Gaussian 09 GINC-KIMIK2026 CBGUSER 000222874 EM64L-G09RevD.01 4-Dec-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 233.63049999999987 0 1 AuxInfo=1/0/N:15,14,12,10,13,9,8,6,11,7,1,5,3,4,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23ClSO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s9;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7014.inp" -scrdir="/scratch/" chk=000222874.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 000222874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 3 0 0 0 2 0 0 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 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 2 2 2 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 11 3 4 5 7 22 23 7 8 10 9 11 12 13 16 14 17 13 15 18 19 15 20 21 1.725 1.4506 1.4487 1.7187 1.7308 1.0174 1.0171 1.4299 1.4291 1.4322 1.3794 1.4271 1.4312 1.4168 1.1008 1.3716 1.099 1.3752 1.3712 1.0915 1.0907 1.4245 1.0914 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 2 2 22 7 7 8 2 2 6 6 6 11 7 7 13 6 6 14 1 1 8 8 8 15 9 9 11 10 10 15 12 12 14 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 7 5 7 7 22 23 23 8 10 10 6 9 9 11 12 12 13 16 16 14 17 17 8 13 13 15 18 18 11 19 19 15 20 20 14 21 21 120.3972 105.8298 108.2082 105.5259 111.7613 103.6097 118.3127 118.4396 109.1675 118.8539 123.063 118.0819 122.5308 116.7445 120.7055 118.0167 119.6208 122.3618 121.0631 120.8711 118.0655 120.96 119.7063 119.2998 119.2353 118.1843 122.5802 120.5736 119.4353 119.991 118.7373 119.6638 121.5983 120.7071 120.524 118.7676 120.0253 120.9991 118.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 4 4 7 7 3 3 4 4 5 5 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 12 12 6 6 11 11 7 7 16 16 6 6 17 17 1 1 8 8 8 8 18 18 10 10 20 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 22 23 22 23 22 23 6 9 6 9 6 9 2 9 2 9 11 12 11 12 14 17 14 17 13 16 13 16 1 13 1 13 15 18 15 18 11 19 11 19 15 20 15 20 9 19 9 19 14 21 14 21 12 21 12 21 -3.9308 131.7862 -132.5854 3.1316 109.8235 -114.4594 -168.6212 12.9637 -33.8042 147.7807 79.3486 -99.0665 -175.9316 2.4222 4.483 -177.1632 -1.8435 178.4495 177.7626 -1.9443 -178.7087 3.4244 1.7029 -176.164 177.2068 -2.9452 -1.2391 178.6089 -179.6943 0.1195 0.0042 179.818 0.7987 -179.2861 -178.895 1.0202 -0.5209 179.757 179.627 -0.0951 -0.2845 -179.8676 177.591 -1.9921 -179.104 0.6125 1.0803 -179.2032 0.6542 -179.8336 -179.2605 0.2517 -0.9264 179.5516 178.6639 -0.8581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32722 LenC2= 5935 LenP2D= 19646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00981 0.01674 0.01702 0.01716 0.01770 0.01867 0.01954 0.01972 0.02010 0.02026 0.02091 0.02101 0.02115 0.02160 0.02208 0.02247 0.02294 0.10166 0.10466 0.11457 0.12770 0.14155 0.15853 0.15953 0.15999 0.16000 0.16003 0.16011 0.16166 0.17498 0.20764 0.22006 0.22534 0.22683 0.24491 0.24794 0.25060 0.25137 0.26784 0.29193 0.33019 0.33636 0.33915 0.34653 0.34665 0.34737 0.34914 0.37080 0.38957 0.40156 0.40783 0.41470 0.42425 0.44229 0.44785 0.45549 0.47280 0.47894 0.48772 0.49627 0.54038 0.96012 RFO step: Lambda=-6.00915181D-08. 1 2 0.00033981 0.00000012 0.00000028 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.44468 3.08023 3.07453 3.47865 3.58556 1.95359 1.95473 2.70611 2.75773 2.70890 2.62439 2.71346 2.70547 2.69385 2.06898 2.63718 2.06535 2.62974 2.63625 2.06706 2.06490 2.70007 2.06907 2.06918 2.10765 1.93515 1.85863 1.80843 1.95701 1.76787 1.91640 1.87437 1.97116 2.03627 2.17180 2.07511 2.12309 1.99184 2.16820 2.05695 2.07647 2.14976 2.07511 2.09588 2.11213 2.10208 2.08124 2.09971 2.08187 2.04994 2.15137 2.10607 2.07168 2.10544 2.07838 2.09879 2.10601 2.10653 2.08897 2.08767 2.10004 2.09360 2.08954 -0.48113 1.66831 -2.76687 -0.61743 1.48592 -2.64783 -3.07151 0.05831 -0.73065 2.39917 1.18742 -1.96595 -3.14039 0.01420 0.00397 -3.12462 -0.00745 3.13283 3.13153 -0.01137 -3.13355 0.02717 0.01087 -3.11159 -3.13855 -0.00882 -0.00908 3.12064 -3.14060 -0.00386 0.00236 3.13910 0.00449 -3.13877 -3.13849 0.00144 -0.00297 3.13994 -3.13259 0.01032 -0.00336 -3.13873 3.11891 -0.01647 -3.13702 0.00325 0.00934 -3.13358 0.00313 3.14080 -3.13677 0.00090 -0.00382 -3.14150 3.13156 -0.00612 0.00000 0.00005 0.00006 -0.00002 -0.00011 -0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00014 0.00014 -0.00021 -0.00046 -0.00006 -0.00006 0.00005 -0.00006 0.00001 0.00005 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00008 0.00003 -0.00013 0.00015 0.00010 0.00026 0.00025 0.00008 -0.00007 -0.00001 0.00002 0.00013 -0.00015 0.00005 0.00001 -0.00006 0.00008 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00006 -0.00011 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00025 0.00079 0.00031 0.00084 0.00038 0.00092 -0.00045 -0.00055 -0.00049 -0.00059 -0.00043 -0.00053 0.00000 0.00011 0.00006 0.00017 -0.00004 -0.00002 -0.00010 -0.00008 0.00003 -0.00005 0.00009 0.00001 -0.00004 0.00018 -0.00014 0.00008 0.00005 0.00001 0.00002 -0.00001 0.00004 0.00006 0.00006 0.00008 0.00010 0.00000 -0.00012 -0.00022 -0.00006 0.00000 0.00001 0.00008 -0.00007 0.00003 -0.00004 0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00007 0.00004 0.00003 0.00005 -0.00022 -0.00026 -0.00010 -0.00012 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00011 -0.00010 0.00001 0.00005 0.00009 0.00019 -0.00003 0.00026 -0.00003 0.00007 -0.00004 0.00006 -0.00011 0.00004 -0.00005 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 -0.00003 -0.00007 0.00011 0.00000 0.00002 -0.00002 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00038 -0.00006 0.00036 -0.00015 0.00027 0.00003 0.00009 0.00007 0.00013 0.00015 0.00021 0.00002 -0.00004 0.00004 -0.00002 -0.00008 -0.00005 -0.00010 -0.00006 -0.00007 0.00014 -0.00005 0.00016 0.00016 -0.00004 0.00022 0.00002 -0.00006 0.00002 -0.00010 -0.00001 0.00005 -0.00004 0.00009 0.00000 -0.00027 -0.00005 -0.00007 0.00015 0.00018 0.00006 -0.00003 -0.00015 0.00024 0.00002 0.00016 -0.00007 0.00007 -0.00009 0.00017 0.00001 -0.00019 -0.00003 -0.00008 0.00009 -0.00015 0.00017 0.00019 -0.00043 -0.00072 -0.00015 -0.00018 0.00007 -0.00006 0.00002 0.00003 0.00000 0.00001 -0.00007 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00006 -0.00021 -0.00002 0.00004 -0.00008 0.00024 0.00030 0.00023 0.00051 0.00004 0.00000 -0.00004 0.00008 0.00002 -0.00010 0.00000 0.00002 -0.00002 0.00007 -0.00004 -0.00003 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00022 0.00117 0.00025 0.00120 0.00023 0.00118 -0.00042 -0.00046 -0.00042 -0.00046 -0.00028 -0.00032 0.00003 0.00007 0.00011 0.00015 -0.00013 -0.00007 -0.00020 -0.00014 -0.00004 0.00009 0.00004 0.00017 0.00012 0.00014 0.00009 0.00010 -0.00002 0.00004 -0.00008 -0.00002 0.00009 0.00002 0.00015 0.00008 -0.00017 -0.00005 -0.00019 -0.00007 0.00011 0.00006 -0.00002 -0.00007 0.00017 0.00005 0.00012 -0.00001 0.00006 -0.00006 0.00014 0.00001 -0.00017 -0.00004 -0.00012 0.00001 3.44453 3.08041 3.07472 3.47822 3.58484 1.95343 1.95455 2.70618 2.75767 2.70892 2.62442 2.71346 2.70549 2.69378 2.06900 2.63717 2.06535 2.62973 2.63622 2.06706 2.06490 2.70005 2.06906 2.06917 2.10772 1.93493 1.85861 1.80847 1.95694 1.76811 1.91670 1.87460 1.97168 2.03631 2.17180 2.07507 2.12317 1.99186 2.16809 2.05695 2.07649 2.14974 2.07518 2.09583 2.11211 2.10211 2.08126 2.09965 2.08188 2.04993 2.15137 2.10608 2.07169 2.10541 2.07837 2.09879 2.10602 2.10653 2.08897 2.08767 2.10003 2.09360 2.08955 -0.48092 1.66948 -2.76662 -0.61623 1.48615 -2.64664 -3.07193 0.05785 -0.73107 2.39871 1.18714 -1.96627 -3.14036 0.01427 0.00408 -3.12447 -0.00758 3.13276 3.13133 -0.01151 -3.13359 0.02726 0.01091 -3.11142 -3.13843 -0.00868 -0.00900 3.12075 -3.14062 -0.00382 0.00228 3.13908 0.00457 -3.13875 -3.13834 0.00152 -0.00315 3.13988 -3.13278 0.01025 -0.00324 -3.13867 3.11889 -0.01654 -3.13685 0.00330 0.00946 -3.13358 0.00320 3.14074 -3.13663 0.00091 -0.00399 -3.14154 3.13144 -0.00611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000016 0.001437 0.000340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.319258e-08 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 2 2 2 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 11 3 4 5 7 22 23 7 8 10 9 11 12 13 16 14 17 13 15 18 19 15 20 21 1.8228 1.63 1.627 1.8408 1.8974 1.0338 1.0344 1.432 1.4593 1.4335 1.3888 1.4359 1.4317 1.4255 1.0949 1.3955 1.0929 1.3916 1.395 1.0938 1.0927 1.4288 1.0949 1.095 -DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 2 2 22 7 7 8 2 2 6 6 6 11 7 7 13 6 6 14 1 1 8 8 8 15 9 9 11 