Gaussian 09 GINC-KIMIK2029 CBGUSER 000099734 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.4326999999999 0 1 AuxInfo=1/0/N:12,8,9,11,7,6,10,1,2,3,5,4/E:(2,3)(8,9,10)/CRV:1.2,4.2/rA:21ClClClOOCCCCCC2C2HHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s11;s7;s8;s8;s8;s9;s9;s9;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12721.inp" -scrdir="/scratch/" chk=000099734.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 10 10 10 6 7 7 20 8 9 11 10 13 14 15 16 17 18 19 12 21 1.7935 1.7916 1.7937 1.4284 1.4303 1.4287 0.9722 1.5276 1.5283 1.4736 1.5407 1.0947 1.0961 1.0968 1.0957 1.096 1.096 1.0969 1.2009 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 4 8 8 9 4 4 4 5 5 10 6 6 6 14 14 15 6 6 6 17 17 18 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 20 8 9 11 9 11 11 5 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 3 7 3 7 7 112.3169 107.8043 107.3534 108.5129 109.4334 110.5205 110.2938 110.6445 111.3868 109.3583 110.3526 110.7349 107.7713 107.1394 110.8145 110.9567 111.9494 106.4291 108.4955 107.985 111.3249 113.2019 110.7472 107.7094 107.9385 105.6168 108.6639 108.0875 110.2223 108.5875 111.0269 110.1779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 6 11 6 11 11 12 11 12 12 21 12 21 2 20 2 20 -1 -1 -2 -2 179.9328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9481 179.9796 179.9952 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 7 7 7 6 6 6 20 20 20 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 13 13 13 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 9 11 5 10 13 4 10 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 3 1 2 3 1 2 3 -179.7097 60.8223 -60.002 57.9088 -179.3663 -61.7539 89.7783 -32.1529 -149.0399 -59.2865 58.7224 179.4414 58.8882 176.897 -62.384 -178.4433 -60.4344 60.2845 45.5612 -75.9467 165.6567 -71.9023 166.5899 48.1932 165.6341 44.1262 -74.2704 56.8912 -63.5711 176.0919 -179.9961 59.5416 -60.7954 -62.7206 176.8172 56.4801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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= 5253 NPrTT= 25029 LenC2= 4763 LenP2D= 15247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.17D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00400 0.00657 0.00821 0.01028 0.01702 0.02944 0.03606 0.05491 0.05651 0.05696 0.05741 0.05794 0.05832 0.06481 0.07033 0.07391 0.08078 0.08633 0.08731 0.09195 0.10950 0.14765 0.15833 0.16001 0.16014 0.16047 0.16049 0.16494 0.17785 0.18695 0.20010 0.21786 0.22602 0.23512 0.25045 0.26223 0.26514 0.27103 0.29095 0.29624 0.29644 0.33230 0.34033 0.34052 0.34117 0.34137 0.34146 0.34274 0.34416 0.35679 0.37924 0.40410 0.42164 0.52614 0.54066 1.03557 RFO step: Lambda=-9.98794513D-08. 1 2 0.00114707 0.00000061 0.00000042 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.50365 3.52117 3.51221 2.86626 2.72276 2.71838 1.87960 2.91626 2.91952 2.80470 2.95405 2.08855 2.08433 2.08224 2.08498 2.08750 2.08371 2.08519 2.32951 2.03114 2.04705 1.90545 1.78869 1.95003 1.90136 1.95550 1.92346 1.93903 1.98912 1.83601 1.97802 1.95679 1.82521 1.87878 1.91206 1.91938 1.92440 1.89777 1.91006 1.89990 1.92221 1.94889 1.90341 1.91761 1.88952 1.88075 1.91638 1.89401 1.92829 1.90052 1.92567 1.89837 3.16657 3.13484 3.18541 3.12826 2.79554 0.69882 -1.45009 1.03407 -3.09872 -1.05078 0.87812 -1.20511 3.04748 -1.12686 0.95799 3.05320 0.96606 3.05092 -1.13706 3.13468 -1.06365 1.03156 0.96372 -1.17178 3.03488 -1.03219 3.11550 1.03898 3.09108 0.95558 -1.12094 1.01963 -1.10278 3.09682 -3.09262 