Gaussian 09 GINC-KIMIK2022 CBGUSER 000019662 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.61919999999986 0 1 AuxInfo=1/0/N:14,13,12,9,11,8,15,7,10,1,6,4,5,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:21ClSO1OO1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s7;s6;s2s3s6;s1s7;s8;s11;s12s13;s4s5s9;s9;s9;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30501.inp" -scrdir="/scratch/" chk=000019662.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000019662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 3 4 4 5 6 6 6 7 7 8 9 9 9 11 12 12 13 13 14 11 8 10 10 15 21 15 7 9 10 8 11 12 15 16 17 13 14 18 14 19 20 1.7254 1.7702 1.7794 1.2224 1.3574 0.981 1.2244 1.4137 1.4462 1.3931 1.3948 1.3899 1.3863 1.5038 1.0991 1.0844 1.3973 1.3956 1.0852 1.4017 1.0881 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 7 7 9 6 6 8 2 2 7 6 6 6 15 15 16 2 2 3 1 1 7 8 8 14 11 11 14 12 12 13 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 21 9 10 10 8 11 11 7 12 12 15 16 17 16 17 17 3 6 6 7 13 13 14 18 18 14 19 19 13 20 20 5 9 9 91.74 111.8825 122.4342 115.1377 122.4281 112.8746 126.6696 120.4557 110.86 127.731 121.409 108.6503 106.4605 115.0327 104.683 116.6575 104.2272 121.7299 109.3875 128.8826 126.5657 114.8172 118.6172 118.3957 121.4269 120.1774 120.6231 121.0799 118.297 120.4993 119.806 119.6947 123.2179 112.9358 123.8174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 21 21 9 9 10 10 7 7 7 10 10 10 7 7 9 9 6 6 11 11 6 6 8 8 2 2 7 7 6 6 16 16 17 17 1 1 7 7 8 8 18 18 11 11 19 19 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 8 8 10 10 15 15 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 7 12 3 6 5 9 8 11 8 11 15 16 17 15 16 17 2 3 2 3 2 12 2 12 1 13 1 13 14 18 14 18 4 5 4 5 4 5 14 19 14 19 13 20 13 20 12 20 12 20 0.0065 179.9938 179.9647 -0.017 0.7263 178.8345 179.9915 -0.0081 -0.0197 179.9807 -90.0036 157.7448 42.8583 90.0084 -22.2432 -137.1297 0.0239 -179.9561 -179.9873 0.0327 0.0057 -179.9825 -179.9948 0.017 0.0317 179.9986 -179.9678 -0.0009 179.9981 0.0028 -0.0158 179.9889 -178.2579 -0.1629 -64.8302 113.2648 49.7412 -132.1638 179.9549 -0.0174 -0.0158 -179.9881 -0.0011 179.9965 179.9943 -0.0081 0.017 -179.9806 179.9901 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6105 NPrTT= 30712 LenC2= 5529 LenP2D= 18359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.72D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00771 0.01223 0.01394 0.01793 0.01883 0.01989 0.02092 0.02112 0.02115 0.02177 0.02213 0.02235 0.02253 0.04207 0.04626 0.05206 0.06507 0.09961 0.13141 0.15493 0.15909 0.16000 0.16036 0.17837 0.21992 0.22315 0.23457 0.24068 0.24883 0.24969 0.24998 0.25108 0.25350 0.26435 0.28073 0.30165 0.32377 0.33056 0.34238 0.34996 0.35237 0.35372 0.35488 0.38807 0.41155 0.42682 0.44667 0.45418 0.45925 0.46706 0.48796 0.51104 0.51415 0.60527 0.85326 0.94060 RFO step: Lambda=-1.48314610D-07. 1 2 3 0.00140390 0.00000157 0.00000000 0.00000112 0.00000035 0.00000035 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 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 3.46073 3.42452 3.51644 2.35709 2.63848 1.88040 2.35134 2.67667 2.77313 2.67132 2.70207 2.67566 2.65274 2.88877 2.08890 2.07735 2.66161 2.66767 2.06683 2.66906 2.06622 2.06702 1.56807 1.91597 2.21751 2.03163 2.03020 1.96422 2.27729 2.04153 1.95633 2.18359 2.14327 1.95829 1.86849 1.95060 1.88274 1.91362 1.88696 2.18267 1.90433 2.19615 2.14575 2.02440 2.11303 2.07046 2.10348 2.10925 2.10226 2.07691 2.10401 2.09574 2.09892 2.08853 2.16098 1.90313 2.21886 -0.00500 3.13586 -3.13636 0.01401 -0.00052 3.12004 3.06100 -0.09972 0.01755 3.14001 -1.28610 2.93477 0.87167 1.75742 -0.30490 -2.36799 -0.02069 3.12976 -3.07493 0.07552 -0.00544 3.13686 -3.13071 0.01160 0.00280 -3.13587 3.12457 -0.01411 3.13973 -0.00277 -0.00267 3.13802 3.04996 -0.11355 -1.17937 1.94030 0.87164 -2.29188 -3.13084 0.00886 0.00803 -3.13545 -0.00405 3.13866 3.13845 -0.00203 0.00144 -3.14126 -3.13823 0.00226 -0.00009 0.00004 -0.00002 0.00010 -0.00007 0.00001 0.00007 -0.00002 -0.00002 0.00003 -0.00005 0.00003 -0.00003 -0.00001 -0.00006 0.00002 -0.00004 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00002 -0.00005 