10 10 15 12 12 14 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 7 5 7 7 22 23 23 8 10 10 6 9 9 11 12 12 13 16 16 14 17 17 8 13 13 15 18 18 11 19 19 15 20 20 14 21 21 120.7596 110.8757 106.4916 103.6155 112.1287 101.2916 109.8016 107.3936 112.9394 116.6694 124.4352 118.8952 121.6439 114.1238 124.2285 117.8547 118.9732 123.1721 118.8951 120.085 121.0163 120.4404 119.2461 120.3045 119.2824 117.4529 123.2642 120.669 118.6984 120.6326 119.0827 120.2519 120.6654 120.6954 119.6891 119.6145 120.3234 119.9544 119.7218 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 4 4 7 7 3 3 4 4 5 5 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 12 12 6 6 11 11 7 7 16 16 6 6 17 17 1 1 8 8 8 8 18 18 10 10 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 22 23 22 23 22 23 6 9 6 9 6 9 2 9 2 9 11 12 11 12 14 17 14 17 13 16 13 16 1 13 1 13 15 18 15 18 11 19 11 19 15 20 15 20 9 19 9 19 14 21 14 21 12 21 12 -27.567 95.587 -158.53 -35.376 85.1367 -151.7093 -175.9846 3.3407 -41.8631 137.4621 68.0341 -112.6407 -179.931 0.8139 0.2277 -179.0274 -0.427 179.4978 179.4235 -0.6517 -179.5391 1.5568 0.6228 -178.2813 -179.8257 -0.5054 -0.5205 178.7998 -179.9434 -0.2212 0.1353 179.8575 0.257 -179.8381 -179.8225 0.0824 -0.1704 179.9052 -179.4841 0.5914 -0.1923 -179.8361 178.7001 -0.9436 -179.7379 0.1863 0.5352 -179.5407 0.1795 179.9548 -179.7235 0.0518 -0.219 -179.9947 179.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.63049999999987 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97454 1.00943 1.09061 0.92051 1.78613 1.80081 1.80194 0.22803 0.22692 0.22746 0.71881 0.90499 0.91232 0.58143 0.87608 0.94886 0.74090 1.22759 0.97486 1.00640 1.15263 0.40459 1.80092 1.80104 1.79717 0.20791 0.20692 0.20922 0.76354 0.76623 0.71133 0.45001 0.20515 0.45234 1.13252 0.85905 0.95726 1.01526 1.15010 1.06056 1.20380 0.40349 0.33248 0.44783 1.13252 0.85906 0.95526 1.02185 1.24572 1.00981 1.16211 0.46317 0.29911 0.41323 1.15925 0.83119 0.82405 0.79832 1.18250 0.98830 0.94608 0.55883 0.26450 0.25973 1.17431 0.81374 0.75325 0.45753 0.90444 0.93318 0.78184 -0.38294 -0.07849 0.19222 1.17417 0.81376 0.74172 0.57252 0.85886 0.95119 0.87464 -0.08610 0.18293 0.24479 1.17429 0.81378 0.75408 0.40932 0.92497 0.90770 0.79771 -0.28848 -0.23231 0.20234 1.17437 0.81400 0.75410 0.55414 0.94666 0.93455 0.73933 0.06635 0.04525 0.20998 1.17433 0.81395 0.75269 0.55874 0.97542 0.90753 0.75174 0.19306 0.03099 0.22586 1.17438 0.81374 0.75111 0.68986 0.82388 0.94842 0.82012 0.02836 0.10706 0.25696 1.17434 0.81399 0.75275 0.53758 0.94019 0.93234 0.75981 0.14654 0.08825 0.23720 1.17433 0.81406 0.75078 0.51583 0.90493 0.95114 0.78289 -0.01617 0.14717 0.22295 1.17439 0.81406 0.75634 0.53475 0.92024 0.95415 0.74400 -0.02766 0.15772 0.23393 1.17439 0.81410 0.75672 0.52497 0.93156 0.94154 0.74762 0.08293 0.02689 0.23250 0.50444 0.20518 0.50491 0.19449 0.51304 0.22625 0.51158 0.22019 0.51704 0.24373 0.51785 0.24157 0.48662 0.16350 0.48775 0.16552 2.4072 0.6696 -2.9347 3.8543 -105.7642 -91.4037 -102.8895 2.1580 12.5133 -2.4825 -5.7451 8.6154 -2.8703 2.1580 12.5133 -2.4825 46.2756 49.9117 2.8931 15.0060 42.0907 -48.1408 -17.3481 12.6324 -3.8586 4.1022 -3218.2469 -1413.7221 -241.3349 112.3515 148.2111 155.7731 4.6775 15.2709 16.9322 -811.1548 -530.0173 -323.9948 -7.9214 16.2607 33.4990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.63049999999987 AuxInfo=1/0/N:15,14,12,10,13,9,8,6,11,7,1,5,3,4,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23ClSO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s9;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.486799 0.000000 7.026498 1.629990 0.000000 7.322516 1.626972 2.831346 0.000000 7.123194 1.840821 2.860754 2.728686 0.000000 4.165495 2.915776 4.172672 3.414475 3.486168 0.000000 4.595396 1.897397 2.830704 2.927940 2.890766 1.432010 0.000000 2.818690 4.245505 5.280618 4.821868 4.784307 1.459325 2.460942 0.000000 4.093126 2.771773 2.943728 4.020725 3.822286 2.493315 1.388766 2.872473 0.000000 5.308693 3.266888 4.809265 3.188419 3.485871 1.433490 2.535177 2.491224 3.817622 0.000000 1.822844 4.666504 5.294028 5.535356 5.371919 2.479831 2.773004 1.435901 2.428405 3.787082 0.000000 3.135376 5.406374 6.598102 5.726358 5.747144 2.490666 