -0.476207 -0.470330 -0.440783 -0.432458 -0.409247 -0.401625 -0.395370 -0.388399 -0.379719 -0.371984 -0.359717 -0.328936 -0.319897 -0.302544 -0.271853 -0.260197 -0.256966 -0.226428 -0.214422 -0.207248 -0.083202 -0.033481 -0.021985 0.019380 0.067646 0.070335 0.091279 0.105198 0.108546 0.118336 0.127847 0.136696 0.138077 0.147107 0.151354 0.177615 0.184664 0.194520 0.204480 0.215418 0.226532 0.234131 0.256126 0.269180 0.276729 0.277481 0.282498 0.315801 0.325862 0.328671 0.332009 0.346052 0.359844 0.365875 0.371539 0.373807 0.382336 0.388215 0.393180 0.406580 0.414171 0.429831 0.442870 0.456511 0.484668 0.495312 0.512201 0.525491 0.576541 0.595540 0.607253 0.620056 0.625381 0.635199 0.652525 0.672556 0.688670 0.698456 0.724473 0.735517 0.778635 0.874429 0.885814 0.903187 0.931603 0.933093 0.958377 0.972226 1.012330 1.022993 1.054640 1.083337 1.103392 1.121894 1.139561 1.148508 1.168917 1.192816 1.239412 1.274784 1.443119 1.459878 1.482335 5.905250 5.914066 5.924965 8.665856 22.311343 22.440448 22.517786 22.544460 22.570333 22.595869 22.644596 22.670813 22.766142 31.498303 31.556656 217.537134 137.017160 22.045029 22.046637 15.955360 15.957003 15.957299 15.953253 15.952947 15.955206 15.956485 15.954954 15.956484 21.398683 20.480139 20.497562 20.497988 1.791408 1.994768 1.769164 2.109951 1.846104 1.863709 1.720833 1.870580 1.585904 1.591241 1.490549 1.317280 1.497304 1.129983 1.296436 1.250345 1.191321 1.405652 1.423320 1.356720 1.359096 1.521156 1.468215 1.414991 1.201772 1.389980 2.325674 2.327741 1.926638 1.378541 1.448679 2.040002 1.708599 1.638691 1.974146 1.250397 1.521314 1.241780 1.626240 1.348097 1.350146 1.194305 1.312133 1.193871 1.438031 1.197819 1.429634 1.529551 1.493259 1.553733 1.262567 1.502921 1.610186 1.291277 1.564485 1.456682 1.444932 1.904643 1.868600 1.328403 1.523538 1.237696 1.610905 1.581760 1.858108 2.010445 1.573769 1.819961 2.284595 1.915594 1.710296 1.903820 2.318615 2.355264 1.570387 2.533735 1.661228 2.510641 2.741311 2.407404 2.236421 2.182616 2.658765 2.634794 2.414675 2.293355 2.313935 2.674758 2.983748 2.814516 3.062367 2.736737 3.087003 2.844852 2.812325 2.800180 2.933839 2.923796 2.998716 2.834473 2.995565 2.635096 2.813275 2.872788 2.842329 2.767056 2.784766 2.655877 2.605002 2.739906 2.726614 3.032583 3.893681 4.225982 16.519643 16.523581 16.565800 34.755404 57.408408 57.412928 57.396765 57.404716 57.403254 57.385492 57.396306 57.396587 57.381643 80.071432 80.068633 561.716901 9.136944837343D+02 PT2293.700S 2018-01-28T01:47:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N C C C C C C C C C H H H H H H H H H 0.000799 -0.207685 -0.077147 0.306803 -0.000170 0.281922 -0.371854 -0.644401 -0.334611 -0.779511 -0.218396 -0.228408 0.236200 0.260479 0.247928 0.229569 0.253383 0.275301 0.312483 0.227175 0.230142 0.00000 -9.95299 -9.95041 -9.93354 -9.91931 -9.91423 -9.91072 -9.90887 -9.16872 -6.99454 -6.98099 -6.98071 -0.94880 -0.82915 -0.78305 -0.76321 -0.69569 -0.68581 -0.66514 -0.63438 -0.56229 -0.55000 -0.52582 -0.47621 -0.47033 -0.44078 -0.43246 -0.40925 -0.40162 -0.39537 -0.38840 -0.37972 -0.37198 -0.35972 -0.32894 -0.31990 -0.30254 -0.27185 -0.26020 -0.25697 -0.22643 -0.21442 -0.20725 -0.08320 -0.03348 -0.02198 0.01938 0.06765 0.07033 0.09128 0.10520 0.10855 0.11834 0.12785 0.13670 0.13808 0.14711 0.15135 0.17761 0.18466 0.19452 0.20448 0.21542 0.22653 0.23413 0.25613 0.26918 0.27673 0.27748 0.28250 0.31580 0.32586 0.32867 0.33201 0.34605 0.35984 0.36588 0.37154 0.37381 0.38234 0.38822 0.39318 0.40658 0.41417 0.42983 0.44287 0.45651 0.48467 0.49531 0.51220 0.52549 0.57654 0.59554 0.60725 0.62006 0.62538 0.63520 0.65253 0.67256 