0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -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 -0.00029 0.00012 -0.00001 0.00021 -0.00019 0.00003 0.00014 0.00002 -0.00005 0.00009 -0.00011 -0.00003 -0.00005 -0.00007 -0.00022 0.00011 -0.00011 -0.00007 -0.00004 -0.00019 0.00001 -0.00002 -0.00008 -0.00010 0.00015 -0.00008 -0.00008 0.00003 0.00007 -0.00010 0.00005 -0.00011 0.00005 0.00010 -0.00010 0.00014 0.00017 -0.00048 0.00020 -0.00002 0.00008 -0.00006 -0.00015 0.00009 0.00006 -0.00003 0.00003 -0.00001 0.00000 -0.00017 0.00017 0.00001 0.00002 -0.00003 -0.00018 0.00009 0.00010 -0.00024 -0.00011 0.00024 0.00020 -0.00025 -0.00013 -0.00032 -0.00027 -0.00008 -0.00002 0.00194 0.00175 0.00149 0.00170 0.00150 0.00124 -0.00011 -0.00015 0.00010 0.00005 0.00023 0.00011 0.00018 0.00006 0.00004 -0.00024 0.00010 -0.00018 -0.00005 -0.00011 0.00009 0.00003 -0.00200 -0.00188 -0.00196 -0.00184 -0.00189 -0.00177 -0.00010 -0.00006 0.00016 0.00020 -0.00012 -0.00004 -0.00006 0.00002 -0.00001 -0.00008 -0.00005 -0.00012 -0.00022 0.00011 -0.00015 0.00002 -0.00009 0.00000 0.00006 -0.00004 -0.00004 0.00002 -0.00005 0.00008 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00017 -0.00002 -0.00008 -0.00001 0.00005 -0.00005 0.00000 -0.00009 0.00009 0.00007 -0.00027 0.00013 -0.00015 0.00010 0.00010 -0.00001 0.00006 -0.00005 -0.00006 0.00007 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00009 0.00007 -0.00002 -0.00001 0.00003 -0.00003 0.00007 -0.00005 0.00056 0.00044 -0.00066 -0.00058 -0.00009 -0.00024 0.00076 0.00028 -0.00007 -0.00054 -0.00065 -0.00034 -0.00036 0.00018 0.00048 0.00046 0.00048 0.00056 -0.00026 -0.00018 -0.00041 -0.00028 0.00000 0.00012 -0.00017 0.00065 -0.00066 0.00017 -0.00014 0.00003 -0.00028 -0.00010 -0.00142 -0.00158 -0.00180 -0.00196 -0.00172 -0.00187 0.00048 0.00041 -0.00028 -0.00036 0.00015 0.00025 -0.00002 0.00007 0.00012 0.00003 0.00019 0.00010 -0.00051 0.00023 -0.00016 0.00024 -0.00028 0.00003 0.00020 -0.00002 -0.00010 0.00012 -0.00016 0.00005 -0.00006 -0.00005 -0.00020 0.00012 -0.00008 -0.00004 -0.00004 -0.00016 0.00001 -0.00002 -0.00011 -0.00007 0.00031 -0.00010 -0.00017 0.00003 0.00012 -0.00015 0.00006 -0.00020 0.00014 0.00017 -0.00037 0.00027 0.00002 -0.00038 0.00030 -0.00003 0.00013 -0.00011 -0.00020 0.00015 0.00005 -0.00005 0.00004 0.00001 0.00002 -0.00026 0.00024 -0.00001 0.00001 0.00001 -0.00021 0.00016 0.00005 0.00032 0.00032 -0.00041 -0.00038 -0.00034 -0.00037 0.00043 0.00001 -0.00014 -0.00056 0.00130 0.00141 0.00112 0.00188 0.00199 0.00170 0.00038 0.00041 -0.00016 -0.00013 -0.00017 -0.00018 0.00018 0.00018 -0.00013 0.00041 -0.00056 -0.00002 -0.00019 -0.00008 -0.00019 -0.00007 -0.00342 -0.00346 -0.00376 -0.00380 -0.00361 -0.00364 0.00038 0.00035 -0.00012 -0.00015 0.00004 0.00021 -0.00008 0.00009 0.00011 -0.00005 0.00015 -0.00002 3.46022 3.42475 3.51627 2.35733 2.63820 1.88043 2.35154 2.67665 2.77303 2.67143 2.70191 2.67571 2.65268 2.88872 2.08870 2.07747 2.66153 2.66763 2.06679 2.66890 2.06623 2.06701 1.56796 1.91590 2.21782 2.03153 2.03003 1.96425 2.27741 2.04138 1.95639 2.18339 2.14341 1.95846 1.86812 1.95087 1.88277 1.91324 1.88725 2.18265 1.90446 2.19604 2.14554 2.02455 2.11308 2.07040 2.10352 2.10927 2.10228 2.07665 2.10425 2.09573 2.09892 2.08853 2.16077 1.90329 2.21891 -0.00468 3.13619 -3.13677 0.01363 -0.00086 3.11967 3.06143 -0.09971 0.01741 3.13945 -1.28481 2.93617 0.87279 1.75929 -0.30291 -2.36629 -0.02032 3.13017 -3.07510 0.07539 -0.00562 3.13668 -3.13053 0.01177 0.00267 -3.13546 3.12401 -0.01413 3.13954 -0.00285 -0.00285 3.13794 3.04654 -0.11701 -1.18314 1.93650 0.86803 -2.29552 -3.13045 0.00922 0.00791 -3.13561 -0.00401 3.13886 3.13838 -0.00193 0.00155 -3.14131 -3.13809 0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000026 0.006446 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.012220e-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 3 4 4 5 6 6 6 7 7 8 9 9 9 11 12 12 13 13 14 11 8 10 10 15 21 15 7 9 10 8 11 12 15 16 17 13 14 18 14 19 20 1.8313 1.8122 1.8608 1.2473 1.3962 0.9951 1.2443 1.4164 1.4675 1.4136 1.4299 1.4159 1.4038 1.5287 1.1054 1.0993 1.4085 1.4117 1.0937 1.4124 1.0934 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 8 15 7 7 9 6 