Gaussian 09 GINC-KIMIK2029 CBGUSER 000187904 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.66719999999987 0 1 AuxInfo=1/0/N:17,16,15,13,14,10,9,11,8,12,7,5,4,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClSOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s4s8;s5;s10;s1s6;s7;s8s12;s11s13;s8;s11;s9;s10;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28990.inp" -scrdir="/scratch/" chk=000187904.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 000187904 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 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17 12 4 5 6 7 6 9 7 10 12 13 9 14 16 18 11 19 15 17 14 15 20 21 22 23 24 25 26 27 28 1.7123 1.7484 1.7478 1.3866 1.3939 1.3971 1.3953 1.395 1.3964 1.4074 1.4043 1.4053 1.4054 1.4926 1.0916 1.4037 1.091 1.4076 1.4934 1.3938 1.3929 1.0894 1.0907 1.09 1.0988 1.1012 1.0989 1.1007 1.0983 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 6 2 2 6 2 2 7 3 3 4 3 3 5 9 9 14 4 4 8 5 5 11 10 10 15 1 1 6 7 7 15 8 8 12 11 11 13 8 8 8 23 23 24 11 11 11 26 26 27 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 7 6 9 9 7 10 10 4 12 12 5 13 13 14 16 16 8 18 18 11 19 19 15 17 17 6 14 14 15 20 20 12 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.4778 120.3396 122.0854 117.8239 120.0907 122.5179 117.9459 119.5362 126.5636 113.5685 119.868 126.0155 112.4847 121.4997 119.79 120.0873 120.1181 120.1686 120.1498 119.6816 119.9191 120.2393 119.8416 119.7258 119.9817 120.2881 119.4909 120.2838 120.2253 118.5072 119.6474 121.8455 119.8573 120.4721 119.6706 120.812 119.8389 119.3491 112.4805 110.7477 112.3424 107.065 106.7572 107.1271 110.7599 112.48 112.2459 107.1116 107.1623 106.768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 4 4 7 7 6 6 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 3 3 4 4 3 3 5 5 14 14 16 16 9 9 16 16 9 9 9 14 14 14 5 5 19 19 10 10 17 17 10 10 10 15 15 15 1 1 6 6 7 7 20 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 4 5 5 6 6 7 7 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 6 9 7 10 4 12 5 13 3 12 3 12 8 18 8 18 3 13 3 13 11 19 11 19 1 14 1 14 15 20 15 20 4 18 4 18 12 21 12 21 23 24 25 23 24 25 15 17 15 17 13 22 13 22 26 27 28 26 27 28 8 21 8 21 11 22 11 22 0.0996 -179.9116 -0.0942 179.9125 -0.0348 179.963 0.0417 -179.9583 -0.0483 179.954 179.9633 -0.0345 179.9685 -0.0789 -0.0426 179.91 0.0356 -179.9645 -179.9712 0.0288 -179.9668 0.0768 0.0397 -179.9168 0.0364 -179.9654 -179.9656 0.0326 179.973 -0.0199 -0.0269 179.9802 0.1213 -179.8315 179.3429 -0.61 -0.1229 179.8421 -179.3441 0.6208 153.4278 -86.8116 32.9351 -27.3532 92.4073 -147.8459 -0.1085 -179.3557 179.8481 0.6009 0.1111 -179.8624 179.356 -0.6175 84.6636 -155.5084 -35.0716 -94.5793 25.2487 145.6855 -179.9556 0.0792 0.0463 -179.9189 -0.0434 179.9302 179.9494 -0.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7650 LenP2D= 24527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.36D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00854 0.00863 0.01398 0.01544 0.01552 0.01870 0.01900 0.01965 0.01990 0.02019 0.02025 0.02064 0.02067 0.02072 0.02075 0.02082 0.02096 0.02105 0.02105 0.02110 0.02121 0.07180 0.07196 0.07260 0.07273 0.14574 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16026 0.16070 0.16680 0.22533 0.23510 0.23669 0.23731 0.24663 0.24995 0.24997 0.25000 0.25030 0.25078 0.26568 0.27445 0.30300 0.32488 0.33126 0.33473 0.33567 0.33630 0.33805 0.33818 0.33849 0.33887 0.34644 0.34713 0.34739 0.34811 0.34919 0.39654 0.41513 0.41580 0.41856 0.44211 0.44754 0.45191 0.45418 0.45662 0.45737 0.46427 0.46532 0.47558 0.50203 RFO step: Lambda=-6.31179543D-06. 1 2 3 0.00154387 0.00000161 0.00000000 0.00000102 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42692 3.46978 3.46878 2.65891 2.68083 2.67504 2.66648 2.66877 2.66737 2.67156 2.65999 2.67644 2.67504 2.86930 2.07185 2.67863 2.07308 2.67947 2.87018 2.65769 2.66416 2.06729 2.06796 2.07045 2.08572 2.09221 2.08663 2.09260 2.08613 2.08707 1.74941 2.14094 2.14550 2.04036 2.09732 2.14851 2.05274 2.08193 2.19349 2.02702 2.06268 2.18852 1.99896 2.09571 2.06439 2.11044 2.10819 2.11984 2.07841 2.08494 2.12151 2.07834 2.08334 2.06072 2.10553 2.11678 2.08052 2.07696 2.12569 2.09727 2.06034 2.12556 2.09643 2.10472 2.08203 2.10922 2.09004 2.08393 1.94385 1.93873 1.94501 1.87432 1.88536 1.87333 1.93983 1.94241 1.94779 1.87337 1.87236 1.88467 0.00151 -3.13626 -0.00164 3.13633 -0.00271 3.13621 0.00255 -3.13580 0.00040 -3.13846 3.13805 -0.00082 -3.14054 0.00012 0.00477 -3.13775 -0.00010 3.13808 -3.13801 0.00017 3.14097 -0.00029 -0.00410 3.13782 -0.00216 -3.13894 3.13697 0.00018 3.13927 0.00247 0.00073 -3.13606 -0.00785 3.13467 3.11439 -0.02627 0.00710 -3.13462 -3.11517 0.02629 2.68048 -1.51425 0.57373 -0.48095 1.60751 -2.58769 0.00692 -3.11618 -3.13500 0.02508 -0.00596 3.13425 3.11702 -0.02596 1.47689 -2.71926 -0.61247 -1.64562 0.44142 2.54821 -3.14021 0.00151 -0.00342 3.13831 0.00224 -3.13797 3.13886 -0.00135 0.00052 -0.00031 -0.00029 -0.00103 -0.00036 -0.00001 -0.00017 -0.00035 -0.00011 0.00008 0.00033 -0.00013 0.00028 -0.00014 -0.00007 -0.00006 -0.00010 0.00003 -0.00014 -0.00028 -0.00016 -0.00003 -0.00016 -0.00005 -0.00006 -0.00001 -0.00006 -0.00002 -0.00007 -0.00005 0.00009 -0.00010 -0.00031 -0.00002 0.00033 -0.00021 -0.00004 0.00026 0.00032 0.00012 -0.00044 0.00021 -0.00014 -0.00007 0.00003 -0.00006 0.00004 -0.00009 0.00010 -0.00001 -0.00019 0.00015 0.00004 0.00009 -0.00007 -0.00002 -0.00020 -0.00018 0.00038 -0.00011 0.00012 -0.00001 -0.00020 0.00011 0.00009 0.00003 0.00001 -0.00004 0.00008 -0.00001 0.00010 -0.00004 -0.00011 -0.00004 -0.00001 0.00010 0.00008 -0.00004 -0.00003 -0.00011 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00257 0.00167 0.00166 -0.00049 -0.00014 -0.00030 -0.00028 -0.00045 -0.00037 -0.00032 0.00006 0.00004 -0.00006 0.00005 -0.00009 0.00005 -0.00010 -0.00032 0.00005 -0.00051 -0.00007 -0.00007 -0.00014 -0.00006 -0.00016 -0.00020 -0.00016 -0.00019 -0.00014 -0.00018 -0.00053 -0.00035 -0.00021 -0.00041 0.00062 -0.00019 -0.00030 0.00049 0.00066 0.00074 -0.00140 0.00062 -0.00013 -0.00049 -0.00016 0.00014 0.00002 0.00009 -0.00011 0.00002 -0.00011 0.00009 0.00001 -0.00012 0.00004 0.00007 -0.00060 -0.00100 0.00160 0.00022 -0.00007 -0.00015 -0.00076 0.00050 0.00026 0.00001 0.00011 -0.00012 -0.00011 -0.00041 -0.00013 0.00021 0.00027 0.00021 -0.00035 0.00001 -0.00019 0.00014 0.00018 0.00024 0.00013 -0.00006 -0.00013 0.00005 -0.00032 -0.00015 0.00032 0.00019 0.00007 -0.00011 0.00026 0.00008 0.00009 0.00030 -0.00009 0.00012 -0.00007 0.00008 -0.00026 -0.00011 -0.00008 -0.00027 0.00009 -0.00009 -0.00017 -0.00031 0.00000 -0.00014 0.00029 0.00019 0.00016 0.00006 0.00016 -0.00005 0.00011 -0.00010 -0.00022 0.00005 -0.00017 0.00010 -0.00009 -0.00017 -0.00027 -0.00015 -0.00023 -0.00033 -0.00012 -0.00007 0.00006 0.00012 0.00017 -0.00005 0.00012 -0.00011 -0.00004 -0.00008 0.00010 0.00002 -0.00002 0.00016 0.00008 -0.00019 0.00021 -0.00006 -0.00019 0.00003 -0.00009 0.00014 0.00060 -0.00164 -0.00155 -0.00206 -0.00072 0.00026 -0.00018 -0.00043 0.00000 0.00035 0.00074 -0.00028 0.00082 -0.00038 -0.00013 -0.00014 -0.00022 0.00036 -0.00038 -0.00029 -0.00028 0.00000 -0.00038 -0.00008 -0.00005 0.00013 -0.00004 0.00009 -0.00011 0.00001 0.00086 -0.00039 -0.00108 0.00008 0.00101 -0.00068 -0.00007 0.00075 0.00088 0.00020 -0.00108 0.00041 -0.00044 0.00002 0.00022 -0.00037 0.00016 -0.00047 0.00060 -0.00013 -0.00085 0.00074 0.00011 0.00043 -0.00034 -0.00008 -0.00053 -0.00019 0.00072 -0.00059 0.00068 -0.00009 -0.00040 0.00021 0.00019 0.00025 0.00000 -0.00025 0.00050 0.00027 0.00070 -0.00036 -0.00088 -0.00032 0.00020 0.00051 0.00057 -0.00028 -0.00023 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-0.00038 0.00049 -0.00011 -0.00096 0.00084 0.00012 0.00031 -0.00029 -0.00001 -0.00114 -0.00119 0.00233 -0.00037 0.00061 -0.00024 -0.00116 0.00070 0.00046 0.00025 0.00011 -0.00037 0.00039 -0.00014 0.00057 -0.00015 -0.00062 -0.00012 -0.00015 0.00052 0.00038 -0.00013 -0.00004 -0.00062 0.00129 0.00121 -0.00124 -0.00122 -0.00166 -0.00167 0.00171 0.00161 -0.00005 -0.00004 0.00002 0.00003 -0.00003 -0.00028 -0.00010 -0.00035 -0.00005 0.00006 -0.00006 0.00005 0.00009 0.00030 0.00010 0.00032 0.00005 0.00006 0.00005 0.00005 -0.00009 -0.00027 -0.00019 -0.00037 0.00009 0.00034 0.00054 0.00079 -0.00001 -0.00043 -0.00046 -0.00088 -0.00160 -0.00162 -0.00148 -0.00113 -0.00116 -0.00101 -0.00010 -0.00045 -0.00031 -0.00067 -0.00006 0.00062 0.00030 0.00097 0.00021 0.00028 0.00011 -0.00016 -0.00009 -0.00026 -0.00006 0.00036 -0.00006 0.00035 0.00020 -0.00047 0.00039 -0.00029 3.43010 3.46981 3.46889 2.65637 2.67997 2.67500 2.66602 2.66790 2.66700 2.67158 2.66078 2.67619 2.67580 2.86897 2.07163 2.67854 2.07276 2.67951 2.86985 2.65690 2.66382 2.06722 2.06745 2.07032 2.08551 2.09214 2.08643 2.09250 2.08588 2.08690 1.74973 2.14020 2.14421 2.04002 2.09895 2.14764 2.05238 2.08317 2.19503 2.02795 2.06020 2.18955 1.99839 2.09524 2.06445 2.11020 2.10837 2.11945 2.07890 2.08483 2.12055 2.07918 2.08346 2.06103 2.10524 2.11677 2.07939 2.07577 2.12802 2.09689 2.06095 2.12533 2.09527 2.10542 2.08249 2.10947 2.09015 2.08356 1.94424 1.93860 1.94558 1.87417 1.88474 1.87321 1.93968 1.94293 1.94817 1.87323 1.87232 1.88405 0.00280 -3.13504 -0.00288 3.13510 -0.00436 3.13454 0.00426 -3.13419 0.00035 -3.13851 3.13807 -0.00079 -3.14057 -0.00015 0.00466 -3.13810 -0.00015 3.13814 -3.13808 0.00022 3.14106 0.00001 -0.00400 3.13814 -0.00211 -3.13889 3.13701 0.00023 3.13918 0.00220 0.00054 -3.13644 -0.00776 3.13501 3.11494 -0.02548 0.00709 -3.13505 -3.11563 0.02542 2.67888 -1.51587 0.57226 -0.48209 1.60635 -2.58871 0.00683 -3.11663 -3.13531 0.02441 -0.00602 3.13487 3.11732 -0.02498 1.47709 -2.71898 -0.61236 -1.64578 0.44133 2.54795 -3.14027 0.00187 -0.00348 3.13866 0.00244 -3.13844 3.13925 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001032 0.000152 0.007271 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.332649e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17 12 4 5 6 7 6 9 7 10 12 13 9 14 16 18 11 19 15 17 14 15 20 21 22 23 24 25 26 27 28 1.8135 1.8361 1.8356 1.407 1.4186 1.4156 1.411 1.4123 1.4115 1.4137 1.4076 1.4163 1.4156 1.5184 1.0964 1.4175 1.097 1.4179 1.5188 1.4064 1.4098 1.094 1.0943 