0.68867 0.69846 0.72447 0.73552 0.77864 0.87443 0.88581 0.90319 0.93160 0.93309 0.95838 0.97223 1.01233 1.02299 1.05464 1.08334 1.10339 1.12189 1.13956 1.14851 1.16892 1.19282 1.23941 1.27478 1.44312 1.45988 1.48233 5.90525 5.91407 5.92497 8.66586 22.31134 22.44045 22.51779 22.54446 22.57033 22.59587 22.64460 22.67081 22.76614 31.49830 31.55666 217.53713 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 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 -100.69033 -14.06866 -13.99775 -9.97967 -9.97167 -9.95299 -9.95041 -9.93354 -9.91931 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97419 1.01224 1.08148 0.93335 1.79621 1.80211 1.78870 0.22856 0.22793 0.22902 0.83160 0.90897 0.73781 0.88171 0.97228 0.70243 1.15917 0.83103 0.82520 0.71722 0.97988 0.97458 1.13511 0.09231 0.08884 0.40147 1.15985 0.83021 0.89204 0.77598 0.91209 1.10653 0.87894 -0.03262 0.26339 0.29147 1.17432 0.81395 0.76161 0.30152 0.83588 0.93069 0.83538 -0.09466 -0.06729 0.19921 1.17433 0.81395 0.76264 0.38994 0.89222 0.88710 0.82288 -0.05760 0.08993 0.21915 1.17438 0.81417 0.77573 0.24681 0.90592 0.80797 0.84307 -0.17148 0.07089 0.21394 1.17433 0.81413 0.74627 0.53793 0.89932 0.93444 0.79814 0.03717 0.17142 0.25203 1.17421 0.81442 0.73363 0.72042 0.94757 0.79250 0.96262 0.19726 0.10025 0.20984 1.17438 0.81408 0.75328 0.55455 0.90380 0.94693 0.76202 0.02588 0.16731 0.22530 1.17440 0.81409 0.72531 0.86896 0.84797 0.99306 0.76866 0.11991 0.31648 0.13340 1.17442 0.81415 0.75509 0.53281 0.92110 0.91238 0.76451 0.08775 0.01079 0.24453 1.17441 0.81417 0.75363 0.52640 0.92874 0.90380 0.77319 0.12401 -0.01360 0.24509 0.51424 0.24944 0.50917 0.24586 0.50836 0.22568 0.50974 0.24940 0.51248 0.23612 0.50864 0.21495 0.50474 0.18395 0.51558 0.25919 0.51548 0.25623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N C C C C C C C C C H H H H H H H H H -0.076450 -0.204815 -0.077877 0.309399 0.005456 0.318588 -0.365178 -0.652723 -0.327521 -0.762241 -0.217536 -0.229851 0.236318 0.244975 0.265953 0.240854 0.251403 0.276408 0.311310 0.225237 0.228291 0.00000 -4.01691430e-01 1.41496337e+00 -5.07751939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0210 3.5965 -1.2906 3.9551 -76.0846 -71.3773 -79.6151 4.0125 -7.5707 0.3418 -0.3923 4.3151 -3.9228 4.0125 -7.5707 0.3418 -142.2554 6.7813 -12.2868 -35.1270 -4.8976 -19.2350 -18.7957 -1.1732 -1.5465 -0.6764 -2770.1456 -631.6299 -200.7315 -27.1964 -112.8903 -8.8569 -21.7822 -13.2427 -27.5010 -525.7525 -492.0622 -148.4297 6.7362 -13.3405 -10.8547 0 -917.2353513 6.157E-9 5.141E-5 -0.2916791,3.2081485,-2.9164693,2.9831653,-5.6286602,0.2541025 C01 [X(C9H9Cl1N2)] -0.4016914 1.4149634 -0.5077519 @ -0.000035618 -0.000024060 -0.000072158 -0.000056333 0.000121936 0.000017529 -0.000000996 0.000007901 0.000055239 0.000015372 -0.000057086 -0.000005941 0.000088078 0.000084549 -0.000044597 -0.000008082 -0.000134969 -0.000104215 -0.000001940 0.000013010 0.000013304 -0.000018433 -0.000062606 0.000164757 -0.000040941 -0.000012774 0.000027284 0.000051936 0.000027721 0.000177737 0.000006431 0.000022856 -0.000001318 0.000007603 -0.000040247 -0.000016537 0.000008669 0.000008696 -0.000002029 0.000009893 -0.000000036 -0.000045888 -0.000044233 0.000001579 -0.000059293 0.000029625 0.000018337 -0.000066976 0.000029974 -0.000003617 0.000001980 -0.000005461 -0.000012097 -0.000007950 -0.000013365 0.000022547 -0.000018125 -0.000010800 -0.000000653 -0.000013118 -0.000011378 0.000019012 0.000000316 171.56269999999995 AuxInfo=1/0/N:8,12,11,9,7,10,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2/rA:21ClNN2C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s2;s5;s1s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000248044 