1.06816 -1.01543 -1.09459 3.06618 0.98260 0.00000 0.00004 0.00007 0.00000 0.00007 -0.00004 -0.00001 0.00006 0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00017 0.00014 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00012 0.00008 0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00005 -0.00002 -0.00003 -0.00005 -0.00002 0.00017 -0.00003 -0.00017 -0.00054 -0.00051 -0.00053 0.00014 0.00023 0.00019 -0.00014 -0.00017 -0.00027 -0.00007 -0.00007 -0.00008 -0.00011 -0.00011 -0.00011 -0.00007 -0.00007 -0.00008 0.00017 0.00015 0.00015 0.00022 0.00020 0.00020 0.00019 0.00016 0.00016 -0.00005 -0.00008 0.00000 -0.00002 -0.00004 0.00003 0.00009 0.00006 0.00014 0.00017 0.00011 0.00033 0.00003 0.00017 -0.00016 -0.00001 0.00021 0.00016 -0.00016 -0.00015 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00007 0.00002 0.00006 0.00003 -0.00004 0.00003 -0.00011 0.00008 0.00018 -0.00028 -0.00011 0.00022 0.00006 0.00003 -0.00018 -0.00001 -0.00009 0.00020 -0.00009 -0.00007 -0.00011 0.00010 0.00010 0.00008 -0.00019 0.00003 -0.00013 0.00008 -0.00003 0.00026 -0.00006 -0.00008 0.00015 -0.00006 0.00002 0.00002 0.00012 0.00018 0.00034 -0.00009 0.00044 0.00080 0.00034 -0.00169 -0.00165 -0.00148 0.00004 -0.00003 -0.00021 0.00008 0.00010 0.00009 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00060 -0.00058 -0.00083 -0.00034 -0.00032 -0.00057 -0.00015 -0.00013 -0.00038 -0.00034 -0.00038 -0.00034 -0.00026 -0.00030 -0.00025 -0.00025 -0.00029 -0.00024 0.00001 0.00025 0.00036 0.00003 0.00019 -0.00015 -0.00001 0.00023 0.00016 -0.00017 -0.00015 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00007 0.00002 0.00007 0.00004 0.00000 0.00006 -0.00013 0.00007 0.00019 -0.00029 -0.00009 0.00024 0.00006 0.00000 -0.00030 0.00007 -0.00005 0.00024 -0.00007 -0.00004 -0.00014 0.00007 0.00010 0.00007 -0.00017 0.00008 -0.00017 0.00006 -0.00004 0.00025 -0.00005 -0.00004 0.00020 -0.00007 -0.00002 -0.00003 0.00010 0.00035 0.00031 -0.00026 -0.00010 0.00029 -0.00019 -0.00155 -0.00142 -0.00129 -0.00010 -0.00020 -0.00048 0.00001 0.00003 0.00001 -0.00013 -0.00011 -0.00013 -0.00010 -0.00008 -0.00010 -0.00042 -0.00043 -0.00068 -0.00012 -0.00012 -0.00037 0.00004 0.00003 -0.00022 -0.00039 -0.00046 -0.00034 -0.00027 -0.00034 -0.00022 -0.00016 -0.00023 -0.00011 3.50366 3.52143 3.51257 2.86629 2.72295 2.71823 1.87958 2.91650 2.91968 2.80453 2.95391 2.08856 2.08434 2.08224 2.08495 2.08749 2.08364 2.08521 2.32958 2.03118 2.04705 1.90551 1.78856 1.95010 1.90155 1.95521 1.92337 1.93928 1.98918 1.83601 1.97771 1.95686 1.82516 1.87901 1.91199 1.91934 1.92426 1.89784 1.91016 1.89998 1.92204 1.94896 1.90324 1.91767 1.88947 1.88100 1.91633 1.89396 1.92850 1.90045 1.92566 1.89834 3.16667 3.13519 3.18572 3.12800 2.79544 0.69911 -1.45028 1.03253 -3.10014 -1.05207 0.87802 -1.20530 3.04700 -1.12685 0.95803 3.05322 0.96593 3.05081 -1.13719 3.13458 -1.06372 1.03146 0.96329 -1.17221 3.03421 -1.03230 3.11538 1.03861 3.09112 0.95561 -1.12115 1.01924 -1.10323 3.09648 -3.09289 1.06782 -1.01565 -1.09475 3.06596 0.98249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000021 0.004560 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 10 10 10 6 7 7 20 8 9 11 10 13 14 15 16 17 18 19 12 21 1.8541 1.8633 1.8586 1.5168 1.4408 1.4385 0.9946 1.5432 1.5449 1.4842 1.5632 1.1052 1.103 1.1019 1.1033 1.1047 1.1027 1.1034 1.2327 1.0748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 7 4 4 4 8 8 9 4 4 4 5 5 10 6 6 6 14 14 15 6 6 6 17 17 18 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 