6 8 2 2 7 6 6 6 15 15 16 2 2 3 1 1 7 8 8 14 11 11 14 12 12 13 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 21 9 10 10 8 11 11 7 12 12 15 16 17 16 17 17 3 6 6 7 13 13 14 18 18 14 19 19 13 20 20 5 9 9 89.8436 109.7771 127.0539 116.4041 116.3219 112.5416 130.479 116.9711 112.0895 125.1103 122.8002 112.202 107.0569 111.7611 107.8733 109.6424 108.1146 125.0578 109.1098 125.8303 122.9423 115.9897 121.0678 118.6284 120.5204 120.8512 120.4507 118.9981 120.5511 120.0771 120.2591 119.6638 123.8149 109.0413 127.1314 -DE/DX = 0.0|-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|-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 10 10 8 8 21 21 9 9 10 10 7 7 7 10 10 10 7 7 9 9 6 6 11 11 6 6 8 8 2 2 7 7 6 6 16 16 17 17 1 1 7 7 8 8 18 18 11 11 19 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 8 8 10 10 15 15 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 7 12 3 6 5 9 8 11 8 11 15 16 17 15 16 17 2 3 2 3 2 12 2 12 1 13 1 13 14 18 14 18 4 5 4 5 4 5 14 19 14 19 13 20 13 20 12 20 12 -0.2864 179.6718 -179.7 0.8028 -0.0297 178.7652 175.3826 -5.7135 1.0056 179.9095 -73.6884 168.1497 49.9429 100.6926 -17.4693 -135.6761 -1.1857 179.322 -176.1807 4.327 -0.3118 179.7289 -179.3763 0.6644 0.1604 -179.6724 179.0245 -0.8083 179.8933 -0.1586 -0.1528 179.7952 174.7498 -6.5061 -67.573 111.171 49.9412 -131.3148 -179.3837 0.5078 0.4601 -179.6483 -0.2319 179.8318 179.8202 -0.1161 0.0824 -179.9809 -179.8074 -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 0 237.61919999999986 AuxInfo=1/0/N:14,13,12,9,11,8,15,7,10,1,6,4,5,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:21ClSO1OO1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s7;s6;s2s3s6;s1s7;s8;s11;s12s13;s4s5s9;s9;s9;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383015 0.000000 5.574571 2.635913 0.000000 3.852668 6.004784 4.562954 0.000000 3.814601 4.443224 3.679435 2.272175 0.000000 3.271736 2.598566 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-0.28684 -0.36386 0.87825 2.74437 1.07988 0.20800 0.77460 0.24138 0.24020 0.50366 0.26688 0.30361 -0.33694 -0.09324 0.41104 -0.45850 0.29594 -0.27905 -0.39660 0.05322 0.42202 -0.93202 0.89469 0.08611 0.59198 0.35120 -0.43180 -0.37215 0.79721 0.39235 -2.50764 0.99458 3.01774 -0.50426 -0.46382 -2.67718 -1.16489 0.20456 -0.03240 -0.22843 0.00169 0.11369 -0.10482 -0.00961 -0.07536 -0.06804 -0.20267 -0.08780 -0.03617 0.00197 -0.02706 -0.15358 0.00943 -0.05564 -0.04486 0.04716 -0.02471 -0.05133 -0.00207 -0.00948 0.00056 -0.04361 -0.02061 0.00000 0.00000 0.00030 -0.00002 -0.00001 0.00000 0.00038 0.00000 0.00000 -0.00003 0.00008 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.09051 -0.01542 -0.08946 0.00660 0.00153 0.01170 0.01586 -0.05337 -0.04083 0.04386 0.18243 0.00316 -0.04071 -0.07845 -0.07972 -0.04451 -0.01202 0.01258 0.00090 0.02726 0.05961 -0.05187 -0.05391 0.00394 -0.00412 0.02436 -0.02290 0.00140 -0.12390 0.01079 -0.00536 0.03039 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0.03953 -0.00434 -0.00167 0.00060 -0.02333 -0.15122 0.16569 -0.04321 0.05788 0.00002 0.02605 0.03093 -0.18442 -0.03637 0.01623 -0.02895 -0.46427 0.35140 0.26773 -0.17693 -1.80094 -0.33641 0.95562 -0.65540 0.27353 0.27121 0.47289 0.05993 0.08589 -0.26136 -0.09279 -0.14118 -0.12314 -0.15195 0.07108 -0.07625 0.21255 0.03329 0.39446 -0.16028 0.31099 -0.20922 -0.14824 -0.30899 0.00095 -0.00212 -0.00318 -0.03103 0.01059 0.03301 -0.04480 -0.01126 -0.01968 0.00999 -0.01129 0.01686 -0.00305 -0.07204 -0.00593 0.00643 0.00295 0.00307 -0.00003 0.00400 0.00704 -0.00920 -0.00284 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74382 1.22403 0.97462 1.00916 1.09002 0.92687 1.79718 1.79045 1.80138 0.22705 0.22785 0.22743 0.86006 0.77259 0.90597 0.79257 0.68251 0.93412 0.74107 1.22729 0.97847 1.00591 1.09326 0.85458 1.79253 1.79659 1.80765 0.21075 0.21037 0.20887 0.63573 0.68767 0.82417 0.32510 0.46435 0.83359 1.13248 0.85920 0.97617 0.83428 1.12634 1.19689 1.07426 0.26052 0.32359 0.36937 1.13227 0.85946 0.95125 0.86488 1.09769 1.19812 1.18442 0.30256 0.42036 0.37932 1.13250 0.85917 0.97685 0.84289 1.20399 1.08666 1.10227 0.40639 0.37446 0.22158 1.15910 0.83105 0.81766 0.70129 0.97741 0.96604 1.17010 