Gaussian 09 GINC-KIMIK2029 CBGUSER 000290038 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.61309999999992 0 1 AuxInfo=1/0/N:9,10,11,12,8,7,6,13,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.3/rA:20ClS3OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s5;s2s3;s2s5;s6;s6;s9;s10;s1s11s12;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6860.inp" -scrdir="/scratch/" chk=000290038.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 000290038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 4 7 8 5 7 6 8 9 10 14 15 16 11 17 12 18 13 19 13 20 1.7234 1.476 1.8612 1.7589 1.3863 1.4505 1.4696 1.3423 1.4059 1.407 1.0968 1.0993 1.075 1.3962 1.0916 1.3954 1.0941 1.3975 1.0905 1.3977 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 5 3 3 6 5 5 9 2 2 2 3 3 14 2 2 5 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 2 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 7 6 8 8 9 10 10 3 14 15 14 15 15 5 16 16 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12 107.2915 111.6284 89.5641 111.9796 111.4188 117.375 131.2031 119.8597 120.0759 120.0633 108.1645 111.3799 113.4098 105.9811 106.1923 111.2488 112.9099 119.6654 127.3907 120.1114 120.1308 119.7577 120.2097 119.5137 120.2765 118.7908 120.613 120.5962 118.702 120.6539 120.6441 118.924 118.9534 122.1227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 4 4 7 7 7 7 5 5 5 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 6 6 17 17 6 6 18 18 9 9 19 19 10 10 20 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 5 5 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 14 15 3 14 15 5 16 5 16 6 8 2 14 15 9 10 9 10 2 16 2 16 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1 11 -112.0489 131.8714 5.4582 0.5126 -115.5671 118.0197 108.4111 -69.6215 -0.0546 -178.0872 -178.537 0.8933 -0.8534 118.6883 -122.9054 158.2643 -22.1388 -21.0633 158.5336 -0.4717 177.3765 178.8234 -3.3284 179.4635 -0.6639 -0.1334 179.7392 -179.3991 0.6499 0.197 -179.754 -0.0053 -179.946 -179.8784 0.1809 -0.1191 179.8434 179.8315 -0.2059 -179.9644 0.0842 -0.0237 -179.9751 -179.9732 -0.0218 0.0643 -179.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 112 120 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 20 20 20 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= 5050 NPrTT= 25045 LenC2= 4469 LenP2D= 14939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.04D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00316 0.01601 0.01764 0.01896 0.02027 0.02064 0.02093 0.02112 0.02126 0.02131 0.02134 0.02138 0.02336 0.04033 0.06692 0.07837 0.08331 0.10258 0.11469 0.15413 0.15999 0.16002 0.16010 0.16100 0.18186 0.21315 0.22013 0.23257 0.23837 0.24711 0.24894 0.25014 0.25794 0.26233 0.32615 0.33718 0.34022 0.34346 0.34658 0.34747 0.34764 0.35817 0.36214 0.36864 0.41664 0.41760 0.45041 0.45477 0.45951 0.46120 0.47306 0.54996 0.56293 RFO step: Lambda=-3.61288766D-07. 1 2 0.00098831 0.00000068 0.00000099 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.43787 3.15163 3.78754 3.54871 2.67545 2.73952 2.78497 2.58154 2.68668 2.68557 2.08350 2.07590 2.05527 2.66060 2.06841 2.66426 2.06582 2.66559 2.06630 2.66121 2.06624 1.90216 1.86707 1.45644 1.95515 1.98919 2.03618 2.25763 2.10854 2.09614 2.07849 1.89446 1.83151 1.87775 1.92548 1.92107 2.00800 1.99952 2.04547 2.22547 2.10668 2.10125 2.07515 2.10676 2.08240 2.09402 2.07458 2.10722 2.10136 2.07409 2.10668 2.10241 2.07714 2.08030 2.12574 -1.50291 2.72174 0.57542 0.34259 -1.71594 2.42093 1.62099 -1.36290 -0.26219 3.03711 -2.98137 0.17856 -0.36372 1.63411 -2.41461 -2.95427 0.18226 0.16614 -2.98052 0.11934 3.08390 -3.00059 -0.03603 -3.13825 0.01912 0.00836 -3.11746 3.14126 -0.00461 -0.00531 3.13200 -0.00407 -3.13829 3.12197 -0.01224 -0.00191 3.13978 -3.13920 0.00249 -3.14153 -0.00342 -0.00728 3.13083 -3.13869 0.00639 0.00280 -3.13530 -0.00002 0.00023 -0.00016 -0.00019 0.00001 0.00017 -0.00004 0.00008 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00008 