3.771860 1.431675 4.304051 2.845540 2.522128 0.000000 2.756484 4.125394 4.352656 5.243971 5.014732 2.883822 2.423638 2.488047 1.425524 4.316943 1.391597 3.804511 0.000000 5.448672 4.660433 6.202202 4.436656 4.713718 2.455500 3.793251 2.846692 4.948538 1.395538 4.281647 2.449567 5.148657 0.000000 4.527202 5.573141 6.981650 5.573818 5.719694 2.851190 4.281036 2.456284 5.147709 2.454544 3.787772 1.395041 4.944310 1.428818 0.000000 4.956306 2.824204 2.365075 4.198837 3.962807 3.473722 2.156801 3.967149 1.094858 4.691149 3.427781 5.398631 2.199836 5.914080 6.212233 0.000000 6.289789 2.807661 4.432018 2.399007 2.922363 2.186385 2.786669 3.481427 4.171806 1.092938 4.662497 3.938290 4.957831 2.163629 3.446898 4.860326 0.000000 2.657647 6.375576 7.459946 6.765930 6.734706 3.477991 4.638163 2.179494 4.931568 3.939375 2.753291 1.093843 4.141425 3.446396 2.167412 6.013148 5.032100 0.000000 2.870410 4.959877 4.887095 6.151780 5.868928 3.976507 3.416383 3.474212 2.189890 5.409564 2.163701 4.684597 1.092697 6.213631 5.913199 2.540213 6.035699 4.837471 0.000000 6.505582 5.251269 6.855772 4.767961 5.140413 3.446836 4.688195 3.941507 5.926130 2.158689 5.376517 3.435094 6.218830 1.094904 2.187805 6.840230 2.489387 4.344184 7.291540 0.000000 5.113945 6.633007 8.066383 6.539225 6.697657 3.946068 5.375964 3.448578 6.216812 3.439582 4.679118 2.161131 5.919485 2.189014 1.094961 7.289632 4.342750 2.499125 6.837493 2.512755 0.000000 7.230836 2.397229 2.884868 3.596481 1.033793 4.038549 3.266185 5.178295 3.871793 4.281549 5.545984 6.223758 5.031856 5.486275 6.352675 3.843096 3.865745 7.132785 5.754610 5.987072 7.338310 0.000000 8.073681 2.365804 3.323289 2.710286 1.034398 4.244835 3.745565 5.615323 4.747980 3.960728 6.308557 6.479510 5.982376 5.113094 6.273652 4.829613 3.160515 7.509771 6.848106 5.343312 7.195076 1.724031 0.000000 0.7828653 0.3367313 0.2501639 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= 177 177 177 177 177 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32722 LenC2= 5895 LenP2D= 19350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1447.49880710042 -1447.50721954221 -0.008412441795 -1447.88291239450 -0.375692852288 -1447.93502146580 -0.052109071298 -1448.02381565470 -0.088794188905 -1448.02895914602 -0.005143491322 -1448.03053672882 -0.001577582797 -1448.03068105466 -0.000144325842 -1448.03070675692 -0.000025702255 -1448.03070850699 -0.000001750072 -1448.03074406977 -0.000035562778 -1448.03074431196 -0.000000242194 -1448.03074421080 0.000000101164 -1448.03074450097 -0.000000290175 -1448.03074450861 -0.000000007638 -1448.03074450926 -0.000000000646 -1448.03074450938 -0.000000000122 -1448.03074450937 0.000000000013 -1448.03074450937 0.000000000000 -1448.03074451 19 1.444748295587e+03 -5.842695803130e+03 1.735726612683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.47077600e-01 2.63456101e-01 -1.15458976e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.041170776 -0.017290533 -0.001286208 0.059200730 -0.006325762 -0.095697683 -0.099250356 -0.143596628 0.043388477 -0.025010499 0.158188851 0.087884101 -0.009946657 0.009617408 -0.044422385 -0.008569173 0.010947523 0.000160630 0.055204156 -0.011406202 0.002106499 0.008705739 -0.001947404 0.000252314 -0.005670402 -0.020359830 0.000341093 -0.019401934 -0.001196793 -0.000076981 -0.018284772 0.013530554 -0.000485916 0.005327298 -0.015098170 0.000023034 -0.011970764 -0.004863889 0.001534142 0.013286289 0.012422686 -0.001268616 -0.001742406 0.016952925 -0.000354843 0.000988783 0.005052469 -0.000221561 0.004510941 -0.002419229 -0.000433934 0.000770044 -0.001872735 0.000155218 0.001482251 -0.001029369 -0.000060574 -0.001580202 0.002408602 0.000206496 0.003810736 0.001503014 -0.000161816 0.000767435 -0.013913316 0.002547772 0.006201985 0.010695826 0.005870742 0.158188851 0.035896124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1448.10434085712 -1448.10436408173 -0.000023224608 -1448.10435371556 0.000010366166 -1448.10436508650 -0.000011370940 -1448.10446767090 -0.000102584396 -1448.10446596169 0.000001709207 -1448.10446801771 -0.000002056018 -1448.10446792631 0.000000091403 -1448.10446804923 -0.000000122927 -1448.10446805218 -0.000000002946 -1448.10446805236 -0.000000000179 -1448.10446805242 -0.000000000059 -1448.10446805240 0.000000000016 -1448.10446805 13 1.442945661082e+03 -5.752934206858e+03 1.692276257960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V -100.725370 -88.319130 -18.775819 -18.775217 -14.041590 -9.995512 -9.974537 -9.961089 -9.957447 -9.949938 -9.946234 -9.931503 -9.931065 -9.930437 -9.927989 -9.204374 -7.909640 -7.030107 -7.016499 -7.015970 -5.929201 -5.928293 -5.926743 -0.989979 -0.892065 -0.844846 -0.829857 -0.800781 -0.779856 -0.724875 -0.708186 -0.691064 -0.638475 -0.594041 -0.592753 -0.548715 -0.504433 -0.489933 -0.484374 -0.480895 -0.461707 -0.438810 -0.431157 -0.411298 -0.405565 -0.403987 -0.389933 -0.386607 -0.373268 -0.335476 -0.333720 -0.331520 -0.318472 -0.289555 -0.284018 -0.270707 -0.261109 -0.255477 -0.252137 -0.249833 -0.240997 -0.225021 -0.110557 -0.094178 -0.074839 -0.056157 -0.035214 -0.024112 -0.010448 0.001280 0.021071 0.047064 0.092496 0.107343 0.109247 0.111657 0.117234 0.130593 0.144754 0.154810 0.180999 0.193109 0.195680 0.215815 0.224133 0.234623 0.241594 0.245649 0.273124 0.292689 0.295330 0.300511 0.325046 0.326510 0.328187 0.332854 0.339228 0.358221 0.361660 0.366310 0.370691 0.379831 0.384729 0.394164 0.400997 0.410723 0.414609 0.419400 0.422318 0.438760 0.457857 0.465937 0.490863 0.499546 0.532083 0.543485 0.555729 0.559783 0.575470 0.585958 0.599418 0.611606 0.626578 0.639073 0.665328 0.678456 0.683407 0.684368 0.712519 0.737283 0.756209 0.772844 0.788023 0.798679 0.822999 0.847090 0.855857 0.883266 0.886117 0.921532 0.926872 0.950147 0.971513 0.975353 0.996464 1.014896 1.044800 1.095184 1.128725 1.138481 1.153472 1.193472 1.206961 1.234866 1.301707 1.364074 1.419897 1.459914 1.554537 5.033148 5.055998 5.114919 5.858388 5.893382 5.915948 7.366463 8.827719 22.220930 22.449233 22.549379 22.557792 22.565293 22.637571 22.664828 22.685195 22.740512 22.764943 31.365899 41.416171 41.442159 191.609196 217.733628 137.016836 121.098375 29.118579 29.118982 22.047634 15.955156 15.952310 15.953738 15.953508 15.954020 15.954314 15.954878 15.954773 15.955322 15.953844 21.398158 18.408122 20.479168 20.497493 20.497574 17.470729 17.476060 17.477695 2.555797 2.842256 1.728468 2.083647 2.219357 1.635941 2.105155 1.660340 1.842484 2.531726 1.556325 1.543779 1.779209 1.432795 1.538204 1.379210 1.337551 2.085594 2.064305 1.341329 1.635549 1.339232 2.152794 1.059664 1.479607 1.846471 1.497303 1.369599 1.456343 1.287435 2.387578 1.927317 1.772208 2.133006 1.358319 2.073506 2.258165 2.112658 1.415335 1.605889 3.320523 1.462861 2.176558 2.743923 2.400873 2.749874 2.688144 1.792267 1.282050 1.305294 1.304267 1.958925 1.305660 1.200460 1.264205 1.445973 1.478352 1.320767 1.202639 1.267139 1.313262 1.485926 1.791221 1.310291 1.198346 1.305152 1.629513 1.744300 1.731455 1.821575 1.480692 1.541857 1.931024 1.852766 1.695461 1.797679 1.658690 1.790438 1.915556 1.927954 1.720791 2.362841 1.803280 1.907030 1.971276 2.257136 1.991628 1.858292 1.980418 2.611304 2.477008 2.423996 1.885416 2.076644 2.452481 2.537347 2.460903 2.808095 2.767190 2.545074 2.781194 2.701615 2.644502 2.995908 2.809038 2.614839 2.536282 2.329616 2.647669 2.565499 2.501108 2.668147 2.696463 2.699143 3.013781 2.954540 2.716427 2.901311 2.992228 2.989723 3.065128 3.020453 3.017506 3.133891 3.386306 3.097733 2.908959 2.975412 3.273057 3.081068 3.044294 2.914912 3.317528 4.394342 2.951954 4.667909 13.825015 13.869139 13.873541 16.517371 16.577378 16.511008 29.750550 34.879039 57.409931 57.405566 57.400173 57.404174 57.411319 57.404225 57.401707 57.399321 57.392085 57.377828 80.078091 105.856405 105.852381 495.397809 561.971211 1.442945661082D+03 PT2572.900S Mon Dec 4 04:15:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O N C C C C C C C C C C H H H H H H H H 0.023269 1.121235 -0.562351 -0.561856 -0.812745 0.450918 -0.328481 0.536601 -0.238717 -0.384314 -0.413881 -0.383004 -0.247894 -0.261919 -0.233214 0.290381 0.300596 0.260712 0.268227 0.239237 0.240583 0.349885 0.346730 0.00000 -9.99551 -9.97454 -9.96109 -9.95745 -9.94994 -9.94623 -9.93150 -9.93106 -9.93044 -9.92799 -9.20437 -7.90964 -7.03011 -7.01650 -7.01597 -5.92920 -5.92829 -5.92674 -0.98998 -0.89207 -0.84485 -0.82986 -0.80078 -0.77986 -0.72487 -0.70819 -0.69106 -0.63848 -0.59404 -0.59275 -0.54872 -0.50443 -0.48993 -0.48437 -0.48089 -0.46171 -0.43881 -0.43116 -0.41130 -0.40557 -0.40399 -0.38993 -0.38661 -0.37327 -0.33548 -0.33372 -0.33152 -0.31847 -0.28956 -0.28402 -0.27071 -0.26111 -0.25548 -0.25214 -0.24983 -0.24100 -0.22502 -0.11056 -0.09418 -0.07484 -0.05616 -0.03521 -0.02411 -0.01045 0.00128 0.02107 0.04706 0.09250 0.10734 0.10925 0.11166 0.11723 0.13059 0.14475 0.15481 0.18100 0.19311 0.19568 0.21582 0.22413 0.23462 0.24159 0.24565 0.27312 0.29269 0.29533 0.30051 0.32505 0.32651 0.32819 0.33285 0.33923 0.35822 0.36166 0.36631 0.37069 0.37983 0.38473 0.39416 0.40100 0.41072 0.41461 0.41940 0.42232 0.43876 0.45786 0.46594 0.49086 0.49955 0.53208 0.54349 0.55573 0.55978 0.57547 0.58596 0.59942 0.61161 0.62658 0.63907 0.66533 0.67846 0.68341 0.68437 0.71252 0.73728 0.75621 0.77284 0.78802 0.79868 0.82300 0.84709 0.85586 0.88327 0.88612 0.92153 0.92687 0.95015 0.97151 0.97535 0.99646 1.01490 1.04480 1.09518 1.12873 1.13848 1.15347 1.19347 1.20696 1.23487 1.30171 1.36407 1.41990 1.45991 1.55454 5.03315 5.05600 5.11492 5.85839 5.89338 5.91595 7.36646 8.82772 22.22093 22.44923 22.54938 22.55779 22.56529 22.63757 22.66483 22.68520 22.74051 22.76494 31.36590 41.41617 41.44216 191.60920 217.73363 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97484 1.00980 1.09161 0.92506 1.78495 1.80018 1.80225 0.22864 0.22733 0.22773 0.69724 0.89252 0.91279 0.62018 0.89455 0.96830 0.74105 1.22736 0.97802 1.00491 1.14226 0.59827 1.79810 1.79680 1.79546 0.20923 0.20789 0.21003 0.71098 0.70954 0.67270 0.51266 0.29702 0.46023 1.13287 0.85888 0.98061 1.00974 1.12803 0.92640 1.20723 0.45104 0.33861 0.49799 1.13287 0.85890 0.97946 1.02003 1.23206 0.94183 1.08625 0.50123 0.35475 0.42136 1.15966 0.83076 0.85837 0.86330 1.14065 0.98367 0.85169 0.51281 0.28046 0.22399 1.17435 0.81377 0.75458 0.46906 0.88870 0.93134 0.78492 -0.39053 -0.08593 0.19545 1.17442 0.81374 0.74146 0.64777 0.77877 0.93732 0.85472 -0.05624 0.12848 0.25733 1.17434 0.81381 0.75417 0.43380 0.91301 0.90311 0.79424 -0.28216 -0.23293 0.20907 1.17438 0.81403 0.75511 0.55944 0.94449 0.92934 0.74322 0.07938 0.05292 0.21919 1.17437 0.81397 0.75534 0.55968 0.96845 0.90027 0.74761 0.16974 0.04060 0.22048 1.17451 0.81378 0.74652 0.72879 0.78350 0.92885 0.81413 0.04002 0.07986 0.25447 1.17437 0.81401 0.75306 0.55397 0.93831 0.92307 0.75522 0.14801 0.09211 0.23711 1.17436 0.81408 0.75243 0.52684 0.89438 0.95065 0.77822 -0.02182 0.15023 0.22735 1.17442 0.81410 0.75702 0.54032 0.91265 0.94933 0.74074 -0.02912 0.15296 0.24002 1.17442 0.81413 0.75699 0.53390 0.92886 0.93136 0.74302 0.07257 0.03673 0.23578 0.50308 0.19083 0.50867 0.21335 0.51116 0.22444 0.50948 0.21941 0.51459 0.24694 0.51478 0.24712 0.48754 0.18824 0.48536 0.17470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O N C C C C C C C C C C H H H H H H H H -0.025822 0.927491 -0.531386 -0.528726 -0.705355 0.464300 -0.277765 0.519541 -0.271484 -0.350506 -0.364428 -0.389248 -0.246740 -0.252430 -0.227752 0.306090 0.277982 0.264404 0.271106 0.238474 0.238102 0.324216 0.339935 0.00000 8.89095630e-01 2.91677879e-01 -1.26512220e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2599 0.7414 -3.2156 3.9996 -106.3845 -92.9474 -104.1791 1.6922 13.3706 -1.9046 -5.2142 8.2230 -3.0088 1.6922 13.3706 -1.9046 43.0513 58.6709 -4.1719 18.6337 59.0498 -52.3204 -14.5156 8.5974 -3.1086 5.0082 -3442.9306 -1486.1757 -257.1560 82.4844 159.8542 173.4280 23.8229 15.8482 53.4977 -873.9920 -587.9697 -349.2086 -15.3985 8.3199 53.6214 0 -1448.1044681 7.189E-9 3.148E-5 -3.8766294,6.1135661,-2.2369367,1.2581344,9.9407242,-1.4160435 C01 [X(C10H8Cl1N1O2S1)] 0.8890956 0.2916779 -1.2651222 @ -0.000000513 0.000007559 -0.000000801 0.000159748 -0.000027801 -0.000049180 -0.000024831 -0.000052425 -0.000007972 -0.000014702 0.000045326 0.000030595 -0.000089895 -0.000024348 -0.000028243 0.000006897 -0.000008568 -0.000005484 -0.000113480 0.000019653 0.000004666 0.000013950 -0.000001087 0.000001227 0.000020420 0.000009751 -0.000003262 0.000011590 0.000003050 -0.000003673 -0.000034365 0.000021620 0.000001632 -0.000004074 0.000015007 0.000000891 0.000013992 -0.000008115 0.000004751 -0.000003128 -0.000004705 0.000009419 -0.000011708 -0.000002906 -0.000002316 0.000000614 -0.000008678 -0.000003813 -0.000000965 0.000004028 0.000003551 -0.000001990 0.000010349 0.000002889 0.000005610 0.000004059 -0.000001859 -0.000005932 -0.000001490 0.000001939 -0.000007203 0.000003143 0.000004810 0.000029079 0.000029593 0.000027677 0.000050886 -0.000033016 0.000012557 233.63049999999987 AuxInfo=1/0/N:15,14,12,10,13,9,8,6,11,7,1,5,3,4,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23ClSO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s9;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000222874 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.63049999999987 0 1 AuxInfo=1/0/N:15,14,12,10,13,9,8,6,11,7,1,5,3,4,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23ClSO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s9;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28330.inp" -scrdir="/scratch/" chk=000222874-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 000222874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 3 0 0 0 2 0 0 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 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| 0.000175 0.000049 0.023513 0.006478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.6078342562 182 416 182 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.63049999999987 AuxInfo=1/0/N:15,14,12,10,13,9,8,6,11,7,1,5,3,4,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23ClSO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s9;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.486799 0.000000 7.026498 1.629990 0.000000 7.322517 1.626972 2.831346 0.000000 7.123194 1.840821 2.860754 2.728685 0.000000 4.165496 2.915776 4.172673 3.414475 3.486169 0.000000 4.595397 1.897396 2.830704 2.927940 2.890765 1.432010 0.000000 2.818689 4.245504 5.280618 4.821868 4.784307 1.459325 2.460942 0.000000 4.093126 2.771773 2.943728 4.020725 3.822286 2.493315 1.388767 2.872473 0.000000 5.308693 3.266887 4.809265 3.188418 3.485871 1.433489 2.535177 2.491224 3.817622 0.000000 1.822844 4.666504 5.294028 5.535356 5.371919 2.479831 2.773005 1.435901 2.428405 3.787082 0.000000 3.135376 5.406374 6.598103 5.726358 5.747144 2.490666 3.771861 1.431676 4.304051 2.845540 2.522128 0.000000 2.756484 4.125394 4.352657 5.243972 5.014732 2.883823 2.423639 2.488047 1.425524 4.316943 1.391597 3.804512 0.000000 5.448672 4.660432 6.202201 4.436655 4.713717 2.455499 3.793251 2.846692 4.948538 1.395538 4.281646 2.449566 5.148657 0.000000 4.527202 5.573140 6.981649 5.573818 5.719694 2.851190 4.281036 2.456284 5.147709 2.454544 3.787771 1.395041 4.944310 1.428818 0.000000 4.956307 2.824205 2.365075 4.198838 3.962807 3.473723 2.156802 3.967149 1.094858 4.691149 3.427782 5.398631 2.199837 5.914080 6.212233 0.000000 6.289789 2.807660 4.432017 2.399007 2.922363 2.186384 2.786668 3.481427 4.171805 1.092938 4.662497 3.938290 4.957832 2.163630 3.446898 4.860326 0.000000 2.657647 6.375576 7.459946 6.765930 6.734707 3.477991 4.638163 2.179495 4.931568 3.939375 2.753291 1.093843 4.141425 3.446396 2.167412 6.013148 5.032100 0.000000 2.870410 4.959877 4.887094 6.151780 5.868927 3.976507 3.416382 3.474211 2.189889 5.409563 2.163701 4.684597 1.092696 6.213630 5.913198 2.540213 6.035698 4.837471 0.000000 6.505582 5.251268 6.855772 4.767961 5.140413 3.446836 4.688195 3.941508 5.926130 2.158689 5.376517 3.435094 6.218831 1.094905 2.187805 6.840230 2.489388 4.344185 7.291540 0.000000 5.113945 6.633007 8.066384 6.539225 6.697658 3.946068 5.375965 3.448579 6.216812 3.439583 4.679118 2.161131 5.919486 2.189014 1.094961 7.289632 4.342751 2.499125 6.837493 2.512755 0.000000 7.230837 2.397229 2.884868 3.596481 1.033794 4.038549 3.266185 5.178295 3.871793 4.281550 5.545985 6.223758 5.031856 5.486275 6.352675 3.843096 3.865745 7.132786 5.754610 5.987073 7.338311 0.000000 8.073681 2.365804 3.323290 2.710286 1.034398 4.244835 3.745565 5.615323 4.747980 3.960727 6.308557 6.479510 5.982376 5.113093 6.273652 4.829614 3.160514 7.509771 6.848105 5.343312 7.195076 1.724032 0.000000 C10H8ClNO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.63049999999987 