Gaussian 09 GINC-KIMIK2033 CBGUSER 000282137 EM64L-G09RevD.01 25-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 231.0553999999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,1,2,4,5,3/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:21ClClSO1O1CC3CC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s6;s1s2s3;s7;s7;s9;s10;s11s12;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30220.inp" -scrdir="/scratch/" chk=000282137.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 000282137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 8 8 4 5 6 8 7 14 15 9 10 16 11 17 12 18 13 19 13 20 21 1.7532 1.7523 1.4366 1.4396 1.756 1.8416 1.4988 1.1163 1.1145 1.4046 1.4025 1.1198 1.3962 1.0934 1.3983 1.0885 1.3994 1.0898 1.3977 1.0894 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 14 6 6 9 1 1 1 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 8 6 8 8 7 14 15 14 15 15 9 10 10 2 3 16 3 16 16 11 17 17 12 18 18 13 19 19 13 20 20 12 21 21 121.1873 111.2906 104.7548 110.5279 104.5468 102.3688 110.5101 111.9478 111.6491 108.903 110.4451 103.1464 119.9217 120.1628 119.9096 108.5437 110.5517 108.5001 110.2134 108.6088 110.3648 119.8508 120.3103 119.8269 119.8467 120.4496 119.7019 120.2815 119.7067 120.0114 120.2717 119.7109 120.0171 119.8388 120.0473 120.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 14 14 15 15 6 6 10 10 6 6 9 9 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 14 15 7 14 15 7 14 15 1 2 16 1 2 16 1 2 16 9 10 9 10 9 10 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 72.6946 -165.727 -50.6544 -64.9831 56.5954 171.668 -175.8799 -54.3015 60.7711 58.757 178.7554 -61.2849 -172.812 -52.8136 67.1461 -57.4846 62.5138 -177.5265 66.3432 -114.5345 -57.0174 122.1049 -169.613 9.5092 178.905 -2.3608 -0.2195 178.5147 -178.8943 1.5938 0.2281 -179.2838 -0.0311 179.736 -178.7715 0.9956 0.0138 -179.8113 179.5294 -0.2957 0.2727 179.9799 -179.4937 0.2135 -0.264 -179.971 179.5606 -0.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27322 LenC2= 5040 LenP2D= 16073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.00D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00243 0.00282 0.01539 0.02053 0.02075 0.02095 0.02108 0.02114 0.02117 0.02121 0.02279 0.02898 0.04446 0.06176 0.06695 0.07137 0.07865 0.08070 0.10971 0.11254 0.11587 0.15220 0.15976 0.15998 0.16000 0.16004 0.16006 0.16569 0.19040 0.21600 0.21993 0.22013 0.23596 0.24035 0.24516 0.24681 0.24883 0.28086 0.30239 0.31818 0.31995 0.32164 0.34299 0.34468 0.34846 0.34911 0.34987 0.35384 0.41601 0.41707 0.45154 0.45823 0.45857 0.46804 0.56352 1.01755 RFO step: Lambda=-4.78718590D-08. 1 2 3 0.00246014 0.00000268 0.00000000 0.00000197 0.00000009 0.00000009 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 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.46359 3.46272 3.08009 3.07860 3.88065 3.86326 2.79476 2.07808 2.07713 2.68897 2.68918 2.07680 2.66334 2.07072 2.66358 2.07111 2.67475 2.06933 2.67517 2.06938 2.07034 2.11114 1.91398 1.83861 1.91682 1.83831 1.81955 1.89039 1.74991 1.74563 2.02455 2.02975 1.97373 2.09860 2.10086 2.08355 1.98088 1.90465 1.92375 1.90584 1.92477 1.81657 2.09828 2.08778 2.09708 2.09813 2.08773 2.09731 2.09541 2.09320 2.09456 2.09532 2.09296 2.09490 2.09555 2.09394 2.09368 1.31487 -2.83992 -0.81725 -1.04475 1.08364 3.10630 -3.00696 -0.87857 1.14410 0.95180 3.12617 -1.10174 -3.08119 -0.90682 1.14846 -1.06317 1.11120 -3.11671 1.53321 -1.58803 -0.41679 2.74515 -2.80243 0.35951 -3.13934 -0.00855 -0.01790 3.11289 3.13877 0.00402 0.01735 -3.11739 0.00720 3.14145 -3.12353 0.01072 -0.00611 3.14025 3.12860 -0.00822 0.00421 3.14008 -3.13004 0.00583 -0.00475 -3.14062 3.13206 -0.00381 0.00000 -0.00001 0.00013 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00001 0.00021 -0.00004 -0.00061 0.00014 0.00008 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00014 -0.00088 -0.00001 0.00072 0.00002 0.00000 -0.00001 0.00066 -0.00031 -0.00013 -0.00004 -0.00007 0.00006 -0.00007 0.00000 -0.00010 -0.00011 -0.00008 -0.00004 0.00008 0.00029 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00279 0.00297 0.00300 0.00274 0.00292 0.00295 0.00241 0.00259 0.00262 -0.00042 -0.00064 -0.00042 -0.00024 -0.00047 -0.00024 0.00057 0.00034 0.00057 0.00014 0.00016 -0.00060 -0.00058 -0.00028 -0.00026 0.00006 0.00010 0.00004 0.00008 -0.00011 -0.00003 -0.00009 -0.00001 0.00000 -0.00002 -0.00004 -0.00006 0.00011 0.00005 0.00002 -0.00003 0.00001 -0.00005 0.00003 -0.00003 -0.00007 0.00000 -0.00001 0.00005 -0.00010 -0.00005 0.00008 -0.00001 -0.00008 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00008 0.00018 0.00008 -0.00009 -0.00003 0.00006 0.00005 -0.00007 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00009 0.00006 0.00004 -0.00003 -0.00004 -0.00014 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00023 0.00026 0.00026 0.00031 0.00034 0.00033 0.00039 0.00042 0.00041 -0.00020 -0.00007 -0.00021 -0.00022 -0.00009 -0.00022 -0.00018 -0.00004 -0.00018 0.00059 0.00059 0.00049 0.00049 0.00054 0.00054 -0.00003 -0.00003 -0.00003 -0.00003 0.00012 0.00000 0.00012 0.00000 0.00001 0.00004 0.00000 0.00004 -0.00019 -0.00008 -0.00006 0.00004 -0.00007 0.00006 -0.00010 0.00002 0.00016 0.00003 0.00006 -0.00007 0.00006 -0.00004 0.00029 -0.00005 -0.00070 0.00011 0.00010 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00096 0.00017 0.00080 -0.00007 -0.00003 0.00006 0.00071 -0.00038 -0.00015 -0.00005 -0.00007 0.00003 -0.00003 0.00000 -0.00001 -0.00005 -0.00004 -0.00007 0.00004 0.00015 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00302 0.00323 0.00325 0.00305 0.00326 0.00328 0.00280 0.00301 0.00303 -0.00062 -0.00071 -0.00062 -0.00046 -0.00055 -0.00046 0.00039 0.00030 0.00039 0.00073 0.00075 -0.00011 -0.00009 0.00026 0.00028 0.00002 0.00007 0.00001 0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00008 -0.00003 -0.00004 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00009 0.00003 0.00005 -0.00002 3.46365 3.46268 3.08038 3.07855 3.87995 3.86336 2.79485 2.07809 2.07713 2.68893 2.68917 2.07680 2.66334 2.07073 2.66358 2.07110 2.67474 2.06933 2.67516 2.06938 2.07034 2.11122 1.91302 1.83878 1.91762 1.83824 1.81952 1.89044 1.75062 1.74524 2.02440 2.02969 1.97366 2.09864 2.10082 2.08355 1.98087 1.90460 1.92371 1.90577 1.92481 1.81672 2.09829 2.08782 2.09703 2.09812 2.08772 2.09732 2.09540 2.09321 2.09455 2.09533 2.09295 2.09490 2.09554 2.09393 2.09370 1.31790 -2.83668 -0.81400 -1.04170 1.08690 3.10958 -3.00416 -0.87556 1.14713 0.95118 3.12546 -1.10236 -3.08165 -0.90737 1.14799 -1.06278 1.11150 -3.11632 1.53394 -1.58728 -0.41690 2.74506 -2.80217 0.35979 -3.13932 -0.00848 -0.01789 3.11294 3.13878 0.00399 0.01738 -3.11741 0.00721 3.14147 -3.12357 0.01069 -0.00619 3.14022 3.12856 -0.00821 0.00415 3.14008 -3.13011 0.00582 -0.00466 -3.14059 3.13211 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000016 0.009692 0.002460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.168457e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 3 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 8 8 4 5 6 8 7 14 15 9 10 16 11 17 12 18 13 19 13 20 21 1.8329 1.8324 1.6299 1.6291 2.0536 2.0443 1.4789 1.0997 1.0992 1.4229 1.4231 1.099 1.4094 1.0958 1.4095 1.096 1.4154 1.095 1.4156 1.0951 1.0956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 5 5 6 3 3 3 7 7 14 6 6 9 1 1 1 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 8 6 8 8 7 14 15 14 15 15 9 10 10 2 3 16 3 16 16 11 17 17 12 18 18 13 19 19 13 20 20 12 21 21 120.9592 109.6631 105.3445 109.8259 105.3275 104.2525 108.3112 100.2624 100.017 115.9984 116.2959 113.0867 120.2411 120.3703 119.3784 113.496 109.1282 110.223 109.1968 110.2812 104.0818 120.2224 119.6208 120.1539 120.2139 119.618 120.1669 120.0579 119.9315 120.0092 120.0529 