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.56269999999995 0 1 AuxInfo=1/0/N:8,12,11,9,7,10,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2/rA:21ClNN2C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s2;s5;s1s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21294.inp" -scrdir="/scratch/" chk=000248044-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 000248044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 12 12 12 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 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 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 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| 0.000210 0.000061 0.011733 0.002600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.834899e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.1654012652 146 336 146 47 47 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 21 21 21 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 0 171.56269999999995 AuxInfo=1/0/N:8,12,11,9,7,10,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2/rA:21ClNN2C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s2;s5;s1s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.479618 0.000000 3.808972 2.298122 0.000000 4.655033 1.401592 2.334410 0.000000 4.787356 2.261029 1.408619 1.438907 0.000000 2.834892 1.409037 1.350540 2.253843 2.189323 0.000000 5.869436 2.571022 3.674402 1.411278 2.497369 3.648952 0.000000 3.609517 1.466524 3.713900 2.549951 3.689927 2.583297 3.203346 0.000000 6.099627 3.604034 2.557257 2.471534 1.414667 3.579908 2.902510 4.967099 0.000000 1.928348 2.550380 2.490147 3.681685 3.623117 1.479052 5.038589 3.137691 4.970004 0.000000 6.951081 3.767591 4.204941 2.401307 2.814652 4.580204 1.410385 4.589126 2.473883 6.046000 0.000000 7.049283 4.164910 3.777551 2.793333 2.418573 4.554938 2.478484 5.306994 1.408638 6.019447 1.427994 0.000000 6.159200 2.939601 4.534866 2.200980 3.498675 4.237770 1.095030 3.045361 3.997486 5.489686 2.186233 3.472818 0.000000 4.110146 2.113842 4.333922 2.791227 4.074513 3.349155 3.059444 1.104076 5.211736 4.011632 4.438155 5.335649 2.662343 0.000000 2.837677 2.110348 4.022199 3.418818 4.337904 2.719107 4.240234 1.100550 5.700322 2.725585 5.600287 6.206463 4.120838 1.779931 0.000000 4.480274 2.131416 4.289355 2.984246 4.171683 3.225494 3.410471 1.105358 5.368445 3.735698 4.776797 5.593578 3.095657 1.797010 1.801239 0.000000 6.521777 4.441824 2.872585 3.466369 2.181735 4.117406 3.996582 5.867991 1.094090 5.361587 3.473740 2.192352 5.091570 6.181247 6.502159 6.295471 0.000000 2.427794 2.858142 3.312226 4.120687 4.298315 2.178530 5.377318 3.036201 5.668842 1.099184 6.494796 6.616988 5.674031 4.037872 2.490987 3.369124 6.135897 0.000000 2.454326 3.431941 2.594088 4.353762 3.942521 2.117856 5.757768 4.200491 5.144728 1.096265 6.604683 6.352281 6.338026 5.066028 3.820175 4.753608 5.314949 1.817614 0.000000 7.917790 4.707032 5.299983 3.400882 3.909936 5.626984 2.167866 5.336339 3.453361 7.078379 1.095623 2.181889 2.509938 5.043358 6.387525 5.428323 4.364950 7.476158 7.676934 0.000000 8.067666 5.258872 4.704892 3.888254 3.416048 5.591091 3.456321 6.393230 2.169474 7.038853 2.180879 1.095268 4.359281 6.382807 7.299963 6.652106 2.526082 7.661088 7.295891 2.491913 0.000000 C9H9ClN2 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 0 171.56269999999995 AuxInfo=1/0/N:8,12,11,9,7,10,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2/rA:21ClNN2C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s2;s5;s1s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9532751 