1.0956 1.1037 1.1072 1.1042 1.1074 1.1039 1.1044 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 6 2 2 6 2 2 7 3 3 4 3 3 5 9 9 14 4 4 8 5 5 11 10 10 15 1 1 6 7 7 15 8 8 12 11 11 13 8 8 8 23 23 24 11 11 11 26 26 27 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 7 6 9 9 7 10 10 4 12 12 5 13 13 14 16 16 8 18 18 11 19 19 15 17 17 6 14 14 15 20 20 12 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.2337 122.6669 122.9284 116.9038 120.1675 123.1004 117.6135 119.2857 125.6776 116.1395 118.1827 125.3927 114.5319 120.0751 118.281 120.9191 120.7905 121.4578 119.084 119.4583 121.5535 119.0801 119.3664 118.0708 120.6382 121.2824 119.2052 119.0012 121.793 120.1646 118.0489 121.7859 120.1165 120.5918 119.2917 120.8492 119.7505 119.4002 111.3745 111.0811 111.4409 107.3904 108.0229 107.3336 111.1442 111.2919 111.6002 107.336 107.2781 107.9839 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 4 4 7 7 6 6 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 3 3 4 4 3 3 5 5 14 14 16 16 9 9 16 16 9 9 9 14 14 14 5 5 19 19 10 10 17 17 10 10 10 15 15 15 1 1 6 6 7 7 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 4 4 5 5 6 6 7 7 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 6 9 7 10 4 12 5 13 3 12 3 12 8 18 8 18 3 13 3 13 11 19 11 19 1 14 1 14 15 20 15 20 4 18 4 18 12 21 12 21 23 24 25 23 24 25 15 17 15 17 13 22 13 22 26 27 28 26 27 28 8 21 8 21 11 22 11 0.0864 -179.6943 -0.0941 179.6982 -0.1551 179.6915 0.1459 -179.6682 0.023 -179.8208 179.7968 -0.0469 -179.9398 0.0071 0.2731 -179.78 -0.0059 179.7987 -179.7949 0.0097 179.9645 -0.0166 -0.235 179.7839 -0.1238 -179.8482 179.7349 0.0105 179.8669 0.1417 0.042 -179.6832 -0.4497 179.6035 178.4417 -1.5051 0.4069 -179.6006 -178.486 1.5065 153.58 -86.76 32.8725 -27.5565 92.1035 -148.264 0.3967 -178.544 -179.6222 1.4371 -0.3414 179.5793 178.5922 -1.4871 84.6193 -155.8023 -35.092 -94.2871 25.2913 146.0016 -179.9207 0.0867 -0.1958 179.8116 0.1286 -179.7923 179.8433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.66719999999987 AuxInfo=1/0/N:17,16,15,13,14,10,9,11,8,12,7,5,4,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClSOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s4s8;s5;s10;s1s6;s7;s8s12;s11s13;s8;s11;s9;s10;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449452 0.000000 2.813327 3.173203 0.000000 3.997453 1.748436 2.486469 0.000000 5.248665 1.747829 2.485167 2.726258 0.000000 2.699126 2.757506 1.386617 1.397065 2.915442 0.000000 4.189332 2.760888 1.393938 2.924102 1.395037 2.412144 0.000000 4.002542 4.017114 4.182485 2.427485 5.145199 2.802018 5.107192 0.000000 4.509761 2.698412 3.732174 1.395334 4.044821 2.419393 4.316000 1.405303 0.000000 6.539984 2.700455 3.730258 4.046755 1.396409 4.308058 2.411794 6.473889 5.289280 0.000000 6.923280 4.015252 4.172158 5.141105 2.423994 5.090783 2.784268 7.544341 6.468563 1.403717 0.000000 1.712264 4.057191 2.337540 2.427126 4.313329 1.407400 3.640895 2.422514 2.797565 5.700029 6.401592 0.000000 4.749738 4.068182 2.326469 4.315557 2.442431 3.625715 1.404323 6.405588 5.700756 2.817234 2.435202 4.653390 0.000000 2.698463 4.552545 3.636112 2.804813 5.250159 2.428704 4.832360 1.405446 2.431600 6.642898 7.511472 1.393840 5.961504 0.000000 6.141102 4.545559 3.616838 5.238376 2.798218 4.806774 2.404040 7.504030 6.630079 2.431336 1.407640 5.952871 1.392891 7.209109 0.000000 5.206878 5.202186 5.674349 3.793229 6.513973 4.294535 6.578534 1.492574 2.511117 7.792569 8.933525 3.789742 7.892291 2.511627 8.966038 0.000000 8.403222 5.202845 5.664682 6.512263 3.790986 6.563795 4.277596 8.935505 7.789864 2.509127 1.493377 7.889113 3.800087 8.974835 2.516356 10.285403 0.000000 5.601318 2.824659 4.637498 2.160657 4.447383 3.409531 5.001424 2.164615 1.091560 5.525064 6.819273 3.889110 6.405700 3.419299 7.183488 2.715866 8.025994 0.000000 7.410678 2.829623 4.637037 4.452122 2.162139 4.996725 3.403743 6.826326 5.527975 1.091032 2.164470 6.404046 3.908251 7.196993 3.420154 8.030194 2.715206 5.549242 0.000000 4.331510 4.922453 2.499692 4.850250 3.421061 3.886309 2.161578 6.677509 6.180835 3.906359 3.432883 4.632174 1.089392 6.011279 2.174437 8.167576 4.688986 7.002581 4.997389 0.000000 2.847170 5.643274 4.490979 3.895542 6.294167 3.415201 5.771944 2.172517 3.423839 7.690171 8.501927 2.153530 6.804724 1.090750 8.105091 2.730215 9.978520 4.324959 8.274178 6.724143 0.000000 6.777749 5.635512 4.474657 6.283424 3.888254 5.748603 3.393689 8.496403 7.678336 3.418580 2.167150 6.800905 2.148642 8.107990 1.090039 9.971627 2.725013 8.260966 4.319765 2.502070 8.950766 0.000000 5.219123 6.083253 6.160278 4.564985 7.278164 4.827374 7.194222 2.165485 3.401109 8.597457 9.673334 4.052054 8.443758 2.677654 9.594327 1.098795 11.063618 3.725528 8.905419 8.605990 2.478394 10.561143 0.000000 5.657824 5.601006 6.145343 4.270354 6.933512 4.790200 7.026213 2.145894 3.015486 8.184984 9.335648 4.295694 8.333722 3.056262 9.389994 1.101176 10.666709 3.106020 8.391032 8.613767 3.189333 10.394549 1.769204 0.000000 6.056422 5.219866 6.199840 4.066306 6.695421 4.822119 6.950309 2.163895 2.697107 7.885684 9.108991 4.546085 8.310262 