119.9179 120.0287 120.0662 119.9737 119.9593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 14 14 15 15 6 6 10 10 6 6 9 9 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 14 15 7 14 15 7 14 15 1 2 16 1 2 16 1 2 16 9 10 9 10 9 10 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 75.3368 -162.7152 -46.8251 -59.86 62.088 177.9782 -172.2863 -50.3383 65.5519 54.5342 179.1164 -63.1251 -176.5389 -51.9567 65.8018 -60.915 63.6672 -178.5743 87.8464 -90.9875 -23.8805 157.2856 -160.5677 20.5984 -179.871 -0.4898 -1.0255 178.3556 179.8383 0.2304 0.9943 -178.6135 0.4125 179.992 -178.9653 0.6142 -0.3503 179.9232 179.2554 -0.4711 0.2412 179.9133 -179.338 0.3341 -0.2723 -179.9444 179.4539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.0553999999999 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,1,2,4,5,3/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:21ClClSO1O1CC3CC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s6;s1s2s3;s7;s7;s9;s10;s11s12;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845762 0.000000 2.955048 2.948260 0.000000 3.198169 4.136933 1.436563 0.000000 4.137681 3.124803 1.439551 2.505553 0.000000 3.261487 3.318627 1.756046 2.641848 2.632281 0.000000 4.680244 4.661562 2.678478 3.240353 3.154208 1.498756 0.000000 1.753209 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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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|21 H 1S|2S 0.74385 1.22400 0.97433 1.01142 1.09266 0.90136 1.80279 1.80053 1.78479 0.22697 0.22715 0.22850 0.92722 0.89895 0.69877 0.93916 0.85838 0.52336 0.74385 1.22400 0.97434 1.01143 1.09299 0.90017 1.80250 1.78217 1.80342 0.22702 0.22869 0.22691 0.92325 0.66546 0.93613 0.93239 0.45029 0.93417 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0.51215 0.21510 0.51906 0.24076 0.51791 0.24519 0.51825 0.24588 0.51851 0.24329 -1.2884 1.5857 -2.5578 3.2736 -85.5005 -103.6210 -98.3119 1.5135 -2.2250 3.1430 10.3107 -7.8099 -2.5008 1.5135 -2.2250 3.1430 -171.1913 14.6362 67.8588 -60.3025 -17.6834 42.2375 -65.0894 -5.0615 23.6423 -13.5998 -3528.1064 -620.6095 -715.8501 -57.4040 296.0423 -23.7922 -62.0444 261.8091 -50.7813 -756.8432 -762.5850 -209.0639 4.8698 91.6682 -27.5667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0553999999999 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,1,2,4,5,3/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:21ClClSO1O1CC3CC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s6;s1s2s3;s7;s7;s9;s10;s11s12;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065122 0.000000 3.161384 3.162361 0.000000 3.431333 4.514398 1.629914 0.000000 4.511981 3.403400 1.629127 2.835953 0.000000 3.678998 3.719987 2.053552 3.020965 3.023322 0.000000 5.075237 4.992793 2.883164 3.555338 3.404207 1.478922 0.000000 1.832851 1.832393 2.044347 2.932486 2.931578 3.234744 4.532160 0.000000 6.120141 5.348206 3.633421 4.564710 3.514601 2.516288 1.422940 5.261885 0.000000 5.662285 6.175632 3.671063 3.728702 4.386080 2.518014 1.423053 5.409388 2.456948 0.000000 7.428861 6.727363 4.814947 5.500851 4.556508 3.808633 2.455612 6.585630 1.409377 2.830650 0.000000 7.057133 7.401052 4.843173 4.830684 5.256600 3.809845 2.455715 6.703776 2.830583 1.409504 2.452582 0.000000 7.835421 7.639849 5.322869 5.615774 5.331158 4.313499 2.834590 7.212990 2.447059 2.447298 1.415418 1.415637 0.000000 3.765420 3.070433 2.496197 3.811397 3.133416 1.099673 2.195970 3.152426 2.726840 3.450783 4.119636 4.630000 4.896842 0.000000 3.162388 4.047847 2.492087 3.009296 3.828950 1.099172 2.199019 3.297602 3.458737 2.724790 4.637926 4.120820 4.902174 1.834503 0.000000 2.441253 2.441623 2.545670 3.101034 3.122902 4.156561 5.326913 1.098995 5.998960 6.129666 7.255269 7.363351 7.860773 4.150941 4.249508 0.000000 6.074286 4.764776 3.665526 4.903292 3.259326 2.728828 2.183300 5.020498 1.095777 3.449106 