0.12072 0.05911 0.39957 1.17425 0.81392 0.76428 0.18309 0.83561 0.93000 0.86123 -0.09522 -0.42325 0.13842 1.17424 0.81391 0.73748 0.69549 0.95167 0.85053 0.85340 0.10282 -0.02386 0.26145 1.17415 0.81418 0.73388 0.67841 0.84036 0.94187 0.92615 0.11075 0.19002 0.14222 1.17438 0.81417 0.78644 0.35614 0.89540 0.85955 0.80745 0.11338 0.15139 0.19345 1.17426 0.81394 0.74105 0.64563 0.89621 0.86002 0.87554 0.10579 -0.04276 0.24616 1.17432 0.81410 0.75202 0.51674 0.91511 0.93764 0.79102 0.06969 0.08148 0.21178 1.17435 0.81407 0.75402 0.50789 0.89112 0.95137 0.78671 -0.03085 0.16446 0.21119 1.17437 0.81416 0.75547 0.51269 0.93667 0.91025 0.77991 0.14837 -0.02522 0.22793 1.17458 0.81404 0.81277 0.16630 0.79563 0.75531 0.91674 0.09956 0.14285 0.10065 0.50390 0.19203 0.50740 0.18755 0.51680 0.22660 0.51413 0.22732 0.51777 0.23827 0.47494 0.13503 -1.7673 3.4023 0.8354 3.9239 -83.9721 -105.2828 -102.5536 8.2328 0.7230 -0.6029 13.2974 -8.0133 -5.2841 8.2328 0.7230 -0.6029 14.2762 31.0151 -1.1277 -12.4342 32.2732 -34.6686 14.3001 -0.1472 -15.6195 -9.9639 -1901.9109 -1913.4539 -316.0700 39.5761 -77.0685 0.2786 -43.8687 -0.9747 -48.7149 -644.6763 -425.5209 -361.2224 -58.6676 -31.3444 -0.4831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.61919999999986 AuxInfo=1/0/N:14,13,12,9,11,8,15,7,10,1,6,4,5,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:21ClSO1OO1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s7;s6;s2s3s6;s1s7;s8;s11;s12s13;s4s5s9;s9;s9;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543907 0.000000 5.656610 2.772159 0.000000 3.816437 6.181039 4.634837 0.000000 3.721382 4.744720 3.996338 2.330514 0.000000 3.362818 2.680154 2.370314 3.688410 2.860951 0.000000 2.859839 2.697663 3.590417 4.512142 3.358012 1.416435 0.000000 4.155460 1.812178 3.826727 5.790042 4.323337 2.367205 1.429874 0.000000 3.172781 4.072384 2.812305 2.383054 2.486251 1.467478 2.581618 3.783491 0.000000 4.770553 1.860818 1.247319 4.564937 3.584211 1.413601 2.405280 2.593882 2.447737 0.000000 1.831342 4.028825 4.907603 4.669940 3.731298 2.571945 1.415896 2.426054 3.223166 3.778469 0.000000 4.661835 2.860210 5.206094 6.906082 5.336573 3.696213 2.487926 1.403771 5.039914 3.986287 2.833699 0.000000 2.756482 4.597701 6.045818 5.983395 4.854943 3.820101 2.459022 2.792124 4.621985 4.839302 1.408463 2.446670 0.000000 4.094720 4.142008 6.172610 6.980854 5.554153 4.258346 2.854963 2.421223 5.373626 4.925307 2.448473 1.411670 1.412405 0.000000 3.319028 4.866960 3.667628 1.396221 1.244277 2.487106 3.283944 4.474772 1.528673 3.378346 3.654430 5.612921 4.969190 5.810880 0.000000 4.227934 4.283286 2.299819 2.680991 3.115134 2.080148 3.424911 4.425586 1.105398 2.452953 4.250311 5.772014 5.631630 6.273429 2.143826 0.000000 2.638371 4.762444 3.701740 2.568068 3.229678 2.134958 2.877421 4.205795 1.099284 3.279898 3.126964 5.327972 4.509293 5.444002 2.162181 1.784925 0.000000 5.755385 3.049726 5.696394 7.868470 6.192321 4.540479 3.474290 2.173986 5.951417 4.552223 3.927371 1.093720 3.443139 2.184620 6.537986 6.587887 6.309042 0.000000 2.826521 5.689762 7.021714 6.387648 5.444811 4.722336 3.439425 3.885465 5.317258 5.843776 2.161576 3.440726 1.093396 2.181829 5.537620 6.371816 5.050862 4.353279 0.000000 4.927401 5.034885 7.221123 7.989272 6.527845 5.351485 3.948684 3.418282 6.455748 5.975602 3.435341 2.178405 2.172676 1.093821 6.843390 7.365476 6.487606 2.523737 2.509544 0.000000 4.332028 6.807723 5.337350 0.995065 2.427323 4.440623 5.157395 6.389170 3.263537 5.274938 5.229075 7.437315 6.452807 7.457002 1.969716 3.575592 3.509521 8.387103 6.787015 8.421800 0.000000 0.5934389 0.4899472 0.2969148 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= 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 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= 6105 NPrTT= 30712 LenC2= 5502 LenP2D= 18176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.10D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -1483.78677609218 -1483.42047205965 0.366304032527 -1484.02294543636 -0.602473376708 -1484.10019885322 -0.077253416854 -1484.16508221085 -0.064883357634 -1484.16827937702 -0.003197166167 -1484.16923558395 -0.000956206934 -1484.16935489707 -0.000119313116 -1484.16938962331 -0.000034726246 -1484.16939148089 -0.000001857577 -1484.16942804151 -0.000036560624 -1484.16942799399 0.000000047527 -1484.16942820515 -0.000000211167 -1484.16942846586 -0.000000260703 -1484.16942850830 -0.000000042448 -1484.16942850955 -0.000000001246 -1484.16942850971 -0.000000000156 -1484.16942850972 -0.000000000011 -1484.16942850971 0.000000000009 -1484.16942851 19 1.480145975756e+03 -5.947600760818e+03 1.760874951797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.95323676e-01 1.33857269e+00 3.28665048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.027023713 0.038963582 0.009942484 -0.027167887 -0.027655041 -0.010337761 0.041541445 -0.016086694 0.008931989 0.015269850 0.011711187 0.021860255 -0.009468650 -0.008145790 -0.035643399 -0.018026826 0.014358702 0.010921608 0.029592691 0.002942869 0.005722133 -0.008676325 -0.003126598 -0.002201961 0.021081658 -0.029361262 0.006492219 -0.004700657 0.013517387 -0.001185371 -0.033383415 -0.008317652 -0.008784760 -0.010067402 -0.007627928 -0.003416725 -0.012485522 0.001891130 -0.002891871 -0.006445749 0.004938001 -0.000851010 -0.004734853 0.007539713 0.009499784 0.005134977 -0.006050138 0.003508840 -0.003191888 0.007057175 -0.000468976 -0.003206007 -0.004963307 -0.001478614 0.002514828 0.004658910 0.001172053 -0.004758346 0.001883782 -0.000922775 0.004154366 0.001871972 -0.009868142 0.041541445 0.014741965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1484.19270802490 -1484.19271786669 -0.000009841793 -1484.19271767542 0.000000191264 -1484.19271792953 -0.000000254107 -1484.19271795537 -0.000000025836 -1484.19271795908 -0.000000003715 -1484.19271795947 -0.000000000389 -1484.19271795952 -0.000000000045 -1484.19271795955 -0.000000000028 -1484.19271796 9 1.479032669922e+03 -5.894132845195e+03 1.734841765690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -100.727977 -88.132232 -18.828867 -18.786609 -18.778112 -14.090142 -10.058503 -10.046670 -9.995906 -9.993966 -9.977176 -9.970284 -9.938656 -9.937935 -9.934667 -9.207037 -7.733852 -7.032879 -7.018871 -7.018817 -5.755966 -5.752050 -5.744026 -1.036706 -0.996243 -0.958682 -0.922269 -0.829176 -0.800636 -0.758537 -0.719907 -0.695853 -0.678282 -0.603852 -0.593273 -0.564981 -0.543257 -0.492386 -0.483430 -0.476394 -0.448221 -0.436216 -0.432475 -0.426262 -0.418945 -0.408336 -0.388562 -0.375052 -0.369956 -0.364045 -0.358528 -0.354848 -0.333166 -0.320786 -0.300872 -0.294117 -0.291567 -0.278019 -0.255287 -0.251604 -0.228711 -0.216457 -0.071371 -0.067171 -0.062509 -0.056399 -0.037335 -0.024398 0.018093 0.026608 0.072834 0.083140 0.092149 0.109659 0.115300 0.127103 0.134982 0.143852 0.147856 0.159408 0.182608 0.195362 0.203988 0.222420 0.228734 0.240385 0.260653 0.269245 0.283900 0.294787 0.298451 0.312366 0.320000 0.320710 0.338300 0.339501 0.349727 0.355791 0.361790 0.373459 0.383798 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3.046931 2.874049 3.027849 2.918072 2.715173 2.710058 3.167846 3.227961 2.996060 3.105584 3.042305 4.066009 4.876331 5.067790 5.211329 13.838019 13.888140 13.871243 16.515241 16.576274 16.508649 29.822879 34.883334 57.408613 57.403971 57.398811 57.406859 57.400013 57.395004 57.396767 57.397462 57.383834 80.071725 105.853988 105.845465 105.842122 495.349585 561.982251 1.479032669922D+03 PT1441.100S 2017-04-27T08:51:16.000+02:00 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 S O O O N C C C C C C C C C H H H H H H 0.012316 0.302041 -0.153091 -0.390341 -0.206763 -0.202063 0.817666 -0.417124 -0.552016 -0.151753 -0.315853 -0.263906 -0.224332 -0.234594 0.221569 0.304067 0.305046 0.256599 0.258543 0.243960 0.390029 0.00000 -14.09014 -10.05850 -10.04667 -9.99591 -9.99397 -9.97718 -9.97028 -9.93866 -9.93794 -9.93467 -9.20704 -7.73385 -7.03288 -7.01887 -7.01882 -5.75597 -5.75205 -5.74403 -1.03671 -0.99624 -0.95868 -0.92227 -0.82918 -0.80064 -0.75854 -0.71991 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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 -100.72798 -88.13223 -18.82887 -18.78661 -18.77811 -14.09014 -10.05850 -10.04667 -9.99591 -9.99397 -9.97718 -9.97028 -9.93866 -9.93794 -9.93467 -9.20704 -7.73385 -7.03288 -7.01887 -7.01882 -5.75597 -5.75205 -5.74403 -1.03671 -0.99624 -0.95868 -0.92227 -0.82918 -0.80064 -0.75854 -0.71991 -0.69585 -0.67828 -0.60385 -0.59327 -0.56498 -0.54326 -0.49239 -0.48343 -0.47639 -0.44822 -0.43622 -0.43247 -0.42626 -0.41894 -0.40834 -0.38856 -0.37505 -0.36996 -0.36405 -0.35853 -0.35485 -0.33317 -0.32079 -0.30087 -0.29412 -0.29157 -0.27802 -0.25529 -0.25160 -0.22871 -0.21646 -0.07137 -0.06717 -0.06251 -0.05640 -0.03734 -0.02440 0.01809 0.02661 0.07283 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74384 1.22401 0.97488 1.00973 1.09042 0.93048 1.79560 1.79024 1.80153 0.22760 0.22831 0.22774 0.83446 0.76374 0.90393 0.81266 0.72702 0.95416 0.74110 1.22724 0.97919 1.00573 1.09540 0.87561 1.79182 1.79500 1.80768 0.21128 0.21091 0.20921 0.62059 0.66218 0.81965 0.37666 0.46212 0.85318 1.13254 0.85914 0.97962 0.84960 1.09471 1.20688 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0.49778 0.19981 0.50331 0.20080 0.51252 0.23407 0.51036 0.23147 0.51360 0.24398 0.47067 0.14164 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 S O O O N C C C C C C C C C H H H H H H -0.040340 0.255458 -0.177192 -0.406437 -0.209791 -0.213650 0.792651 -0.422594 -0.498460 -0.087503 -0.242018 -0.257091 -0.219539 -0.235092 0.221600 0.302407 0.295894 0.253413 0.258173 0.242419 0.387692 0.00000 -7.75063358e-01 1.11321137e+00 2.21288463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9700 2.8295 0.5625 3.4933 -83.3539 -104.8634 -104.4124 7.6301 0.9540 -0.2466 14.1894 -7.3202 -6.8692 7.6301 0.9540 -0.2466 10.1428 28.8798 -5.6544 -8.7903 32.8138 -36.8107 13.5315 -2.6235 -19.5553 -8.2408 -1984.5437 -2002.2079 -332.6697 21.2653 -73.5511 -10.8030 -15.3547 -9.6241 -15.7390 -653.7759 -447.6547 -385.8256 -48.7790 -36.4737 -12.4494 0 -1484.192718 9.676E-9 4.733E-5 10.5494463,-5.4423587,-5.1070876,5.6727965,0.7093071,-0.1833176 C01 [X(C9H6Cl1N1O3S1)] -0.7750634 1.1132114 0.2212885 @ -0.000057276 -0.000068553 -0.000019456 0.000020639 -0.000050316 0.000000208 0.000083888 -0.000051989 0.000021829 -0.000071563 -0.000015023 -0.000023150 0.000002757 -0.000002527 -0.000077163 -0.000002939 0.000085041 -0.000025513 0.000044698 -0.000081460 0.000010380 0.000003515 0.000128805 0.000023874 0.000028902 -0.000103621 0.000050202 -0.000102179 0.000031495 -0.000019884 -0.000033112 0.000090306 -0.000018034 0.000005803 -0.000024123 -0.000004514 -0.000028331 -0.000046537 -0.000006285 0.000040899 0.000006536 0.000002921 0.000067556 0.000042939 0.000137166 -0.000055994 0.000013853 -0.000045440 0.000014101 0.000039118 -0.000004603 0.000010214 0.000006803 -0.000002361 0.000021153 0.000003702 0.000003226 0.000004132 -0.000005815 0.000000805 0.000003138 0.000001365 -0.000004209 237.61919999999986 AuxInfo=1/0/N:14,13,12,9,11,8,15,7,10,1,6,4,5,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:21ClSO1OO1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s7;s6;s2s3s6;s1s7;s8;s11;s12s13;s4s5s9;s9;s9;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000019662 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.61919999999986 0 1 AuxInfo=1/0/N:14,13,12,9,11,8,15,7,10,1,6,4,5,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:21ClSO1OO1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s7;s6;s2s3s6;s1s7;s8;s11;s12s13;s4s5s9;s9;s9;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8742.inp" -scrdir="/scratch/" chk=000019662-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 000019662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000174 0.000055 0.005024 0.001744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.345901e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.0656732862 178 408 178 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 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 0 237.61919999999986 AuxInfo=1/0/N:14,13,12,9,11,8,15,7,10,1,6,4,5,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:21ClSO1OO1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s7;s6;s2s3s6;s1s7;s8;s11;s12s13;s4s5s9;s9;s9;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543907 0.000000 5.656610 2.772160 0.000000 3.816437 6.181039 4.634837 0.000000 3.721383 4.744720 3.996338 2.330514 0.000000 3.362818 2.680154 