3.382962 9.284808 1.098923 10.390968 2.503053 7.993148 8.690586 3.710394 10.323833 1.763876 1.770015 0.000000 8.853343 5.583136 6.137040 6.919628 4.257360 7.006848 4.773888 9.325793 8.167358 2.997877 2.146423 8.327803 4.316560 9.392352 3.076160 10.652480 1.100746 8.367526 3.078272 5.174428 10.396656 3.210770 11.480760 10.929613 10.787111 0.000000 8.775313 6.089753 6.147570 7.279376 4.566039 7.178766 4.808354 9.678307 8.598883 3.404607 2.165823 8.441149 4.052669 9.603950 2.675354 11.067764 1.098322 8.907365 3.733781 4.768307 10.567687 2.459919 11.787899 11.494435 11.206417 1.769010 0.000000 8.974388 5.231744 6.190303 6.701587 4.069499 6.939758 4.805874 9.118118 7.892554 2.702762 2.163284 8.307241 4.551748 9.297172 3.378497 10.399346 1.098744 8.001067 2.518679 5.504378 10.333978 3.692209 11.205190 10.816202 10.388759 1.769927 1.763477 0.000000 0.7729455 0.2425556 0.1850484 -9.96111 -9.95000 -9.94583 -9.92290 -9.91760 -9.91386 -9.91283 -9.91156 -9.90926 -9.90551 -9.89508 -9.89215 -9.18798 -7.71522 -7.01355 -6.99993 -6.99886 -5.73821 -5.73244 -5.72400 -1.01841 -0.83556 -0.81553 -0.79361 -0.75858 -0.72822 -0.70114 -0.68653 -0.65139 -0.65018 -0.61410 -0.57950 -0.56953 -0.54476 -0.52162 -0.50817 -0.46829 -0.44041 -0.42952 -0.42643 -0.41601 -0.40712 -0.39929 -0.39673 -0.38451 -0.37868 -0.36497 -0.34882 -0.34854 -0.34438 -0.33831 -0.33328 -0.32400 -0.32330 -0.31393 -0.30943 -0.29345 -0.27053 -0.26649 -0.23965 -0.22982 -0.20456 -0.16836 -0.05437 -0.04579 -0.04379 -0.01195 0.00043 0.02028 0.05417 0.08557 0.09022 0.09626 0.10384 0.10646 0.11150 0.12658 0.14181 0.14767 0.15353 0.15772 0.15954 0.16146 0.16752 0.17590 0.17752 0.19334 0.20559 0.20728 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0.000000 6.176506 5.306690 6.293967 4.119289 6.834988 4.897366 7.082182 2.179542 2.730581 8.045492 9.293224 4.588245 8.450089 3.415496 9.451094 1.104197 10.594231 2.535795 8.139910 8.816167 3.752130 10.491132 1.786498 1.781430 0.000000 9.079595 5.704133 6.249368 7.078830 4.327045 7.158490 4.860472 9.524601 8.343294 3.048088 2.178641 8.494777 4.376192 9.576798 3.125504 10.871431 1.107358 8.526867 3.127558 5.240190 10.579419 3.267277 11.693378 11.148262 10.989684 0.000000 8.985401 6.212169 6.252104 7.429295 4.624554 7.320115 4.882541 9.869458 8.764719 3.437196 2.177890 8.600950 4.101384 9.779867 2.706770 11.282071 1.103933 9.056431 3.768355 4.822974 10.739840 2.495652 11.995216 11.707259 11.405999 1.781411 0.000000 9.191289 5.329277 6.289870 6.847405 4.125630 7.079321 4.881736 9.301913 8.054532 2.739180 2.182122 8.458927 4.599148 9.466067 3.416225 10.605055 1.104431 8.145279 2.548752 5.558340 10.501328 3.738182 11.405620 11.020657 10.579508 1.781150 1.786421 0.000000 0.7374477 0.2316688 0.1766839 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7596 LenP2D= 24231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.71D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1472.08219922960 -1472.12728897215 -0.045089742550 -1472.33552609402 -0.208237121867 -1472.32210901560 0.013417078419 -1472.42654083118 -0.104431815581 -1472.42867443532 -0.002133604142 -1472.42915368101 -0.000479245688 -1472.42926618360 -0.000112502586 -1472.42927021931 -0.000004035715 -1472.42937836329 -0.000108143981 -1472.42937838023 -0.000000016931 -1472.42937839340 -0.000000013179 -1472.42937875395 -0.000000360543 -1472.42937877061 -0.000000016666 -1472.42937877109 -0.000000000479 -1472.42937877117 -0.000000000075 -1472.42937877118 -0.000000000015 -1472.42937877121 -0.000000000025 -1472.42937877 18 1.468097546675e+03 -6.183008509261e+03 1.885184255042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59447474e-01 6.77836911e-01 4.80349057e-02 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 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001537440 -0.047701920 0.000100489 0.002282938 0.052008566 -0.000176380 -0.000856806 -0.001619893 -0.000151472 -0.011203521 -0.012051824 0.000623347 0.009965114 -0.012807660 0.000564210 -0.013502339 -0.012151735 -0.000043498 0.012664896 -0.018764152 0.000038872 -0.002254804 0.000866444 -0.001797789 -0.005940854 0.000959018 -0.000318764 0.004719962 -0.001364010 -0.000248946 0.004968090 0.000307478 -0.001782309 -0.001648669 0.037115526 0.000454986 -0.002181489 0.002875284 0.000510594 -0.006001280 0.000607726 -0.000273087 0.007266821 -0.003676177 -0.000134675 -0.011923323 0.005761501 0.000391339 0.011718595 0.004651586 0.000181535 0.000374242 0.002689635 -0.000319838 0.000103282 0.003276478 -0.000303049 -0.002563480 -0.001783681 -0.000091974 -0.002081385 -0.001129984 -0.000304958 0.003637056 -0.001509720 -0.000305504 -0.001783313 -0.003168687 -0.000846039 -0.002244461 0.001453909 0.003663844 0.001183793 0.003530459 -0.001169338 0.002563051 0.001374195 0.003916268 0.001570245 -0.003637314 -0.000799720 -0.000369802 0.003888950 -0.001378143 0.052008566 0.010031901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.44530639961 -1472.44536224073 -0.000055841118 -1472.44534846617 0.000013774554 -1472.44537878018 -0.000030314010 -1472.44537966943 -0.000000889245 -1472.44537972801 -0.000000058576 -1472.44537975129 -0.000000023288 -1472.44537975183 -0.000000000534 -1472.44537975201 -0.000000000186 -1472.44537975201 0.000000000002 -1472.44537975 10 1.467004539376e+03 -6.125053768604e+03 1.856887499200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703688 -88.115139 -18.819281 -9.990804 -9.981408 -9.971636 -9.959374 -9.954097 -9.931363 -9.924820 -9.920855 -9.919876 -9.918133 -9.915157 -9.912335 -9.902319 -9.898756 -9.182566 -7.716574 -7.008686 -6.994592 -6.993872 -5.739845 -5.734989 -5.725347 -1.003293 -0.819439 -0.801018 -0.776652 -0.745667 -0.724650 -0.696718 -0.684729 -0.648870 -0.647056 -0.616666 -0.574627 -0.566106 -0.545913 -0.516785 -0.509573 -0.462370 -0.437098 -0.428945 -0.421401 -0.406705 -0.401648 -0.398550 -0.391903 -0.382797 -0.377111 -0.365490 -0.351604 -0.347314 -0.343541 -0.338734 -0.330165 -0.326076 -0.314290 -0.313951 -0.301264 -0.293338 -0.268223 -0.264648 -0.240193 -0.232384 -0.207916 -0.175445 -0.058569 -0.051042 -0.047495 -0.034133 -0.020511 -0.008734 0.019935 0.076252 0.078871 0.092333 0.096059 0.098691 0.104669 0.116247 0.138090 0.141439 0.147583 0.153290 0.155480 0.156903 0.163651 0.170497 0.171750 0.189117 0.195435 0.202695 0.214777 0.238209 0.240771 0.241570 0.255555 0.259933 0.261210 0.270745 0.274562 0.291949 0.295740 0.307800 0.311917 0.330055 0.330859 0.337718 0.342146 0.349841 0.351241 0.362269 0.364975 0.374808 0.382016 0.384918 0.389491 0.394801 0.401758 0.403043 0.408632 0.411305 0.425128 0.429341 0.434174 0.443006 0.455808 0.462630 0.472736 0.480791 0.504295 0.515688 0.537415 0.551099 0.562269 0.597182 0.602998 0.611056 0.617216 0.632908 0.635733 0.656578 0.671015 0.689306 0.693114 0.714480 0.741186 0.769444 0.782809 0.785454 0.828674 0.865869 0.883571 0.885893 0.903908 0.911752 0.940565 0.958504 0.965944 0.976178 0.994388 1.000169 1.024025 1.047586 1.051661 1.066236 1.075890 1.080773 1.085749 1.105353 1.129070 1.182536 1.190479 1.254038 1.262576 1.271211 1.284859 1.328089 1.407412 1.467235 1.762220 5.103740 5.144987 5.276858 5.878383 5.912410 5.916767 7.517488 8.847905 22.258432 22.288143 22.515296 22.536065 22.564108 22.580531 22.611840 22.624580 22.647576 22.675000 22.682214 22.693784 22.777383 22.786196 41.543360 191.792702 217.752770 137.016881 121.095833 29.115159 15.955302 15.955810 15.955022 15.954267 15.954072 15.956417 15.956561 15.953972 15.954026 15.954102 15.954083 15.955187 15.956062 15.956129 21.398330 18.392301 20.478808 20.497729 20.498281 17.451785 17.459658 17.473493 2.543729 1.809147 1.636536 2.256011 1.853710 1.735369 1.619762 1.958293 1.601983 1.844576 1.708106 1.659423 1.564152 1.741412 1.548255 1.612090 1.355851 1.340948 1.305532 1.637279 1.289475 1.687550 1.436568 1.490643 0.949316 0.995368 1.311532 1.188016 1.627749 1.124783 1.509876 1.945792 1.523624 1.626664 1.506481 1.624149 1.971630 1.468136 2.451465 1.274977 1.421821 1.608808 1.886414 1.483425 1.556634 1.447260 2.523112 1.756368 2.229879 2.598376 2.178920 1.733101 1.183551 1.546759 1.545148 1.256827 1.568088 1.341226 1.620492 1.314292 1.201074 1.161862 1.272303 1.237784 1.090526 1.154294 1.476938 1.838652 1.038474 1.316477 1.425671 1.132288 1.441949 1.262807 1.214399 1.324805 1.320295 1.296263 1.381228 1.385415 1.819986 1.743337 1.474698 1.807851 1.487157 1.433244 1.720522 1.578931 2.198674 1.878529 2.072429 1.884009 2.112014 2.037283 1.876598 2.461001 1.817081 1.798926 1.978472 2.267617 1.683755 1.583566 2.262883 2.126266 2.163808 1.779030 1.621302 2.192883 2.102758 2.648937 1.791481 2.892403 2.785279 2.821812 3.021313 2.987233 2.534134 2.599606 2.496771 2.670867 3.044458 2.542789 2.232699 2.239256 2.627933 2.365498 2.412334 2.791717 2.682204 2.791567 3.123331 2.730469 2.875922 2.839273 2.957764 2.992185 2.900544 2.900096 2.944048 3.044291 2.821367 2.798353 3.078621 2.618988 2.722032 2.714548 2.945539 3.000161 2.705701 3.186299 2.643362 2.707173 2.811429 2.894435 2.978298 3.102433 3.212333 5.449129 13.837624 13.880183 13.873647 16.517760 16.578002 16.517452 29.838815 34.876077 57.407404 57.408002 57.410396 57.413348 57.409156 57.407113 57.399695 57.394887 57.385152 57.393746 57.397386 57.397987 57.383934 57.387093 105.842409 495.381961 561.968422 1.467004539376D+03 PT875.600S 2017-10-26T09:56:34.000+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 22 23 24 25 26 27 28 Cl S O C C C C C C C C C C C C C C H H H H H H H H H H H 0.027644 0.302301 -0.262001 -0.301841 -0.339432 0.595575 0.467429 0.529446 -0.498470 -0.458093 0.489678 -0.361811 -0.370595 -0.437797 -0.405322 -0.823889 -0.823459 0.252800 0.251852 0.270518 0.261301 0.242838 0.229428 0.239803 0.228239 0.238204 0.228072 0.227583 0.00000 -9.97164 -9.95937 -9.95410 -9.93136 -9.92482 -9.92085 -9.91988 -9.91813 -9.91516 -9.91234 -9.90232 -9.89876 -9.18257 -7.71657 -7.00869 -6.99459 -6.99387 -5.73985 -5.73499 -5.72535 -1.00329 -0.81944 -0.80102 -0.77665 -0.74567 -0.72465 -0.69672 -0.68473 -0.64887 -0.64706 -0.61667 -0.57463 -0.56611 -0.54591 -0.51679 -0.50957 -0.46237 -0.43710 -0.42894 -0.42140 -0.40670 -0.40165 -0.39855 -0.39190 -0.38280 -0.37711 -0.36549 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-0.16077 