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00004 -0.00008 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00041 0.00022 -0.00109 -0.00141 -0.00025 0.00069 -0.00009 0.00028 0.00011 0.00005 -0.00003 0.00004 0.00001 -0.00012 -0.00001 -0.00005 -0.00001 0.00014 0.00005 0.00008 0.00005 -0.00109 0.00001 0.00038 -0.00015 0.00019 -0.00012 -0.00007 0.00027 -0.00012 -0.00015 0.00005 0.00115 -0.00056 -0.00031 0.00005 -0.00033 0.00019 0.00043 -0.00052 0.00003 0.00009 -0.00012 0.00006 0.00001 -0.00007 0.00020 -0.00007 -0.00014 0.00018 -0.00003 -0.00015 0.00017 0.00015 -0.00032 -0.00085 -0.00112 -0.00107 -0.00069 -0.00096 -0.00092 -0.00063 -0.00120 0.00040 -0.00017 -0.00040 -0.00056 0.00088 0.00212 0.00150 -0.00131 -0.00130 -0.00113 -0.00112 -0.00011 0.00065 -0.00030 0.00046 -0.00026 -0.00012 -0.00027 -0.00013 0.00030 0.00016 0.00030 0.00017 0.00009 0.00010 -0.00005 -0.00004 -0.00016 -0.00013 -0.00002 0.00000 -0.00011 0.00006 -0.00012 0.00005 0.00014 -0.00003 0.00012 -0.00005 0.00008 0.00032 -0.00042 -0.00023 0.00011 0.00013 -0.00013 -0.00005 -0.00008 0.00001 0.00001 -0.00002 0.00005 0.00006 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00019 0.00011 0.00010 -0.00018 0.00007 0.00008 -0.00016 -0.00014 0.00009 0.00006 0.00005 0.00011 0.00004 -0.00012 -0.00009 0.00003 -0.00010 0.00024 -0.00017 -0.00003 -0.00003 0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00006 -0.00004 0.00001 0.00003 -0.00003 0.00004 -0.00008 0.00012 0.00018 0.00006 0.00002 0.00019 -0.00020 -0.00004 -0.00050 -0.00021 0.00004 0.00013 0.00001 0.00216 0.00218 0.00182 0.00185 0.00026 0.00012 0.00059 0.00045 0.00037 0.00015 0.00034 0.00012 -0.00042 -0.00018 -0.00040 -0.00016 -0.00008 -0.00017 0.00014 0.00004 0.00019 0.00014 -0.00005 -0.00010 0.00011 -0.00013 0.00021 -0.00004 -0.00017 0.00008 -0.00012 0.00013 -0.00033 0.00054 -0.00151 -0.00164 -0.00014 0.00081 -0.00021 0.00023 0.00003 0.00007 -0.00002 0.00002 0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00014 0.00004 0.00011 0.00004 -0.00090 0.00011 0.00048 -0.00033 0.00027 -0.00004 -0.00023 0.00012 -0.00003 -0.00009 0.00010 0.00126 -0.00052 -0.00043 -0.00004 -0.00030 0.00009 0.00068 -0.00069 0.00001 0.00006 -0.00006 0.00004 0.00002 -0.00006 0.00019 -0.00007 -0.00012 0.00015 -0.00006 -0.00008 0.00013 0.00016 -0.00029 -0.00087 -0.00108 -0.00115 -0.00058 -0.00078 -0.00086 -0.00061 -0.00101 0.00020 -0.00021 -0.00090 -0.00077 0.00092 0.00225 0.00151 0.00085 0.00088 0.00070 0.00073 0.00015 0.00076 0.00030 0.00091 0.00010 0.00003 0.00007 0.00000 -0.00012 -0.00002 -0.00010 0.00001 0.00001 -0.00008 0.00008 0.00000 0.00003 0.00001 -0.00007 -0.00010 0.00001 -0.00007 0.00009 0.00001 -0.00003 0.00005 0.00000 0.00008 3.43753 3.15217 3.78603 3.54708 2.67531 2.74033 2.78475 2.58176 2.68671 2.68564 2.08348 2.07593 2.05532 2.66054 2.06844 2.66422 2.06583 2.66573 2.06634 2.66132 2.06628 1.90126 1.86718 1.45692 1.95482 1.98946 2.03614 2.25740 2.10867 2.09611 2.07839 1.89456 1.83277 1.87724 1.92505 1.92103 2.00771 1.99962 2.04615 2.22478 2.10669 2.10131 2.07508 2.10679 2.08242 2.09397 2.07477 2.10715 2.10124 2.07424 2.10662 2.10233 2.07727 2.08046 2.12545 -1.50379 2.72066 0.57427 0.34201 -1.71672 2.42007 1.62038 -1.36391 -0.26200 3.03690 -2.98227 0.17779 -0.36279 1.63637 -2.41310 -2.95342 0.18313 0.16684 -2.97979 0.11949 3.08467 -3.00030 -0.03511 -3.13815 0.01914 0.00843 -3.11746 3.14114 -0.00463 -0.00541 3.13201 -0.00407 -3.13837 3.12206 -0.01224 -0.00188 3.13978 -3.13927 0.00239 -3.14152 -0.00349 -0.00719 3.13084 -3.13872 0.00644 0.00280 -3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000043 0.003978 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.429530e-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 1 2 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 4 7 8 5 7 6 8 9 10 14 15 16 11 17 12 18 13 19 13 20 1.8192 1.6678 2.0043 1.8779 1.4158 1.4497 1.4737 1.3661 1.4217 1.4211 1.1025 1.0985 