2.176835 3.926234 3.441213 2.512707 3.782655 5.751921 0.000000 5.229186 6.293278 3.733569 3.432123 4.779727 2.731619 2.183542 5.292309 3.449302 1.095983 3.926557 2.177260 3.441781 3.772827 2.502757 5.993032 4.353393 0.000000 8.273259 7.233874 5.587690 6.391617 5.061944 4.688102 3.447550 7.288743 2.173843 3.925664 1.095042 3.444541 2.180114 4.822461 5.592755 7.921366 2.506221 5.021540 0.000000 7.674584 8.319146 5.631322 5.346411 6.149353 4.689730 3.447611 7.477605 3.925633 2.173832 3.444670 1.095069 2.180543 5.583155 4.821315 8.096808 5.021248 2.506446 4.348952 0.000000 8.914953 8.694940 6.354874 6.569358 6.264490 5.409077 3.930167 8.277079 3.438898 3.439044 2.180176 2.180218 1.095578 5.973916 5.979531 8.889560 4.345441 4.345916 2.510452 2.510764 0.000000 1.0376308 0.2833079 0.2602186 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= 166 166 166 166 166 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 5671 NPrTT= 27322 LenC2= 4965 LenP2D= 15660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.16D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 166 166 166 166 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1776.69709727058 -1770.33415942102 6.362937849555 -1776.62692971989 -6.292770298868 -1777.16809905128 -0.541169331388 -1777.16242485422 0.005674197055 -1777.17714716841 -0.014722314189 -1777.17917193343 -0.002024765020 -1777.17935386281 -0.000181929377 -1777.17937971394 -0.000025851136 -1777.17938248432 -0.000002770374 -1777.17945075712 -0.000068272802 -1777.17945093451 -0.000000177394 -1777.17945076871 0.000000165805 -1777.17945103694 -0.000000268230 -1777.17945104498 -0.000000008038 -1777.17945104558 -0.000000000605 -1777.17945104564 -0.000000000059 -1777.17945104565 -0.000000000008 -1777.17945105 18 1.773420488080e+03 -6.522862493937e+03 1.812153076018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06902761e-01 6.23857825e-01 -1.00630259e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005545600 -0.027886695 -0.041936263 0.008912182 0.049817456 0.004877591 0.032554436 0.062676039 -0.111969310 -0.018656417 -0.205345665 0.002711608 -0.011871487 0.105231539 0.172699072 -0.041775501 0.035492038 -0.064027942 0.002039400 -0.001595310 -0.000891038 0.047528441 -0.008046595 0.011120457 0.005191345 0.007405945 0.006336601 0.001487882 -0.003567815 -0.003918535 -0.003569599 0.005226955 0.008438172 -0.007001658 -0.006489145 -0.006436620 -0.009224244 -0.000217568 0.003486051 0.006117684 -0.007657265 0.010924718 0.003028903 -0.004223701 0.012180076 -0.015074817 0.001420648 -0.001510284 0.000679491 0.000954556 -0.000357511 0.002505187 -0.002513328 -0.003883445 -0.001176109 0.001933634 0.003000367 -0.002673997 -0.002281216 -0.002124913 -0.004566723 -0.000334506 0.001281146 0.205345665 0.043094008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1777.27751073309 -1777.27757138950 -0.000060656409 -1777.27757115566 0.000000233832 -1777.27771768182 -0.000146526153 -1777.27771100485 0.000006676971 -1777.27771818382 -0.000007178970 -1777.27771814304 0.000000040776 -1777.27771829017 -0.000000147130 -1777.27771829286 -0.000000002691 -1777.27771829371 -0.000000000849 -1777.27771829372 -0.000000000007 -1777.27771829376 -0.000000000039 -1777.27771829 12 1.771432229615e+03 -6.383529643247e+03 1.744403348183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -100.745811 -100.745673 -88.284490 -18.775348 -18.774912 -10.052325 -9.969844 -9.944983 -9.929205 -9.928856 -9.928258 -9.925570 -9.925333 -9.224302 -9.224159 -7.877444 -7.050615 -7.050485 -7.036321 -7.036186 -7.035719 -7.035566 -5.897687 -5.895350 -5.893995 -0.971845 -0.885181 -0.853058 -0.803405 -0.787010 -0.739970 -0.695731 -0.675569 -0.640752 -0.585659 -0.568190 -0.546359 -0.483711 -0.461999 -0.460175 -0.450433 -0.435399 -0.432352 -0.417319 -0.402479 -0.394458 -0.393734 -0.380080 -0.344013 -0.329187 -0.325225 -0.319987 -0.311537 -0.309400 -0.298279 -0.268112 -0.253105 -0.250973 -0.244548 -0.242756 -0.228857 -0.122258 -0.091831 -0.059217 -0.056869 -0.051546 -0.048413 -0.012942 0.025207 0.068032 0.080633 0.093853 0.106857 0.117883 0.120705 0.134946 0.141025 0.143177 0.164566 0.204644 0.212307 0.236139 0.247438 0.255813 0.262111 0.263571 0.272767 0.288349 0.297653 0.316531 0.327976 0.336551 0.339551 0.352874 0.356969 0.376202 0.380332 0.385161 0.404715 0.417545 0.445633 0.448767 0.463026 0.477182 0.506818 0.520475 0.552512 0.572437 0.580564 0.592168 0.597654 0.619347 0.627072 0.637257 0.656056 0.668262 0.680675 0.692455 0.696766 0.712120 0.751419 0.752079 0.766380 0.789515 0.803667 0.812230 0.847350 0.884200 0.888767 0.898888 0.919994 0.921861 0.954816 1.015123 1.030884 1.085302 1.101240 1.131436 1.166215 1.198527 1.272192 1.279737 1.368570 1.457781 1.479049 5.083368 5.091677 5.139665 5.826070 5.837842 5.859161 5.866192 5.868079 5.882600 7.238644 8.539056 8.653828 22.280023 22.417875 22.498206 22.530838 22.583054 22.639415 22.652406 22.752034 41.398797 41.418269 191.460046 217.401289 217.528822 137.017040 137.017042 121.097830 29.119305 29.119390 15.957898 15.954742 15.955526 15.954951 15.955032 15.956183 15.955832 15.955843 21.398479 21.398479 18.404193 20.479003 20.478996 20.497974 20.497968 20.498719 20.498741 17.466067 17.473011 17.474906 2.614783 2.864222 2.483384 1.496795 3.175573 1.594070 1.612368 2.224337 2.015462 2.373261 1.427300 1.632043 1.096559 1.546057 1.795712 1.298343 2.134766 1.442140 1.970449 2.013676 1.281371 1.351327 1.751023 1.083588 1.453677 2.303218 1.413075 2.360126 2.311899 2.525203 1.652778 1.957116 2.140706 1.853116 2.040583 1.842860 2.694889 2.715126 2.444992 1.662113 2.336142 2.534277 2.356970 2.878510 1.407821 1.278140 1.509407 1.270802 1.193247 1.314690 1.286645 1.301021 1.375278 1.358204 0.873014 1.142863 1.363394 1.179205 1.351170 1.464852 1.612058 1.353037 1.401949 1.487660 1.400620 1.670694 2.170368 1.620699 1.822809 1.857783 1.832925 1.889285 1.727815 1.837436 2.070357 2.345735 2.318959 1.876274 2.108600 2.796952 2.786443 3.073026 2.988293 2.024946 2.904688 3.206039 2.169783 2.341563 2.529407 2.823568 2.635335 2.720971 2.942465 2.978483 2.892958 2.778820 2.717831 2.871476 2.613568 2.668380 2.603686 3.305504 3.152397 3.361551 2.983070 3.135163 3.123119 3.026260 3.082683 3.111657 2.859743 2.729883 2.570871 2.816199 2.733663 3.037710 3.030283 4.362612 4.098634 3.557412 13.873311 13.900032 13.813539 16.517378 16.578190 16.514474 16.510330 16.518560 16.569807 29.663101 34.718251 34.769911 57.408428 57.393442 57.410643 57.406008 57.400956 57.386104 57.395764 57.380397 105.857731 105.856158 495.196770 561.628697 561.768328 1.771432229615D+03 PT1902.400S 2018-04-25T06:11:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O C C C C C C C C H H H H H H H H 0.135797 0.140808 1.215554 -0.553532 -0.563723 -0.820500 0.452309 -0.837082 -0.308343 -0.409635 -0.224984 -0.216754 -0.234832 0.297647 0.298737 0.404625 0.272750 0.240180 0.236905 0.235869 0.238203 0.00000 -10.05233 -9.96984 -9.94498 -9.92921 -9.92886 -9.92826 -9.92557 -9.92533 -9.22430 -9.22416 -7.87744 -7.05062 -7.05048 -7.03632 -7.03619 -7.03572 -7.03557 -5.89769 -5.89535 -5.89399 -0.97185 -0.88518 -0.85306 -0.80340 -0.78701 -0.73997 -0.69573 -0.67557 -0.64075 -0.58566 -0.56819 -0.54636 -0.48371 -0.46200 -0.46017 -0.45043 -0.43540 -0.43235 -0.41732 -0.40248 -0.39446 -0.39373 -0.38008 -0.34401 -0.32919 -0.32523 -0.31999 -0.31154 -0.30940 -0.29828 -0.26811 -0.25310 -0.25097 -0.24455 -0.24276 -0.22886 -0.12226 -0.09183 -0.05922 -0.05687 -0.05155 -0.04841 -0.01294 0.02521 0.06803 0.08063 0.09385 0.10686 0.11788 0.12070 0.13495 0.14102 0.14318 0.16457 0.20464 0.21231 0.23614 0.24744 0.25581 0.26211 0.26357 0.27277 0.28835 0.29765 0.31653 0.32798 0.33655 0.33955 0.35287 0.35697 0.37620 0.38033 0.38516 0.40472 0.41754 0.44563 0.44877 