2.370314 3.688409 2.860951 0.000000 2.859839 2.697663 3.590417 4.512141 3.358012 1.416435 0.000000 4.155461 1.812178 3.826727 5.790042 4.323337 2.367206 1.429875 0.000000 3.172782 4.072384 2.812305 2.383053 2.486251 1.467478 2.581618 3.783492 0.000000 4.770554 1.860818 1.247319 4.564937 3.584212 1.413601 2.405281 2.593882 2.447738 0.000000 1.831342 4.028824 4.907603 4.669940 3.731298 2.571945 1.415896 2.426054 3.223166 3.778469 0.000000 4.661835 2.860209 5.206094 6.906081 5.336573 3.696213 2.487926 1.403770 5.039914 3.986287 2.833699 0.000000 2.756482 4.597701 6.045818 5.983394 4.854943 3.820101 2.459022 2.792124 4.621985 4.839302 1.408463 2.446670 0.000000 4.094721 4.142007 6.172610 6.980854 5.554153 4.258347 2.854963 2.421222 5.373627 4.925307 2.448473 1.411670 1.412406 0.000000 3.319028 4.866960 3.667628 1.396221 1.244278 2.487106 3.283944 4.474773 1.528673 3.378347 3.654430 5.612921 4.969190 5.810881 0.000000 4.227934 4.283287 2.299819 2.680992 3.115134 2.080148 3.424910 4.425587 1.105399 2.452954 4.250310 5.772014 5.631630 6.273429 2.143826 0.000000 2.638371 4.762444 3.701739 2.568068 3.229678 2.134958 2.877421 4.205796 1.099284 3.279898 3.126964 5.327972 4.509293 5.444003 2.162181 1.784924 0.000000 5.755385 3.049725 5.696394 7.868470 6.192321 4.540479 3.474290 2.173986 5.951417 4.552223 3.927371 1.093720 3.443139 2.184620 6.537986 6.587887 6.309042 0.000000 2.826522 5.689762 7.021714 6.387648 5.444812 4.722336 3.439425 3.885465 5.317258 5.843776 2.161577 3.440726 1.093396 2.181829 5.537621 6.371816 5.050863 4.353279 0.000000 4.927401 5.034885 7.221124 7.989272 6.527845 5.351486 3.948685 3.418282 6.455749 5.975602 3.435342 2.178406 2.172676 1.093821 6.843391 7.365476 6.487607 2.523738 2.509544 0.000000 4.332028 6.807723 5.337350 0.995065 2.427323 4.440622 5.157395 6.389171 3.263536 5.274939 5.229074 7.437315 6.452807 7.457003 1.969716 3.575592 3.509521 8.387103 6.787015 8.421800 0.000000 C9H6ClNO3S 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 0 237.61919999999986 AuxInfo=1/0/N:14,13,12,9,11,8,15,7,10,1,6,4,5,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:21ClSO1OO1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s7;s6;s2s3s6;s1s7;s8;s11;s12s13;s4s5s9;s9;s9;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5934389 0.4899472 0.2969148 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= 6105 NPrTT= 30712 LenC2= 5502 LenP2D= 18176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.10D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1483.82308683604 -1483.30644350016 0.516643335875 -1484.01832671849 -0.711883218323 -1484.13238452711 -0.114057808627 -1484.18085060786 -0.048466080744 -1484.19003278239 -0.009182174535 -1484.19243737436 -0.002404591966 -1484.19266171241 -0.000224338055 -1484.19272030479 -0.000058592379 -1484.19272448083 -0.000004176041 -1484.19271720706 0.000007273776 -1484.19271564083 0.000001566230 -1484.19271772711 -0.000002086281 -1484.19271771833 0.000000008776 -1484.19271778846 -0.000000070132 -1484.19271779496 -0.000000006496 -1484.19271779540 -0.000000000442 -1484.19271779546 -0.000000000056 -1484.19271779547 -0.000000000010 -1484.19271780 19 1.479032532640e+03 -5.894132440082e+03 1.734841516360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780458. 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= 15931 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= 1.09D-14 1.52D-09 XBig12= 3.87D+02 9.51D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 1.37D+02 2.27D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 9.32D-01 1.11D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 1.17D-03 3.60D-03. 59 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 5.79D-07 7.54D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 7.32D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 1.98D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.72D-15 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.450 5.344 164.852 -19.156 -4.421 72.402 340.068 18.557 348.803 -68.135 -10.660 132.