1.0876 1.4079 1.0946 1.4099 1.0932 1.4106 1.0934 1.4083 1.0934 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 4 4 7 5 3 3 6 5 5 9 2 2 2 3 3 14 2 2 5 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 2 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 7 6 8 8 9 10 10 3 14 15 14 15 15 5 16 16 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12 108.9858 106.9751 83.4478 112.0217 113.9724 116.6648 129.3526 120.8107 120.1002 119.0885 108.5446 104.9379 107.5873 110.3219 110.0693 115.0501 114.5643 117.1968 127.5102 120.704 120.3928 118.8971 120.7082 119.3127 119.9786 118.8647 120.735 120.399 118.8368 120.7039 120.4593 119.0115 119.1925 121.7957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 4 4 7 7 7 7 5 5 5 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 6 6 17 17 6 6 18 18 9 9 19 19 10 10 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 5 5 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 14 15 3 14 15 5 16 5 16 6 8 2 14 15 9 10 9 10 2 16 2 16 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1 -86.1106 155.9444 32.9694 19.629 -98.316 138.709 92.8757 -78.0883 -15.0226 174.0134 -170.8198 10.2305 -20.8394 93.6278 -138.3472 -169.267 10.4425 9.5192 -170.7713 6.8375 176.6947 -171.9214 -2.0642 -179.8086 1.0953 0.479 -178.6171 179.9811 -0.2639 -0.3045 179.4505 -0.2335 -179.811 178.876 -0.7015 -0.1097 179.896 -179.8631 0.1426 -179.9961 -0.1958 -0.4172 179.3831 -179.8338 0.3662 0.1605 -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 0 207.61309999999992 AuxInfo=1/0/N:9,10,11,12,8,7,6,13,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.3/rA:20ClS3OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s5;s2s3;s2s5;s6;s6;s9;s10;s1s11s12;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.532964 0.000000 6.605273 2.692755 0.000000 9.299384 1.475983 3.594086 0.000000 5.967605 2.594959 1.386297 3.530762 0.000000 4.498053 4.049712 2.359976 4.910149 1.469592 0.000000 8.034121 1.861158 1.450472 2.697305 2.351779 3.666106 0.000000 6.922878 1.758919 2.331287 2.680694 1.342313 2.561327 2.551057 0.000000 3.986780 4.789381 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0.09426 -0.04522 -0.23602 -0.05351 0.06226 0.04175 -0.11091 0.10157 0.00127 -0.00775 -0.00528 0.08358 0.00904 0.03085 -0.00861 -0.04849 -0.00002 -0.00001 0.00005 -0.00001 -0.00009 0.00002 -0.00041 0.00007 -0.00009 -0.00003 -0.00008 -0.00034 -0.00013 -0.00041 -0.00012 -0.00009 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00048 0.00023 0.02852 -0.01042 -0.01269 0.02021 0.06858 -0.03085 -0.05329 0.04993 0.04761 0.07740 -0.08555 -0.03401 0.01424 -0.06438 0.09209 -0.11527 -0.00794 -0.13922 -0.01129 -0.00627 -0.03005 0.08024 0.04424 -0.04621 -0.12861 0.00362 -0.00847 -0.00025 -0.00234 0.00657 0.00701 -0.00265 0.00287 0.00041 0.00796 0.01094 -0.05754 0.04011 0.00344 -0.01144 0.00242 -0.03103 -0.01953 -0.03582 0.04207 0.05489 0.04172 0.02103 0.03912 0.06980 -0.11677 0.02179 0.01734 0.01965 -0.00758 0.00384 -0.01515 0.02656 0.08796 0.01732 0.01406 -0.05978 -0.10362 -0.06134 -0.05270 -0.02465 -0.02391 0.07043 -0.02483 0.09155 -0.05355 0.02893 0.00256 0.07240 -0.05434 -0.04506 0.00077 0.05341 -0.03574 -0.02834 -0.01369 0.01710 0.06332 0.09098 0.07445 0.00330 0.00664 -0.01308 0.01781 -0.02716 -0.02338 -0.03407 -0.04519 -0.01313 0.03935 0.00332 -0.06914 -0.12785 -0.09540 -0.01085 -0.19057 0.25023 -0.13927 -0.28909 0.25989 0.15150 0.07194 -0.16715 -0.62020 -0.95331 0.14642 -0.22953 0.50413 -0.76353 -0.01885 -0.08698 -0.00124 0.00231 0.00245 -0.00041 0.01818 -0.00621 0.01178 0.03476 0.01951 -0.01014 -0.00165 -0.00991 -0.00119 0.00201 0.00328 -0.00507 -0.01671 -0.00110 -0.00279 0.00205 0.00640 0.00012 0.00002 0.00003 0.00001 0.00102 0.00031 0.00295 -0.00138 -0.00109 -0.00101 0.00202 0.00120 0.00036 0.00339 0.00029 -0.00005 0.00001 0.00075 -0.00011 -0.00028 0.00010 0.00448 -0.00231 -0.00788 -0.00505 0.00569 -0.00050 -0.01138 -0.00197 -0.00127 0.00693 -0.01569 