AuxInfo=1/0/N:15,14,12,10,13,9,8,6,11,7,1,5,3,4,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23ClSO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s9;s10;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7828654 0.3367312 0.2501639 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= 6555 NPrTT= 32722 LenC2= 5895 LenP2D= 19350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1447.53396200458 -1447.11251028688 0.421451717700 -1447.51950267413 -0.406992387250 -1447.16122428268 0.358278391449 -1448.09554757198 -0.934323289291 -1448.05809533030 0.037452241678 -1448.09879258548 -0.040697255182 -1448.10415263145 -0.005360045970 -1448.10439698236 -0.000244350907 -1448.10443591248 -0.000038930123 -1448.10444106004 -0.000005147558 -1448.10445209826 -0.000011038225 -1448.10444749217 0.000004606097 -1448.10445267395 -0.000005181786 -1448.10445258933 0.000000084622 -1448.10445275933 -0.000000170000 -1448.10445278082 -0.000000021489 -1448.10445278200 -0.000000001177 -1448.10445278214 -0.000000000146 -1448.10445278215 -0.000000000012 -1448.10445278214 0.000000000018 -1448.10445278 21 1.442945730682e+03 -5.752934466712e+03 1.692276448992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740749. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 5.98D+02 1.48D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 2.36D+02 3.57D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 9.50D-01 1.38D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.24D-03 4.89D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 3.92D-07 4.86D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 6.38D-11 7.87D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 1.06D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.172 -1.875 191.805 -0.130 -0.127 79.164 399.746 -6.962 478.162 -16.947 -7.006 154.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.600S Mon Dec 4 04:21:09 2017 -100.72537 -88.31913 -18.77581 -18.77521 -14.04160 -9.99551 -9.97454 -9.96108 -9.95745 -9.94994 -9.94624 -9.93150 -9.93106 -9.93044 -9.92798 -9.20437 -7.90964 -7.03011 -7.01650 -7.01597 -5.92920 -5.92829 -5.92674 -0.98998 -0.89206 -0.84485 -0.82986 -0.80078 -0.77986 -0.72487 -0.70819 -0.69106 -0.63848 -0.59404 -0.59275 -0.54871 -0.50443 -0.48993 -0.48438 -0.48090 -0.46171 -0.43881 -0.43116 -0.41130 -0.40556 -0.40398 -0.38993 -0.38661 -0.37327 -0.33547 -0.33372 -0.33152 -0.31847 -0.28955 -0.28402 -0.27070 -0.26110 -0.25547 -0.25213 -0.24982 -0.24099 -0.22502 -0.11056 -0.09418 -0.07484 -0.05616 -0.03521 -0.02411 -0.01044 0.00129 0.02107 0.04706 0.09249 0.10734 0.10925 0.11166 0.11724 0.13059 0.14475 0.15481 0.18101 0.19311 0.19569 0.21584 0.22414 0.23462 0.24159 0.24564 0.27311 0.29271 0.29535 0.30051 0.32506 0.32651 0.32820 0.33285 0.33922 0.35820 0.36166 0.36631 0.37069 0.37984 0.38473 0.39416 0.40100 0.41072 0.41461 0.41940 0.42230 0.43877 0.45784 0.46594 0.49087 0.49955 0.53208 0.54352 0.55573 0.55980 0.57548 0.58596 0.59942 0.61161 0.62659 0.63911 0.66536 0.67847 0.68341 0.68438 0.71253 0.73728 0.75618 0.77286 0.78805 0.79869 0.82301 0.84709 0.85584 0.88326 0.88611 0.92153 0.92687 0.95014 0.97151 0.97536 0.99647 1.01491 1.04480 1.09522 1.12874 1.13846 1.15349 1.19351 1.20695 1.23488 1.30170 1.36408 1.41990 1.45991 1.55455 5.03316 5.05601 5.11490 5.85836 5.89338 5.91597 7.36646 8.82772 22.22093 22.44923 22.54938 22.55779 22.56529 22.63757 22.66483 22.68520 22.74051 22.76495 31.36589 41.41618 41.44217 191.60920 217.73363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O N C C C C C C C C C C H H H H H H H H -0.025857 0.927611 -0.531439 -0.528719 -0.705407 0.464582 -0.277804 0.519524 -0.271790 -0.350502 -0.364312 -0.389258 -0.246795 -0.252452 -0.227738 0.306125 0.277944 0.264420 0.271119 0.238469 0.238104 0.324228 0.339947 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 15 Cl S O O N C C C C C C C C C C -0.025857 0.927611 -0.531439 -0.528719 -0.041232 0.464582 -0.277804 0.519524 0.034335 -0.072557 -0.364312 -0.124838 0.024325 -0.013984 0.010366 0.00000 -7.98081739e-01 5.14126910e-01 1.25499357e+00 2.03172466e+02 -1.87512850e+00 1.91804624e+02 -1.30468926e-01 -1.27474633e-01 7.91638627e+01 -10.6529 0.0009 0.0016 0.0032 1.0818 6.9025 42.5828 67.7518 117.0299 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 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