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.700S 2017-04-27T08:55:49.000+02:00 -100.72799 -88.13224 -18.82887 -18.78661 -18.77811 -14.09014 -10.05851 -10.04667 -9.99590 -9.99397 -9.97717 -9.97029 -9.93866 -9.93794 -9.93467 -9.20705 -7.73386 -7.03289 -7.01888 -7.01883 -5.75597 -5.75206 -5.74403 -1.03671 -0.99624 -0.95868 -0.92227 -0.82918 -0.80064 -0.75854 -0.71991 -0.69585 -0.67828 -0.60385 -0.59327 -0.56498 -0.54326 -0.49239 -0.48343 -0.47639 -0.44822 -0.43622 -0.43247 -0.42626 -0.41895 -0.40834 -0.38856 -0.37505 -0.36996 -0.36405 -0.35853 -0.35485 -0.33317 -0.32079 -0.30087 -0.29412 -0.29157 -0.27802 -0.25529 -0.25160 -0.22871 -0.21646 -0.07137 -0.06717 -0.06251 -0.05640 -0.03734 -0.02440 0.01809 0.02661 0.07283 0.08314 0.09216 0.10966 0.11530 0.12710 0.13498 0.14385 0.14785 0.15941 0.18260 0.19538 0.20400 0.22242 0.22873 0.24038 0.26059 0.26920 0.28391 0.29477 0.29844 0.31236 0.32000 0.32071 0.33831 0.33951 0.34972 0.35579 0.36173 0.37343 0.38375 0.38898 0.39648 0.40194 0.41211 0.43462 0.44275 0.45590 0.46708 0.49334 0.49651 0.50783 0.52718 0.54294 0.56164 0.57205 0.58608 0.59399 0.60468 0.63204 0.64212 0.65386 0.66363 0.67428 0.69394 0.71547 0.72894 0.73620 0.78037 0.79979 0.81494 0.82723 0.83110 0.85929 0.87317 0.88172 0.90356 0.93438 0.95506 0.98099 0.99024 1.00560 1.03740 1.06205 1.10925 1.12464 1.13596 1.15830 1.22638 1.29530 1.40119 1.49975 1.57297 1.62135 1.69945 5.07804 5.10302 5.19968 5.87367 5.89083 5.95065 7.47544 8.83498 22.23025 22.35292 22.39493 22.52244 22.54631 22.56356 22.63621 22.63903 22.75090 31.48790 41.43530 41.49736 41.52671 191.74626 217.74108 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 S O O O N C C C C C C C C C H H H H H H -0.040314 0.255495 -0.177197 -0.406429 -0.209777 -0.213702 0.792695 -0.422491 -0.498418 -0.087535 -0.242109 -0.257121 -0.219531 -0.235098 0.221531 0.302408 0.295871 0.253417 0.258180 0.242427 0.387699 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 O N C C C C C C C C C -0.040314 0.255495 -0.177197 -0.018730 -0.209777 -0.213702 0.792695 -0.422491 0.099861 -0.087535 -0.242109 -0.003704 0.038648 0.007329 0.221531 0.00000 -3.17576515e-01 -1.32066404e+00 -2.09518392e-01 1.68449876e+02 5.34436870e+00 1.64852227e+02 -1.91560403e+01 -4.42140790e+00 7.24017334e+01 -8.1768 -5.0504 -0.0025 -0.0020 0.0026 4.5218 35.7561 45.9332 59.0992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7247 45.8806 59.0970 99.4575 107.7662 201.1008 203.8313 237.1504 275.8283 320.6039 353.9969 362.8565 384.0094 425.0497 474.2997 487.6340 500.2670 509.7770 537.4378 545.5847 601.4763 625.6817 659.8948 692.8786 718.4431 761.9147 768.5966 822.8283 862.7212 890.9986 962.8714 965.4234 1020.3596 1052.8754 1069.2495 1082.9476 1153.3038 1163.1651 1217.0227 1263.0926 1296.4126 1324.9786 1369.0277 1380.3817 1424.0572 1435.1141 1462.6402 1568.1077 1599.9675 1660.3901 1686.6789 3029.1980 3114.5192 3153.4385 3167.6195 3183.0503 3526.5552 8.9970 7.6249 13.9530 13.6131 10.2577 17.5989 4.7367 7.6158 7.1791 3.9790 5.7278 7.8594 8.4348 11.5981 3.7978 2.8011 5.3167 6.5420 4.1539 4.6901 9.1754 1.4239 7.6328 7.1881 4.7045 9.1813 1.3669 5.1082 4.0040 1.3525 1.3432 3.3953 5.0788 2.5023 4.9634 1.9844 2.8963 1.2960 1.4179 1.5971 1.9861 2.8367 1.7124 4.1981 2.0061 1.4106 3.2280 7.0814 8.3790 11.5169 9.0695 1.0647 1.0961 1.0870 1.0929 1.0998 1.0643 0.0068 0.0095 0.0287 0.0793 0.0702 0.4193 0.1159 0.2524 0.3218 0.2410 0.4229 0.6097 0.7328 1.2346 0.5034 0.3924 0.7840 1.0017 0.7069 0.8225 1.9557 0.3284 1.9583 2.0332 1.4307 3.1403 0.4758 2.0377 1.7558 0.6326 0.7337 1.8645 3.1154 1.6344 3.3434 1.3711 2.2697 1.0331 1.2373 1.5013 1.9667 2.9341 1.8909 4.7131 2.3970 1.7117 4.0688 10.2594 12.6377 18.7071 15.2018 5.7563 6.2646 6.3685 6.4610 6.5652 7.7989 2.8957 0.3737 0.7354 0.5591 0.3244 0.8833 0.0127 2.6692 0.6558 0.9595 3.8108 3.0345 13.7152 8.1031 21.2143 10.2010 0.0237 16.9084 0.9302 59.3163 6.6845 120.6356 6.5182 18.6192 29.8586 34.9786 57.8895 5.2657 8.0562 0.0596 1.2010 29.7449 60.8781 332.5372 19.3010 17.5090 60.8887 13.5704 0.0325 8.0555 43.7420 18.0684 29.3907 7.3542 24.8233 45.7645 146.7731 26.6290 7.2893 516.2191 166.8808 16.5000 2.3874 1.9947 2.8826 6.7290 38.6111 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.01 -0.04 0.25 -0.01 -0.01 0.03 0.04 -0.03 0.22 0.09 0.09 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