0.01443 -0.00483 -0.01650 0.00855 -0.02799 0.05270 -0.06791 -0.03590 -0.11441 -0.00563 0.00107 -0.01696 0.08005 0.06997 -0.04838 -0.11146 0.00554 -0.02926 -0.00093 -0.00332 0.01090 0.01025 -0.00526 0.01304 -0.00328 0.02488 0.02649 -0.23377 0.16643 -0.02627 -0.02895 -0.00894 -0.16419 -0.15225 -0.38826 0.76209 0.31427 0.01579 -0.11017 0.18841 0.34469 -0.87372 0.19075 0.37021 -0.06994 -0.39809 -0.09375 0.15742 0.09966 1.27149 0.28084 0.41070 -1.22697 -1.58066 -0.45628 -0.45147 -1.57966 0.68310 1.54637 -0.32691 0.77591 -0.71054 0.18380 -0.15381 -0.22437 -0.31235 -0.52774 -0.21178 -0.17351 0.00524 -0.22870 -0.25913 1.62876 2.24950 0.51860 1.63540 0.10075 -0.09775 0.35214 0.01207 0.08080 -1.48099 -0.03412 -0.90328 1.08506 0.38569 0.26564 -0.02395 0.23037 -0.40997 0.17056 0.36754 -1.19893 1.05164 1.04379 -2.21520 0.01783 -0.53435 -0.12424 1.46961 2.60549 -0.55174 0.55893 -1.48282 2.73868 0.09324 0.10833 -0.00648 0.03247 -0.00733 -0.00148 -0.02936 -0.09397 -0.02453 -0.25104 -0.06822 0.06446 0.00184 0.15608 0.03774 -0.01249 -0.01045 -0.02695 0.08628 -0.00109 -0.00165 -0.00419 -0.05139 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22404 0.97436 1.00996 1.08818 0.92516 1.78313 1.80360 1.80222 0.22823 0.22686 0.22752 0.68146 0.93877 0.91502 0.51770 0.94982 0.95666 0.74109 1.22726 0.97851 1.00491 1.14051 0.70214 1.79725 1.79501 1.80424 0.20949 0.21008 0.20817 0.70533 0.67632 0.79305 0.38792 0.41966 0.38803 1.13233 0.85933 0.94832 0.89267 1.02152 1.10761 1.31111 0.19019 0.31830 0.46435 1.13258 0.85913 0.95466 1.04936 1.17168 1.19068 1.02513 0.46535 0.50127 0.33831 1.17449 0.81380 0.78662 0.25930 0.94200 0.79820 0.79576 -0.12202 -0.04698 0.19164 1.17429 0.81390 0.75667 0.41908 0.89071 0.92638 0.81701 -0.10760 -0.21799 0.17051 1.17440 0.81396 0.74641 0.76638 0.69414 0.91785 1.00418 0.05281 0.12000 0.25653 1.17412 0.81413 0.73064 0.68081 0.86154 0.96300 0.89524 0.04176 0.27046 0.30907 1.17436 0.81399 0.75401 0.55031 0.92893 0.92116 0.77414 0.07227 0.14681 0.22237 1.17437 0.81400 0.75465 0.54811 0.93111 0.92801 0.76251 0.05039 0.15301 0.21156 1.17435 0.81405 0.75245 0.50895 0.92886 0.91599 0.78789 0.03120 0.09077 0.20890 1.17435 0.81405 0.75227 0.51724 0.92860 0.91611 0.78776 0.01500 0.09014 0.21549 1.17439 0.81397 0.75817 0.59772 0.79746 0.95772 0.83845 -0.05922 0.04150 0.22767 0.51112 0.22314 0.50487 0.20251 0.50760 0.19063 0.51663 0.23894 0.51107 0.21471 0.51288 0.22620 0.51280 0.22604 -2.0256 -0.9497 2.6049 3.4337 -109.9647 -79.2498 -93.9611 -8.5734 12.2287 4.1665 -15.5728 15.1421 0.4308 -8.5734 12.2287 4.1665 -57.4483 -5.7454 6.4862 3.1293 -45.8665 56.1580 -4.9200 -9.8551 0.7623 0.4347 -5683.8806 -481.8503 -184.9605 -230.2089 226.3011 -42.9309 1.8319 4.4251 -17.8998 -863.7802 -937.7056 -119.7449 37.9613 -0.0593 -34.0008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.61309999999992 AuxInfo=1/0/N:9,10,11,12,8,7,6,13,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.3/rA:20ClS3OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s5;s2s3;s2s5;s6;s6;s9;s10;s1s11s12;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.801500 0.000000 6.802485 2.822577 0.000000 9.312419 1.667772 3.623488 0.000000 6.107801 2.743288 1.415788 3.589952 0.000000 4.634080 4.190921 2.423189 4.884083 1.473740 0.000000 8.210807 2.004280 1.449691 2.995593 2.375968 3.706307 0.000000 7.057230 1.877897 2.367822 2.852494 1.366090 2.567353 2.585472 0.000000 4.100104 4.909776 3.739169 5.473540 2.517861 1.421729 4.891766 3.078375 0.000000 4.101776 5.197085 2.771959 5.884792 2.508444 1.421142 4.195036 3.809247 2.450614 0.000000 2.790781 6.308837 4.875719 6.823258 3.809965 2.459209 6.144454 4.482834 1.407927 2.831714 0.000000 2.791409 6.537785 4.178180 7.159872 3.805483 2.460433 5.604681 5.017292 2.832470 1.409866 2.462959 0.000000 1.819240 6.987937 5.028459 7.544393 4.288564 2.814844 6.420034 5.265392 2.426811 2.426133 1.410572 1.408252 0.000000 8.550149 2.524277 2.104135 3.834709 