0.46303 0.47718 0.50682 0.52047 0.55251 0.57244 0.58056 0.59217 0.59765 0.61935 0.62707 0.63726 0.65606 0.66826 0.68067 0.69245 0.69677 0.71212 0.75142 0.75208 0.76638 0.78952 0.80367 0.81223 0.84735 0.88420 0.88877 0.89889 0.91999 0.92186 0.95482 1.01512 1.03088 1.08530 1.10124 1.13144 1.16622 1.19853 1.27219 1.27974 1.36857 1.45778 1.47905 5.08337 5.09168 5.13967 5.82607 5.83784 5.85916 5.86619 5.86808 5.88260 7.23864 8.53906 8.65383 22.28002 22.41787 22.49821 22.53084 22.58305 22.63941 22.65241 22.75203 41.39880 41.41827 191.46005 217.40129 217.52882 1 2 3 4 5 6 7 8 9 10 11 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|21 H 1S|2S 0.74387 1.22397 0.97463 1.01166 1.09625 0.91033 1.80228 1.80176 1.78249 0.22747 0.22726 0.22890 0.91559 0.91226 0.66559 0.95240 0.91583 0.52660 0.74387 1.22397 0.97463 1.01166 1.09631 0.91002 1.80203 1.78214 1.80236 0.22752 0.22892 0.22720 0.91212 0.66121 0.92001 0.94807 0.51877 0.92737 0.74112 1.22725 0.97881 1.00544 1.15289 0.58319 1.79694 1.79633 1.79652 0.21095 0.20893 0.20910 0.67968 0.69373 0.69416 0.56302 0.33704 0.35717 1.13289 0.85889 0.98143 1.02110 1.20393 0.84196 1.20371 0.50112 0.29390 0.49227 1.13289 0.85889 0.98185 1.02058 1.20595 1.17938 0.86427 0.50102 0.48070 0.30502 1.17444 0.81394 0.73133 0.84082 0.85244 0.88972 0.86210 0.11813 0.25777 0.22034 1.17436 0.81406 0.75427 0.37009 0.86402 0.87624 0.86149 -0.14370 -0.07088 -0.01760 1.17480 0.81377 0.73371 0.91083 0.87522 0.78265 0.78550 0.25834 0.14408 0.14614 1.17442 0.81404 0.75743 0.55508 0.91206 0.86040 0.82771 0.08958 0.20689 0.13934 1.17442 0.81405 0.75705 0.55390 0.90354 0.85234 0.84483 0.06180 0.15797 0.22985 1.17442 0.81415 0.75744 0.51961 0.89774 0.85968 0.84800 0.01785 0.13258 0.19375 1.17442 0.81415 0.75735 0.51953 0.90471 0.86646 0.83399 0.06091 0.16294 0.11979 1.17445 0.81415 0.75941 0.53678 0.92198 0.84340 0.82718 0.15088 0.07339 0.12105 0.50558 0.21476 0.50537 0.20955 0.49868 0.12361 0.51386 0.24212 0.51385 0.24088 0.51485 0.24999 0.51485 0.24981 0.51493 0.24875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O C C C C C C C C H H H H H H H H 0.080855 0.081825 0.967725 -0.531213 -0.530564 -0.761025 0.517663 -0.625044 -0.336946 -0.349735 -0.215203 -0.214239 -0.222658 0.279651 0.285084 0.377709 0.244022 0.245267 0.235158 0.235344 0.236325 0.00000 -7.61561942e-01 9.52151597e-01 -9.05442478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9357 2.4201 -2.3014 3.8601 -83.6807 -102.1334 -100.7667 2.4607 -3.1747 3.3090 11.8462 -6.6065 -5.2397 2.4607 -3.1747 3.3090 -194.2923 25.7964 65.7358 -70.7909 -20.7558 48.0312 -68.9033 -0.8077 30.9840 -14.2607 -3945.5573 -737.6856 -747.9286 -58.5222 292.0600 -7.5048 -72.9554 280.4487 -64.9877 -822.6589 -847.8487 -233.6115 2.8384 109.5225 -24.9145 0 -1777.2777183 8.591E-9 2.926E-5 8.8073829,-4.9117657,-3.8956172,1.829442,-2.3603212,2.4601427 C01 [X(C8H8Cl2O2S1)] -0.7615619 0.9521516 -0.9054425 @ -0.000000913 -0.000000850 0.000001094 -0.000006351 -0.000002967 -0.000005166 -0.000004402 0.000169066 0.000046244 -0.000037478 -0.000119304 -0.000043867 0.000021166 -0.000015667 -0.000012845 0.000039978 -0.000034865 0.000008057 -0.000015125 -0.000005235 -0.000002470 0.000006127 0.000020051 -0.000007482 -0.000001734 -0.000000601 -0.000000187 0.000007398 -0.000002672 0.000006458 0.000004252 0.000003321 0.000003323 -0.000003836 0.000002253 0.000004876 -0.000000269 -0.000009075 0.000003268 -0.000012618 0.000005279 -0.000014361 0.000002232 -0.000009574 0.000004024 0.000001227 0.000008634 -0.000005857 -0.000000654 0.000002981 -0.000001932 -0.000000554 -0.000003624 0.000003744 -0.000000616 0.000000539 0.000000673 0.000001024 -0.000005304 0.000006347 0.000001147 -0.000002385 0.000006061 231.0553999999999 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,1,2,4,5,3/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:21ClClSO1O1CC3CC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s6;s1s2s3;s7;s7;s9;s10;s11s12;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282137 