0.03772 0.00618 0.09204 -0.01204 -0.01577 -0.05144 0.00241 -0.00372 0.00120 -0.04595 -0.00814 -0.03223 -0.04266 0.00401 0.00231 -0.00669 0.03630 -0.07281 0.08385 0.08314 -0.03596 -0.01500 -0.00096 0.00156 0.00084 0.00864 -0.00920 -0.00171 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97478 1.00987 1.09169 0.92361 1.80384 1.78108 1.80246 0.22703 0.22906 0.22782 0.93956 0.64699 0.91440 0.95878 0.55364 0.97528 0.74106 1.22731 0.97853 1.00622 1.08759 0.86517 1.78822 1.79526 1.81161 0.21196 0.21136 0.20900 0.57574 0.66020 0.86630 0.26878 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0.81409 0.75175 0.54692 0.92380 0.91988 0.77045 0.15996 0.07869 0.25207 1.17419 0.81433 0.72342 0.73278 0.88037 0.92428 0.92881 0.16533 0.22937 0.23179 1.17419 0.81433 0.72332 0.73161 0.87588 0.92926 0.92700 0.15761 0.24055 0.23264 0.51358 0.23957 0.51391 0.24244 0.51043 0.22408 0.51131 0.22689 0.51531 0.24553 0.50996 0.26149 0.50655 0.25318 0.50957 0.26274 0.50677 0.25501 0.51009 0.26363 0.50969 0.26317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O C C C C C C C C C C C C C C H H H H H H H H H H H -0.027753 0.227545 -0.274838 -0.263478 -0.288070 0.578446 0.460764 0.489792 -0.472820 -0.441852 0.462780 -0.304001 -0.365034 -0.423507 -0.392001 -0.804670 -0.806404 0.246850 0.243653 0.265485 0.261805 0.239166 0.228550 0.240275 0.227686 0.238214 0.226275 0.227141 0.00000 1.87179880e-01 8.12247869e-01 4.25042601e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4758 2.0645 0.1080 2.1214 -86.0356 -111.3513 -118.4148 -5.5057 0.0166 0.0908 19.2316 -6.0841 -13.1476 -5.5057 0.0166 0.0908 40.2973 22.8410 3.3503 25.5691 23.1847 2.6658 10.5844 3.1739 -0.8251 -0.2514 -5285.6334 -1751.5709 -144.2162 -169.2679 2.3176 -183.8555 -3.1237 0.3213 4.7023 -1214.9432 -1072.8376 -339.5074 8.3217 -1.1995 -40.7559 0 -1472.4453798 9.099E-9 3.337E-4 14.2982573,-4.5233528,-9.7749045,-4.0933374,0.0123665,0.0675171 C01 [X(C14H11Cl1O1S1)] 0.1871799 0.8122479 0.0425043 @ 0.000028141 -0.000518177 -0.000001366 -0.000023475 -0.000527855 0.000016377 -0.000538166 0.000457690 0.000063814 -0.000576784 0.000126806 -0.000010042 0.000239618 -0.000325651 0.000003067 0.001747771 -0.000728973 -0.000015027 -0.000792083 0.000683873 -0.000033917 0.000093381 0.000323713 0.000073656 0.000147335 0.000170580 -0.000035323 -0.000076220 0.000373424 -0.000022717 -0.000035618 -0.000004566 0.000070501 -0.000434825 0.001244920 -0.000021707 0.000281152 -0.000324895 -0.000019459 -0.000111540 -0.000777165 -0.000017936 -0.000097954 -0.000034855 -0.000044962 0.000250974 -0.000072324 -0.000068745 -0.000214763 -0.000092028 -0.000048630 -0.000046079 -0.000072330 0.000026502 0.000035896 -0.000113344 0.000024414 0.000067747 0.000015128 0.000007619 0.000130362 0.000084844 0.000026444 -0.000051712 0.000009763 0.000028139 -0.000003760 0.000108122 0.000000248 -0.000014866 -0.000005886 -0.000016283 -0.000091453 -0.000045267 0.000025412 0.000002878 -0.000009703 -0.000025229 0.000010905 0.000113660 0.000008852 0.000073137 -0.000059503 0.000006300 251.66719999999987 AuxInfo=1/0/N:17,16,15,13,14,10,9,11,8,12,7,5,4,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClSOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s4s8;s5;s10;s1s6;s7;s8s12;s11s13;s8;s11;s9;s10;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000187904 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.66719999999987 0 1 AuxInfo=1/0/N:17,16,15,13,14,10,9,11,8,12,7,5,4,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClSOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s4s8;s5;s10;s1s6;s7;s8s12;s11s13;s8;s11;s9;s10;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29394.inp" -scrdir="/scratch/" chk=000187904-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 000187904 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 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001773 0.000339 0.134803 0.029594 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.411032e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1328.7163123412 208 476 208 68 68 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.66719999999987 AuxInfo=1/0/N:17,16,15,13,14,10,9,11,8,12,7,5,4,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClSOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s4s8;s5;s10;s1s6;s7;s8s12;s11s13;s8;s11;s9;s10;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648585 0.000000 2.935929 3.258710 0.000000 4.100795 1.836129 2.511348 0.000000 5.408341 1.835602 2.515495 2.817517 0.000000 2.790896 2.863735 1.407034 1.415571 2.996218 0.000000 4.330784 2.862742 1.418633 2.998673 1.412255 2.479322 0.000000 4.107848 4.121110 4.264744 2.466345 5.276379 2.861587 5.228627 0.000000 4.605866 2.776166 3.775956 1.411041 4.151695 2.449983 4.406529 1.416310 0.000000 6.709430 2.786336 3.775235 4.156846 1.411514 4.403349 2.436607 6.622747 5.418365 0.000000 7.121927 4.130180 4.258267 5.277185 2.468922 5.217962 2.844197 7.721470 6.620410 1.417468 0.000000 1.813450 4.154955 2.393962 2.427502 4.402436 1.413727 3.726045 2.445327 2.792466 5.804122 6.544077 0.000000 4.906970 4.162862 2.377409 