0.4718221 0.4064759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4158 LenP2D= 14463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.06D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -917.058296995843 -917.042561615576 0.015735380267 -917.176215744331 -0.133654128755 -917.197214868130 -0.020999123799 -917.232725548464 -0.035510680334 -917.234997677896 -0.002272129432 -917.235249282902 -0.000251605006 -917.235274280048 -0.000024997146 -917.235275510100 -0.000001230052 -917.235355204726 -0.000079694626 -917.235355307004 -0.000000102277 -917.235355342420 -0.000000035417 -917.235355451056 -0.000000108636 -917.235355455573 -0.000000004517 -917.235355455995 -0.000000000422 -917.235355456028 -0.000000000034 -917.235355456031 -0.000000000003 -917.235355456 17 9.136944791400e+02 -3.624196489299e+03 1.059101253438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177097. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 4.76D+02 1.64D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 9.02D+01 1.81D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 5.72D-01 1.27D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 2.40D-04 1.84D-03. 46 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 7.13D-08 3.31D-05. 7 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.18D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.92D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.801 -2.858 114.899 -6.341 -3.081 66.121 357.323 -8.970 245.127 -15.047 -10.886 111.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT761.100S 2018-01-28T01:50:32.000+01:00 -100.69034 -14.06866 -13.99774 -9.97967 -9.97167 -9.95299 -9.95041 -9.93354 -9.91931 -9.91423 -9.91072 -9.90887 -9.16873 -6.99455 -6.98100 -6.98072 -0.94880 -0.82915 -0.78305 -0.76321 -0.69569 -0.68581 -0.66514 -0.63438 -0.56229 -0.55000 -0.52581 -0.47621 -0.47033 -0.44078 -0.43246 -0.40925 -0.40163 -0.39537 -0.38840 -0.37972 -0.37199 -0.35972 -0.32893 -0.31989 -0.30254 -0.27185 -0.26021 -0.25697 -0.22643 -0.21442 -0.20725 -0.08320 -0.03348 -0.02199 0.01938 0.06765 0.07033 0.09128 0.10519 0.10854 0.11834 0.12785 0.13669 0.13806 0.14711 0.15135 0.17761 0.18466 0.19453 0.20447 0.21541 0.22653 0.23412 0.25613 0.26917 0.27671 0.27748 0.28250 0.31580 0.32587 0.32866 0.33202 0.34606 0.35985 0.36587 0.37154 0.37382 0.38233 0.38822 0.39319 0.40657 0.41416 0.42984 0.44286 0.45652 0.48467 0.49527 0.51220 0.52550 0.57655 0.59554 0.60729 0.62007 0.62539 0.63520 0.65257 0.67258 0.68871 0.69847 0.72451 0.73550 0.77864 0.87442 0.88581 0.90319 0.93160 0.93308 0.95836 0.97223 1.01234 1.02297 1.05465 1.08334 1.10341 1.12191 1.13955 1.14851 1.16890 1.19281 1.23942 1.27476 1.44312 1.45986 1.48231 5.90521 5.91404 5.92497 8.66585 22.31135 22.44045 22.51779 22.54446 22.57034 22.59587 22.64460 22.67082 22.76615 31.49830 31.55666 217.53712 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 Cl N N C C C C C C C C C H H H H H H H H H -0.076413 -0.204772 -0.077894 0.309248 0.005466 0.318688 -0.365206 -0.652788 -0.327536 -0.762313 -0.217511 -0.229830 0.236363 0.245000 0.265962 0.240856 0.251417 0.276418 0.311316 0.225238 0.228290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N C C C C C C C C C -0.076413 -0.204772 -0.077894 0.309248 0.005466 0.318688 -0.128843 0.099031 -0.076119 -0.174579 0.007727 -0.001540 0.00000 3.71302079e-01 1.37352830e+00 6.29861112e-01 1.87801063e+02 -2.85847035e+00 1.14899283e+02 -6.34130811e+00 -3.08111085e+00 6.61208295e+01 -7.1111 0.0013 0.0024 0.0030 6.9048 8.9718 56.0413 69.4245 91.7572 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 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