2.923914 4.161792 1.102539 3.081006 5.350377 4.554216 6.564364 5.932544 6.788304 0.000000 8.846411 2.560163 2.097930 3.016635 3.220079 4.465510 1.098519 3.466340 5.680978 4.805228 6.893189 6.189001 7.087474 1.856872 0.000000 7.059391 2.564434 3.408783 3.321693 2.204187 2.975939 3.652190 1.087600 2.969727 4.359545 4.329916 5.385539 5.351381 4.078084 4.511706 0.000000 4.951682 4.617184 4.125947 5.106777 2.749302 2.189513 5.046315 2.791089 1.094554 3.447856 2.160949 3.926829 3.415302 5.528761 5.861560 2.320677 0.000000 4.964579 5.126443 2.392468 5.849096 2.714586 2.176207 3.748505 4.072750 3.439481 1.093183 3.924868 2.173250 3.420490 4.044377 4.228999 4.830596 4.350932 0.000000 2.918992 7.011449 5.859451 7.454571 4.695363 3.453406 7.065394 5.161645 2.179777 3.925084 1.093439 3.449833 2.178592 7.491265 7.830882 4.800932 2.495774 5.018242 0.000000 2.922083 7.371080 4.813910 7.992012 4.687786 3.454171 6.221460 5.965740 3.925828 2.181172 3.450597 1.093409 2.177118 6.492546 6.711713 6.413849 5.020120 2.514410 4.347783 0.000000 2.2754381 0.2280239 0.2136262 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= 152 152 152 152 152 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25045 LenC2= 4452 LenP2D= 14783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.64D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1354.41185431355 -1353.98304470022 0.428809613333 -1354.50745740747 -0.524412707257 -1354.61260340713 -0.105145999657 -1354.75437093871 -0.141767531579 -1354.75611357772 -0.001742639014 -1354.76374223188 -0.007628654152 -1354.76425373569 -0.000511503819 -1354.76429606527 -0.000042329574 -1354.76430721931 -0.000011154043 -1354.76430884973 -0.000001630423 -1354.76436612516 -0.000057275429 -1354.76436623789 -0.000000112727 -1354.76436616278 0.000000075114 -1354.76436627462 -0.000000111846 -1354.76436627844 -0.000000003814 -1354.76436627868 -0.000000000247 -1354.76436627874 -0.000000000054 -1354.76436627872 0.000000000021 -1354.76436628 19 1.351512832521e+03 -5.035127169463e+03 1.410317368900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96917342e-01 -3.73626720e-01 1.02483428e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.045490924 -0.000135695 -0.002059303 -0.013109711 0.005661934 0.154099712 -0.007763053 -0.015185977 -0.000303372 0.088487981 0.019079468 -0.158076048 -0.028934841 -0.008789002 -0.000064477 0.011072452 0.006314561 -0.000881724 -0.015924559 -0.038089103 0.007722460 -0.028285206 0.014334306 -0.000443546 0.001714921 0.006750342 0.000521371 0.005244167 -0.009848257 -0.001746735 0.000876547 0.008397451 0.002173935 0.000448358 -0.006603274 -0.002035460 0.021008017 -0.000394770 0.000806424 0.004364093 0.002180810 0.002897084 0.010327372 0.006017048 -0.003288979 -0.001041388 0.007796309 -0.001034146 0.000758408 0.001704267 0.001312389 -0.000331487 0.000810361 0.000406713 -0.001827237 0.001367875 0.000560758 -0.001593909 -0.001368654 -0.000567057 0.158076048 0.032749698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1354.81338128891 -1354.81351175094 -0.000130462026 -1354.81351161223 0.000000138704 -1354.81351186989 -0.000000257653 -1354.81353623339 -0.000024363504 -1354.81353526399 0.000000969406 -1354.81353617897 -0.000000914982 -1354.81353643616 -0.000000257188 -1354.81353653648 -0.000000100320 -1354.81353654035 -0.000000003870 -1354.81353654048 -0.000000000135 -1354.81353654050 -0.000000000017 -1354.81353654053 -0.000000000032 -1354.81353654 13 1.350133534436e+03 -4.983250082352e+03 1.385362176424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 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 -100.717887 -88.202048 -18.836141 -18.734104 -10.008873 -9.995757 -9.987742 -9.953961 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0.701489 0.734912 0.753086 0.763673 0.806061 0.823405 0.845904 0.875484 0.887539 0.917231 0.936915 0.945206 0.967030 1.020822 1.027238 1.057095 1.085661 1.098698 1.142678 1.196343 