4.394506 2.442994 3.702401 1.407604 6.537433 5.796315 2.808147 2.459299 4.761747 0.000000 2.782007 4.657552 3.707079 2.823725 5.362179 2.464059 4.936494 1.415570 2.430965 6.770409 7.672179 1.406390 6.083162 0.000000 6.316257 4.657861 3.689807 5.350828 2.823748 4.912145 2.441978 7.662432 6.758039 2.431300 1.417915 6.082128 1.409814 7.353579 0.000000 5.326948 5.315894 5.782485 3.857700 6.668513 4.379722 6.724463 1.518367 2.553688 7.965777 9.133482 3.841224 8.048633 2.551429 9.148220 0.000000 8.627840 5.324562 5.776532 6.670022 3.857835 6.714590 4.362805 9.133128 7.963280 2.551544 1.518836 8.055306 3.856555 9.157884 2.560052 10.504621 0.000000 5.702217 2.856749 4.671080 2.167275 4.535832 3.436843 5.077027 2.176072 1.096378 5.640028 6.953652 3.888804 6.484612 3.426694 7.294835 2.757871 8.181308 0.000000 7.576383 2.874166 4.674737 4.549368 2.168189 5.081975 3.426988 6.961840 5.647093 1.097026 2.176650 6.495285 3.905142 7.311857 3.427818 8.190057 2.752050 5.656140 0.000000 4.461169 5.013499 2.531989 4.909145 3.420685 3.938929 2.150878 6.792346 6.257249 3.901730 3.459996 4.725990 1.093964 6.117475 2.192971 8.308716 4.750612 7.065869 4.998625 0.000000 2.890858 5.751864 4.557613 3.917793 6.404068 3.444744 5.870664 2.185884 3.432354 7.815338 8.659111 2.163662 6.922710 1.094319 8.244946 2.773665 10.159073 4.344764 8.389195 6.826950 0.000000 6.940814 5.753461 4.546279 6.395968 3.919322 5.850566 3.429926 8.654149 7.806577 3.429007 2.180067 6.928943 2.168999 8.250808 1.095638 10.153876 2.772190 8.374940 4.340100 2.524034 9.087891 0.000000 5.312482 6.196199 6.259877 4.618820 7.424145 4.899014 7.330356 2.178344 3.432686 8.761593 9.865228 4.093048 8.592667 2.704885 9.767907 1.103715 11.276557 3.763427 9.057450 8.739624 2.510871 10.733584 0.000000 5.777028 5.713836 6.252460 4.336943 7.088257 4.875342 7.171427 2.177279 3.064989 8.359706 9.535712 4.348750 8.489414 3.100686 9.572151 1.107151 10.884816 3.160339 8.554161 8.754782 3.241052 10.577467 1.781690 0.000000 6.176507 5.306690 6.293967 4.119289 6.834988 4.897367 7.082183 2.179542 2.730581 8.045492 9.293225 4.588245 8.450089 3.415497 9.451095 1.104197 10.594232 2.535795 8.139910 8.816168 3.752131 10.491133 1.786498 1.781430 0.000000 9.079595 5.704133 6.249367 7.078830 4.327045 7.158490 4.860472 9.524601 8.343293 3.048088 2.178641 8.494777 4.376192 9.576798 3.125505 10.871432 1.107358 8.526866 3.127558 5.240190 10.579420 3.267278 11.693378 11.148262 10.989684 0.000000 8.985401 6.212169 6.252104 7.429295 4.624554 7.320115 4.882541 9.869458 8.764719 3.437196 2.177890 8.600950 4.101384 9.779867 2.706770 11.282071 1.103933 9.056431 3.768355 4.822974 10.739840 2.495651 11.995216 11.707259 11.405999 1.781412 0.000000 9.191288 5.329277 6.289870 6.847404 4.125629 7.079320 4.881736 9.301912 8.054531 2.739179 2.182123 8.458927 4.599148 9.466067 3.416225 10.605055 1.104431 8.145279 2.548751 5.558339 10.501328 3.738182 11.405620 11.020657 10.579508 1.781151 1.786421 0.000000 C14H11ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.66719999999987 AuxInfo=1/0/N:17,16,15,13,14,10,9,11,8,12,7,5,4,6,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClSOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s4s8;s5;s10;s1s6;s7;s8s12;s11s13;s8;s11;s9;s10;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7374476 0.2316688 0.1766839 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= 8778 NPrTT= 43753 LenC2= 7596 LenP2D= 24231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.71D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1472.12471849811 -1472.15290903719 -0.028190539079 -1472.36069478335 -0.207785746155 -1472.34106354181 0.019631241537 -1472.44228115356 -0.101217611747 -1472.44497913829 -0.002697984737 -1472.44538071967 -0.000401581380 -1472.44552285700 -0.000142137324 -1472.44552616255 -0.000003305553 -1472.44545453080 0.000071631749 -1472.44545443572 0.000000095078 -1472.44545469652 -0.000000260794 -1472.44545500779 -0.000000311274 -1472.44545502336 -0.000000015567 -1472.44545502436 -0.000000000998 -1472.44545502441 -0.000000000055 -1472.44545502446 -0.000000000052 -1472.44545502444 0.000000000025 -1472.44545502 18 1.467004267325e+03 -6.125053291604e+03 1.856887256913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810807. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 6.35D+02 1.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 1.15D+02 2.47D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.35D+00 1.30D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.07D-03 2.44D-03. 69 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 1.78D-07 3.08D-05. 13 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 1.55D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 3.39D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.834 -10.652 195.959 -0.023 -0.247 75.809 503.924 -12.505 432.952 -0.025 -0.197 115.