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0553999999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,1,2,4,5,3/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:21ClClSO1O1CC3CC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s6;s1s2s3;s7;s7;s9;s10;s11s12;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30978.inp" -scrdir="/scratch/" chk=000282137-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 000282137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000040 0.088061 0.036481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.4163965462 170 380 170 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0553999999999 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,1,2,4,5,3/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:21ClClSO1O1CC3CC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s6;s1s2s3;s7;s7;s9;s10;s11s12;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065123 0.000000 3.161383 3.162361 0.000000 3.431332 4.514398 1.629914 0.000000 4.511980 3.403400 1.629126 2.835953 0.000000 3.678998 3.719987 2.053552 3.020965 3.023322 0.000000 5.075237 4.992793 2.883164 3.555337 3.404207 1.478923 0.000000 1.832851 1.832393 2.044347 2.932486 2.931577 3.234744 4.532160 0.000000 6.120141 5.348206 3.633420 4.564710 3.514601 2.516288 1.422939 5.261885 0.000000 5.662285 6.175632 3.671063 3.728701 4.386080 2.518014 1.423053 5.409387 2.456947 0.000000 7.428861 6.727364 4.814947 5.500851 4.556508 3.808634 2.455611 6.585630 1.409377 2.830649 0.000000 7.057132 7.401052 4.843173 4.830683 5.256600 3.809845 2.455715 6.703775 2.830583 1.409504 2.452582 0.000000 7.835421 7.639849 5.322869 5.615774 5.331158 4.313499 2.834590 7.212990 2.447059 2.447298 1.415417 1.415638 0.000000 3.765419 3.070433 2.496196 3.811396 3.133416 1.099672 2.195970 3.152426 2.726840 3.450783 4.119636 4.630000 4.896842 0.000000 3.162388 4.047847 2.492088 3.009296 3.828950 1.099172 2.199019 3.297601 3.458737 2.724790 4.637926 4.120820 4.902174 1.834503 0.000000 2.441253 2.441624 2.545670 3.101034 3.122902 4.156562 5.326913 1.098996 5.998960 6.129666 7.255269 7.363351 7.860773 4.150941 4.249508 0.000000 6.074286 4.764777 3.665526 4.903292 3.259326 2.728829 2.183300 5.020498 1.095777 3.449106 2.176836 3.926235 3.441213 2.512708 3.782655 5.751922 0.000000 5.229186 6.293278 3.733569 3.432122 4.779727 2.731619 2.183542 5.292309 3.449301 1.095983 3.926557 2.177260 3.441780 3.772827 2.502757 5.993033 4.353393 0.000000 8.273258 7.233874 5.587689 6.391616 5.061943 4.688102 3.447549 7.288742 2.173843 3.925664 1.095042 3.444541 2.180114 4.822461 5.592755 7.921366 2.506220 5.021540 0.000000 7.674584 8.319147 5.631322 5.346411 6.149353 4.689731 3.447612 7.477605 3.925633 2.173833 3.444670 1.095069 2.180544 5.583155 4.821316 8.096808 5.021248 2.506446 4.348952 0.000000 8.914952 8.694940 6.354873 6.569357 6.264490 5.409077 3.930166 8.277078 3.438898 3.439044 2.180176 2.180218 1.095578 5.973916 5.979531 8.889560 4.345441 4.345915 2.510452 2.510763 0.000000 C8H8Cl2O2S 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 0 231.0553999999999 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,1,2,4,5,3/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,11.1,12.1/rA:21ClClSO1O1CC3CC3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s6;s1s2s3;s7;s7;s9;s10;s11s12;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0376310 0.2833079 0.2602186 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= 5671 NPrTT= 27322 LenC2= 4965 LenP2D= 15660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.16D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1776.72076201173 -1774.21392755911 2.506834452617 -1776.09078667388 -1.876859114771 -1777.18279149261 -1.092004818722 -1777.19996336008 -0.017171867472 -1777.22324023099 -0.023276870912 -1777.26762669039 -0.044386459405 -1777.27616282321 -0.008536132812 -1777.27761013429 -0.001447311080 -1777.27765667227 -0.000046537985 -1777.27769468978 -0.000038017507 -1777.27770065427 -0.000005964494 -1777.27770247803 -0.000001823761 -1777.27770120689 0.000001271139 -1777.27770145795 -0.000000251056 -1777.27770105025 0.000000407699 -1777.27770150058 -0.000000450333 -1777.27770150928 -0.000000008697 -1777.27770151132 -0.000000002044 -1777.27770151157 -0.000000000245 -1777.27770151159 -0.000000000018 -1777.27770151158 0.000000000007 -1777.27770151 22 1.771432226704e+03 -6.383529596738e+03 1.744403271976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146895. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.01D-14 1.52D-09 XBig12= 6.05D+02 1.92D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.01D-14 1.52D-09 XBig12= 3.23D+02 4.19D+00. 63 vectors produced by pass 2 Test12= 1.01D-14 1.52D-09 XBig12= 1.47D+00 2.37D-01. 63 vectors produced by pass 3 Test12= 1.01D-14 1.52D-09 XBig12= 1.58D-03 5.05D-03. 56 vectors produced by pass 4 Test12= 1.01D-14 1.52D-09 XBig12= 4.49D-07 6.48D-05. 9 vectors produced by pass 5 Test12= 1.01D-14 1.52D-09 XBig12= 6.18D-11 7.74D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.52D-09 XBig12= 9.64D-15 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.61D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.307 -1.439 142.478 -5.069 1.141 89.834 389.771 -7.089 375.617 -22.126 5.036 197.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851S 2018-04-25T06:15:27.000+02:00 -100.74581 -100.74569 -88.28449 -18.77534 -18.77491 -10.05233 -9.96984 -9.94497 -9.92921 -9.92885 -9.92826 -9.92557 -9.92533 -9.22430 -9.22417 -7.87745 -7.05062 -7.05050 -7.03632 -7.03620 -7.03572 -7.03557 -5.89769 -5.89535 -5.89400 -0.97184 -0.88518 -0.85306 -0.80340 -0.78701 -0.73997 -0.69573 -0.67557 -0.64075 -0.58566 -0.56819 -0.54636 -0.48371 -0.46200 -0.46017 -0.45043 -0.43540 -0.43235 -0.41732 -0.40248 -0.39446 -0.39373 -0.38008 -0.34402 -0.32919 -0.32523 -0.31999 -0.31155 -0.30940 -0.29828 -0.26811 -0.25310 -0.25097 -0.24455 -0.24275 -0.22885 -0.12226 -0.09183 -0.05921 -0.05686 -0.05154 -0.04842 -0.01294 0.02521 0.06803 0.08062 0.09385 0.10686 0.11789 0.12071 0.13495 0.14103 0.14318 0.16457 0.20464 0.21235 0.23619 0.24745 0.25583 0.26212 0.26357 0.27270 0.28838 0.29765 0.31652 0.32803 0.33655 0.33956 0.35287 0.35700 0.37620 0.38036 0.38512 0.40472 0.41755 0.44563 0.44880 0.46306 0.47718 0.50683 0.52047 0.55249 0.57242 0.58058 0.59217 0.59766 0.61935 0.62706 0.63726 0.65605 0.66823 0.68071 0.69248 0.69678 0.71213 0.75141 0.75207 0.76637 0.78952 0.80366 0.81223 0.84733 0.88420 0.88876 0.89890 0.91998 0.92186 0.95482 1.01513 1.03090 1.08528 1.10123 1.13144 1.16622 1.19852 1.27220 1.27975 1.36857 1.45778 1.47904 5.08337 5.09165 5.13968 5.82606 5.83781 5.85910 5.86619 5.86802 5.88257 7.23863 8.53904 8.65381 22.28002 22.41788 22.49821 22.53084 22.58306 22.63942 22.65241 22.75204 41.39880 41.41827 191.46004 217.40128 217.52881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O C C C C C C C C H H H H H H H H 0.080815 0.081811 0.967705 -0.531223 -0.530588 -0.761006 0.517799 -0.624986 -0.336936 -0.349872 -0.215272 -0.214142 -0.222673 0.279634 0.285084 0.377720 0.244003 0.245319 0.235183 0.235293 0.236330 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 Cl S O O C C C C C C C C 0.080815 0.081811 0.967705 -0.531223 -0.530588 -0.196287 0.517799 -0.247266 -0.092933 -0.104553 0.019912 0.021151 0.013657 0.00000 -5.82868783e-01 1.22376728e-01 -1.39700724e+00 2.15307198e+02 -1.43885960e+00 1.42477841e+02 -5.06867796e+00 1.14121702e+00 8.98340607e+01 -10.2108 -5.2387 -0.0021 0.0013 0.0018 4.3280 7.5537 24.9643 36.2179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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