1.222420 1.257428 1.334153 1.392669 1.435217 1.704883 5.053766 5.094927 5.103722 5.860351 5.892099 5.894815 7.371556 8.792572 22.230334 22.433385 22.479982 22.540236 22.546780 22.610047 22.672194 22.679950 22.747845 41.415920 41.504578 191.612077 217.694075 137.016880 121.096685 29.116025 29.121399 15.956036 15.956831 15.956601 15.954077 15.954556 15.954659 15.954433 15.953442 15.954559 21.398102 18.399483 20.479054 20.497462 20.497740 17.462845 17.467467 17.474566 2.491699 2.633806 1.819991 2.198152 2.014582 2.049970 1.697518 1.970446 2.029790 1.681625 1.823350 1.548251 1.340845 1.406166 1.329030 1.742397 1.475446 1.646214 1.203589 1.842710 1.586991 1.217889 1.992864 1.437998 1.990387 1.644074 2.127909 1.863400 2.385508 1.186462 1.921388 1.658738 2.136546 2.348137 1.648753 1.417889 2.378838 2.270927 2.519049 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0.57188 -0.29778 -0.02095 0.26870 -0.20657 -0.18572 0.08066 -0.49725 0.39282 -0.25885 0.50796 2.04997 1.68717 -1.25040 -1.14444 0.16967 0.05156 0.37697 0.07069 0.62777 1.51047 -0.10646 0.47699 1.21596 0.47800 0.21955 0.04367 0.26424 -0.31227 0.00370 -1.15420 0.39780 0.81644 1.57351 1.92471 0.48000 -0.20340 -0.48331 0.75448 -1.40150 -2.69997 -0.50882 -1.33347 -0.17362 2.69895 0.09011 0.00449 -0.01495 0.03196 0.00034 -0.08993 -0.03885 -0.04095 -0.25548 -0.06727 0.06677 -0.00641 0.15443 0.01666 -0.00817 0.01612 -0.02785 0.09185 0.00131 -0.00396 -0.00761 -0.05228 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97466 1.01029 1.08963 0.92822 1.78177 1.80346 1.80222 0.22886 0.22714 0.22784 0.65719 0.93362 0.91124 0.55783 0.96538 0.97266 0.74121 1.22709 0.98098 1.00404 1.13715 0.79800 1.79628 1.79390 1.79945 0.21050 0.21107 0.20898 0.67877 0.64487 0.72793 0.51257 0.45490 0.42724 1.13237 0.85931 0.95052 0.89999 1.01847 1.11093 1.29206 0.19597 0.33887 0.44566 1.13290 0.85898 0.97619 1.03362 1.22550 1.13173 0.88412 0.53517 0.49706 0.33034 1.17453 0.81384 0.78520 0.27892 0.92640 0.78678 0.79737 -0.15071 -0.02366 0.16837 1.17432 0.81392 0.75538 0.44180 0.88404 0.92794 0.80514 -0.10995 -0.25739 0.22114 1.17451 0.81404 0.74336 0.76256 0.70620 0.86078 0.98086 0.05965 0.14853 0.23541 1.17432 0.81414 0.72654 0.73347 0.80847 0.94090 0.87105 0.06894 0.26875 0.30205 1.17439 0.81402 0.75404 0.55880 0.92065 0.93206 0.75652 0.07290 0.12356 0.23055 1.17439 0.81402 0.75475 0.55811 0.92065 0.94073 0.74649 0.04949 0.14842 0.22541 1.17438 0.81408 0.75368 0.52233 0.91873 0.92763 0.77172 0.02048 0.08480 0.22318 1.17438 0.81408 0.75317 0.53037 0.92130 0.92543 0.77157 0.01736 0.07409 0.22761 1.17452 0.81398 0.75418 0.63770 0.75481 0.95546 0.81655 -0.04133 -0.00464 0.24391 0.50741 0.23227 0.50535 0.21260 0.50451 0.22307 0.51480 0.24925 0.51098 0.21440 0.51068 0.22779 0.51078 0.22817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O C C C C C C C C C H H H H H H H -0.039889 0.645068 -0.244152 -0.605599 0.442951 0.343668 -0.485904 -0.708625 -0.337485 -0.332461 -0.211005 -0.209365 -0.105146 0.260319 0.282048 0.272426 0.235951 0.274619 0.261530 0.261051 0.00000 -5.11468180e-01 -7.05908949e-01 1.30190117e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3000 -1.7942 3.3091 3.9824 -106.4559 -80.1986 -95.6577 -11.5902 12.5001 4.4126 -12.3519 13.9055 -1.5536 -11.5902 12.5001 4.4126 -10.8258 -13.3956 10.3597 -6.1347 -61.4012 52.3331 -3.3854 -11.9231 8.9899 11.0433 -5695.8140 -533.6859 -194.9692 -281.5970 166.3193 -62.1097 9.6049 -18.3204 -8.0646 -923.3501 -973.2434 -134.8817 62.2061 11.2180 -39.9133 0 -1354.8135365 6.349E-9 9.483E-5 -9.1833017,10.3383698,-1.1550682,-8.6170385,9.2934867,3.280669 C01 [X(C9H7Cl1O2S1)] -0.5114682 -0.7059089 1.3019012 @ 0.000016093 0.000001042 0.000004275 -0.000310770 -0.000188765 0.000212075 -0.000178554 -0.000050836 -0.000042338 0.000060940 0.000076342 -0.000212435 -0.000119290 -0.000052654 -0.000010137 0.000076911 0.000044182 0.000000757 0.000225751 0.000234158 0.000050378 0.000333626 -0.000007890 -0.000017963 -0.000015593 -0.000002854 -0.000000869 -0.000018008 -0.000019555 -0.000002934 0.000058341 0.000004179 0.000002896 0.000050378 -0.000000668 0.000003824 -0.000112594 -0.000007458 -0.000003005 -0.000007824 -0.000037486 -0.000015186 0.000015332 -0.000003015 0.000004340 -0.000059881 0.000004521 0.000018360 -0.000006006 0.000012192 0.000009277 0.000000284 -0.000003265 -0.000003579 -0.000006721 0.000005122 0.000009115 -0.000002416 -0.000007293 -0.000006852 207.61309999999992 AuxInfo=1/0/N:9,10,11,12,8,7,6,13,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.3/rA:20ClS3OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s5;s2s3;s2s5;s6;s6;s9;s10;s1s11s12;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290038 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.61309999999992 0 1 AuxInfo=1/0/N:9,10,11,12,8,7,6,13,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.3/rA:20ClS3OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s5;s2s3;s2s5;s6;s6;s9;s10;s1s11s12;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7513.inp" -scrdir="/scratch/" chk=000290038-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 000290038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000361 0.000097 0.005182 0.001865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.424589e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.9408111494 160 364 160 55 55 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.61309999999992 AuxInfo=1/0/N:9,10,11,12,8,7,6,13,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.3/rA:20ClS3OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s5;s2s3;s2s5;s6;s6;s9;s10;s1s11s12;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.801500 0.000000 6.802485 2.822578 0.000000 9.312420 1.667772 3.623488 0.000000 6.107801 2.743288 1.415788 3.589953 0.000000 4.634080 4.190921 2.423189 4.884083 1.473740 0.000000 8.210807 2.004280 1.449691 2.995592 2.375967 3.706307 0.000000 7.057230 1.877898 2.367822 2.852495 1.366091 2.567353 2.585472 0.000000 4.100104 4.909776 3.739169 5.473540 2.517861 1.421729 4.891766 3.078375 0.000000 4.101777 5.197085 2.771959 5.884792 2.508444 1.421142 4.195035 3.809246 2.450614 0.000000 2.790782 6.308837 4.875719 6.823258 3.809965 2.459209 6.144453 4.482834 1.407927 2.831715 0.000000 2.791409 6.537785 4.178179 7.159872 3.805482 2.460433 5.604681 5.017291 2.832469 1.409866 2.462960 0.000000 1.819241 6.987937 5.028458 7.544393 4.288563 2.814843 6.420033 5.265392 2.426810 2.426133 1.410573 1.408252 0.000000 8.550150 2.524277 2.104136 3.834709 2.923914 4.161793 1.102540 3.081006 5.350377 4.554216 6.564364 5.932544 6.788304 0.000000 8.846411 2.560163 2.097929 3.016634 3.220079 4.465510 1.098519 3.466340 5.680977 4.805227 6.893189 6.189000 7.087474 1.856872 0.000000 7.059391 2.564435 3.408783 3.321694 2.204187 2.975939 3.652190 1.087600 2.969727 4.359545 4.329915 5.385539 5.351381 4.078084 4.511706 0.000000 4.951683 4.617184 4.125947 5.106777 2.749302 2.189513 5.046315 2.791089 1.094554 3.447856 2.160948 3.926829 3.415302 5.528761 5.861559 2.320677 0.000000 4.964579 5.126442 2.392468 5.849096 2.714585 2.176207 3.748504 4.072750 3.439481 1.093183 3.924869 2.173250 3.420490 4.044377 4.228999 4.830596 4.350932 0.000000 2.918993 7.011449 5.859451 7.454571 4.695363 3.453406 7.065394 5.161645 2.179777 3.925085 1.093439 3.449834 2.178592 7.491265 7.830882 4.800931 2.495774 5.018243 0.000000 2.922083 7.371080 4.813910 7.992012 4.687785 3.454171 6.221459 5.965739 3.925828 2.181172 3.450597 1.093409 2.177118 6.492546 6.711713 6.413849 5.020119 2.514411 4.347783 0.000000 C9H7ClO2S 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 0 207.61309999999992 AuxInfo=1/0/N:9,10,11,12,8,7,6,13,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.3/rA:20ClS3OO1C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;s5;s2s3;s2s5;s6;s6;s9;s10;s1s11s12;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.2754379 