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1609.300S 2017-10-26T10:03:25.000+02:00 -100.70368 -88.11514 -18.81927 -9.99080 -9.98141 -9.97164 -9.95939 -9.95411 -9.93136 -9.92483 -9.92086 -9.91988 -9.91814 -9.91517 -9.91235 -9.90232 -9.89876 -9.18256 -7.71658 -7.00868 -6.99459 -6.99387 -5.73985 -5.73499 -5.72535 -1.00329 -0.81944 -0.80103 -0.77666 -0.74567 -0.72465 -0.69672 -0.68473 -0.64887 -0.64706 -0.61667 -0.57463 -0.56611 -0.54591 -0.51679 -0.50958 -0.46237 -0.43710 -0.42895 -0.42140 -0.40670 -0.40165 -0.39855 -0.39190 -0.38280 -0.37711 -0.36549 -0.35161 -0.34732 -0.34355 -0.33874 -0.33017 -0.32608 -0.31429 -0.31395 -0.30127 -0.29334 -0.26823 -0.26465 -0.24019 -0.23238 -0.20791 -0.17545 -0.05857 -0.05104 -0.04750 -0.03413 -0.02051 -0.00874 0.01993 0.07625 0.07887 0.09233 0.09605 0.09868 0.10466 0.11624 0.13809 0.14144 0.14757 0.15328 0.15547 0.15690 0.16365 0.17050 0.17175 0.18912 0.19543 0.20269 0.21477 0.23820 0.24077 0.24155 0.25555 0.25993 0.26120 0.27075 0.27456 0.29190 0.29573 0.30780 0.31191 0.33005 0.33086 0.33771 0.34214 0.34984 0.35123 0.36225 0.36496 0.37481 0.38199 0.38491 0.38946 0.39473 0.40176 0.40293 0.40863 0.41130 0.42511 0.42935 0.43418 0.44300 0.45580 0.46263 0.47272 0.48079 0.50430 0.51568 0.53741 0.55110 0.56225 0.59718 0.60299 0.61106 0.61720 0.63288 0.63573 0.65657 0.67097 0.68931 0.69309 0.71451 0.74118 0.76941 0.78280 0.78542 0.82867 0.86587 0.88355 0.88589 0.90391 0.91176 0.94056 0.95851 0.96595 0.97618 0.99436 1.00016 1.02403 1.04758 1.05167 1.06623 1.07589 1.08076 1.08576 1.10536 1.12910 1.18252 1.19050 1.25404 1.26259 1.27122 1.28488 1.32810 1.40741 1.46724 1.76222 5.10371 5.14499 5.27685 5.87839 5.91240 5.91670 7.51748 8.84791 22.25843 22.28813 22.51529 22.53606 22.56410 22.58052 22.61184 22.62458 22.64757 22.67500 22.68221 22.69378 22.77738 22.78619 41.54337 191.79270 217.75278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O C C C C C C C C C C C C C C H H H H H H H H H H H -0.027710 0.227527 -0.274864 -0.263711 -0.288178 0.578621 0.460885 0.489809 -0.472801 -0.441806 0.462690 -0.304059 -0.365001 -0.423416 -0.392008 -0.804737 -0.806383 0.246838 0.243660 0.265483 0.261781 0.239176 0.228562 0.240291 0.227697 0.238231 0.226278 0.227148 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 16 17 Cl S O C C C C C C C C C C C C C C -0.027710 0.227527 -0.274864 -0.263711 -0.288178 0.578621 0.460885 0.489809 -0.225963 -0.198146 0.462690 -0.304059 -0.099517 -0.161636 -0.152832 -0.108187 -0.114726 0.00000 -2.45743663e-01 -7.96366974e-01 4.45853566e-02 2.97833509e+02 -1.06519261e+01 1.95959432e+02 -2.27331177e-02 -2.46960038e-01 7.58088555e+01 -26.0420 -0.0016 -0.0015 0.0011 4.8806 8.5506 9.4226 42.2927 50.9905 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.0300 42.1450 50.8214 65.2544 124.4103 139.1921 147.3063 164.1722 190.3435 195.6335 244.6041 295.9258 330.4111 339.0402 349.2159 389.1684 424.7951 440.2643 443.4186 465.7754 501.0985 505.4992 542.6903 555.8496 598.7832 670.6688 699.5411 706.3831 713.3246 768.6249 807.5506 821.7283 852.8605 872.8776 874.2768 883.0928 906.9309 951.7154 997.4742 1004.0997 1042.9936 1046.0005 1047.9275 1057.3752 1136.2010 1189.4665 1207.8138 1214.6029 1230.8756 1259.9796 1269.9966 1358.9625 1374.4239 1382.2192 1396.9217 1398.7833 1399.1976 1452.4305 1471.0632 1473.3194 1474.1365 1474.4851 1485.1835 1565.0301 1593.1391 1597.1436 1616.2564 2976.1174 2978.5710 3057.5210 3060.7689 3086.3820 3089.2376 3124.2167 3130.8734 3138.3167 3158.7451 3169.4556 6.8928 1.0144 1.0143 5.7075 7.2774 6.4327 4.1292 4.6115 4.6959 4.9812 3.8463 6.5832 4.7731 5.8252 4.5402 7.1794 7.7594 3.4539 7.1124 5.3101 5.3052 5.9698 3.7614 3.5500 5.2263 7.1939 3.7830 4.7584 6.7640 10.6164 5.4932 1.3523 1.3659 1.7477 3.0505 1.3590 7.3459 1.3424 1.4198 1.3891 2.5481 1.5543 1.8559 3.5211 1.3068 2.0329 1.8292 1.6329 3.6137 8.9784 1.4300 5.7960 5.4930 3.4322 3.5531 1.2181 1.2643 3.7277 1.1024 1.0752 1.0563 1.0807 3.1306 6.6734 7.0836 6.8774 7.1057 1.0385 1.0384 1.0953 1.0955 1.0997 1.0999 1.0916 1.0917 1.0894 1.0926 1.0957 0.0028 0.0011 0.0015 0.0143 0.0664 0.0734 0.0528 0.0732 0.1002 0.1123 0.1356 0.3397 0.3070 0.3945 0.3262 0.6406 0.8250 0.3944 0.8239 0.6788 0.7849 0.8988 0.6527 0.6462 1.1040 1.9065 1.0907 1.3989 2.0278 3.6954 2.1107 0.5380 0.5854 0.7846 1.3738 0.6244 3.5600 0.7164 0.8323 0.8252 1.6331 1.0020 1.2008 2.3195 0.9940 1.6946 1.5722 1.4193 3.2258 8.3981 1.3589 6.3066 6.1137 3.8634 4.0851 1.4042 1.4583 4.6332 1.4056 1.3751 1.3525 1.3843 4.0686 9.6303 10.5928 10.3362 10.9364 5.4196 5.4280 6.0331 6.0468 6.1722 6.1844 6.2775 6.3052 6.3217 6.4233 6.4850 1.5405 0.5230 0.5627 0.0111 1.2567 0.3808 1.4226 0.7964 0.0164 0.6206 0.3619 0.1059 1.3309 1.0587 0.7490 1.1766 0.1775 5.3198 2.7489 0.0484 0.3796 1.2571 6.3732 2.3619 0.2397 10.7959 0.0783 13.1929 0.7844 61.4393 35.7614 53.6666 28.4733 2.1722 3.8252 0.1132 8.2434 1.9123 1.7377 5.6539 7.7518 14.6614 24.6004 11.0457 13.1348 8.7022 70.3383 12.5959 25.2671 248.5605 6.0796 25.0603 1.7209 9.8593 5.8868 9.5649 11.8519 269.3837 27.1816 28.8511 8.5971 29.2621 96.8444 51.2567 24.9677 6.7739 1.2170 45.2599 38.0285 21.5708 20.0985 16.9704 16.3944 6.4104 4.7756 15.2360 2.1390 3.2129 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.27 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 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