0.2280238 0.2136262 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= 5050 NPrTT= 25045 LenC2= 4452 LenP2D= 14783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.64D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1354.43137779490 -1353.48311334698 0.948264447914 -1354.35619269336 -0.873079346376 -1354.59657887562 -0.240386182266 -1354.80291589686 -0.206337021240 -1354.75295713270 0.049958764163 -1354.70002982360 0.052927309099 -1354.79982354537 -0.099793721768 -1354.81343346258 -0.013609917215 -1354.81349402094 -0.000060558357 -1354.81349833627 -0.000004315326 -1354.81352979624 -0.000031459972 -1354.81352973726 0.000000058978 -1354.81352966423 0.000000073027 -1354.81352992624 -0.000000262003 -1354.81353005530 -0.000000129061 -1354.81353005935 -0.000000004056 -1354.81353005946 -0.000000000109 -1354.81353005946 -0.000000000002 -1354.81353005949 -0.000000000028 -1354.81353006 20 1.350133509940e+03 -4.983250014355e+03 1.385362163205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046384. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.17D-15 1.59D-09 XBig12= 6.35D+02 1.58D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 1.61D+02 3.42D+00. 60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 1.27D+00 2.00D-01. 60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 1.96D-03 5.49D-03. 53 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 4.51D-07 6.89D-05. 13 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 5.48D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 1.80D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.884 -7.858 122.864 3.518 0.457 68.322 445.696 -57.960 291.976 24.450 -8.645 143.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744S 2018-04-12T19:56:05.000+02:00 -100.71789 -88.20205 -18.83614 -18.73410 -10.00887 -9.99576 -9.98774 -9.95396 -9.94261 -9.94085 -9.93956 -9.93950 -9.93816 -9.19689 -7.79836 -7.02266 -7.00901 -7.00846 -5.81894 -5.81702 -5.81122 -1.01890 -0.88439 -0.83034 -0.78911 -0.74478 -0.72223 -0.71043 -0.67717 -0.60594 -0.58598 -0.57125 -0.53730 -0.50253 -0.46794 -0.45922 -0.44466 -0.43741 -0.41936 -0.40913 -0.38846 -0.38239 -0.37743 -0.35292 -0.35100 -0.34992 -0.33567 -0.32826 -0.30309 -0.28261 -0.25997 -0.25177 -0.22422 -0.21128 -0.18836 -0.10195 -0.06882 -0.06204 -0.02890 -0.02803 -0.00959 0.01126 0.02747 0.07815 0.08268 0.08828 0.10125 0.13029 0.13376 0.14795 0.15771 0.17156 0.18099 0.19605 0.20414 0.22185 0.22394 0.23064 0.25562 0.26466 0.27891 0.28619 0.28833 0.30988 0.31424 0.31492 0.33413 0.33621 0.34935 0.37415 0.37993 0.38108 0.38516 0.39696 0.40338 0.41138 0.42408 0.44913 0.45856 0.48049 0.49695 0.50516 0.51739 0.54723 0.57411 0.59072 0.60757 0.61597 0.64514 0.67492 0.67606 0.68681 0.69407 0.70149 0.73491 0.75308 0.76368 0.80606 0.82340 0.84590 0.87549 0.88755 0.91723 0.93691 0.94521 0.96703 1.02080 1.02724 1.05711 1.08566 1.09868 1.14269 1.19636 1.22242 1.25744 1.33416 1.39268 1.43521 1.70488 5.05377 5.09493 5.10372 5.86035 5.89211 5.89482 7.37156 8.79257 22.23033 22.43338 22.47998 22.54024 22.54678 22.61005 22.67219 22.67995 22.74784 41.41592 41.50458 191.61208 217.69407 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 Cl S O O C C C C C C C C C H H H H H H H -0.039887 0.645046 -0.244149 -0.605601 0.442941 0.343722 -0.485907 -0.708588 -0.337524 -0.332472 -0.210984 -0.209364 -0.105169 0.260323 0.282050 0.272411 0.235943 0.274634 0.261523 0.261052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O O C C C C C C C C C -0.039887 0.645046 -0.244149 -0.605601 0.442941 0.343722 0.056466 -0.436177 -0.101581 -0.057838 0.050540 0.051688 -0.105169 0.00000 -5.12560220e-01 6.58109819e-01 -1.32623468e+00 2.38884238e+02 -7.85801769e+00 1.22863553e+02 3.51812471e+00 4.57269904e-01 6.83220946e+01 -10.5354 -3.5799 -2.9490 -0.0033 -0.0030 -0.0027 27.2654 48.2353 93.4481 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 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