20 8 9 11 9 11 11 5 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 3 7 3 7 7 117.2874 109.1743 102.4846 111.7287 108.9399 112.0421 110.2062 111.0985 113.9682 105.1955 113.3321 112.1159 104.5768 107.646 109.5528 109.9725 110.2599 108.7341 109.4382 108.8565 110.1344 111.663 109.0575 109.8709 108.2613 107.7591 109.8004 108.5185 110.4831 108.8917 110.333 108.7684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 6 11 6 11 12 11 12 21 12 2 20 2 -1 -1 -2 181.4309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6129 182.5105 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 7 7 7 6 6 6 20 20 20 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 13 13 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 9 11 5 10 13 4 10 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 3 1 2 3 1 2 160.1729 40.0394 -83.0839 59.248 -177.5437 -60.2052 50.3123 -69.0475 174.6077 -64.5643 54.889 174.9357 55.3512 174.8046 -65.1487 179.604 -60.9426 59.104 55.2169 -67.1381 173.8861 -59.14 178.505 59.5293 177.1058 54.7508 -64.2249 58.4207 -63.1844 177.4348 -177.1939 61.201 -58.1798 -62.7155 175.6794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.4326999999999 AuxInfo=1/0/N:12,8,9,11,7,6,10,1,2,3,5,4/E:(2,3)(8,9,10)/CRV:1.2,4.2/rA:21ClClClOOCCCCCC2C2HHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s11;s7;s8;s8;s8;s9;s9;s9;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912607 0.000000 2.903735 2.911368 0.000000 3.018969 3.109963 4.015518 0.000000 4.028028 3.090172 3.086735 2.361657 0.000000 4.323595 4.407639 5.110908 1.428430 2.804787 0.000000 2.738727 2.750351 2.738156 1.430334 1.428700 2.374435 0.000000 5.062448 5.181299 6.381491 2.382377 4.196623 1.527619 3.691453 0.000000 4.573892 5.370671 5.303899 2.400529 3.405248 1.528326 2.831509 2.511220 0.000000 1.793516 1.791633 1.793709 2.424958 2.444062 3.723959 1.540665 4.798668 4.220451 0.000000 5.281320 4.632935 5.359542 2.369098 2.435231 1.473612 2.811417 2.463063 2.468884 4.218031 0.000000 6.212101 5.130635 5.834714 3.425167 2.749059 2.674522 3.599449 3.510477 3.517442 4.918402 1.200911 0.000000 2.911908 3.696605 2.853755 2.081659 2.047977 2.656070 1.094679 4.042792 2.468204 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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 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 Cl 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 H 1S|2S|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 0.74386 1.22398 0.97477 1.01090 1.09306 0.90211 1.80194 1.78241 1.80314 0.22694 0.22908 0.22690 0.91842 0.66370 0.93298 0.90178 0.47295 0.91904 0.74386 1.22398 0.97486 1.01056 1.09330 0.90503 1.80304 1.80077 1.78375 0.22676 0.22707 0.22894 0.93324 0.90267 0.68094 0.92526 0.86702 0.50683 0.74386 1.22397 0.97481 1.01077 1.09346 0.90127 1.79450 1.79746 1.79553 0.22782 0.22746 0.22769 0.82080 0.85945 0.83405 0.75662 0.78471 0.74820 1.13231 0.85936 0.94054 0.91414 0.97569 1.24343 1.22948 0.15661 0.39732 0.37833 1.13234 0.85938 0.95164 0.89158 1.25641 1.00504 1.19873 0.44755 0.24607 0.36567 1.17439 0.81389 0.75429 0.44344 0.74005 0.89876 0.91607 -0.03563 0.04934 0.01026 1.17449 0.81407 0.76050 0.43074 0.81410 0.74751 0.94701 -0.09868 0.04173 0.20709 1.17420 0.81423 0.72755 0.70377 0.91478 0.90524 0.91175 0.19850 0.18944 0.19969 1.17419 0.81426 0.72677 0.69848 0.93940 0.92762 0.87039 0.26623 0.21224 0.13401 1.17464 0.81362 0.70068 1.07190 0.89858 0.79330 0.79044 0.20370 0.25643 0.19586 1.17452 0.81380 0.76031 0.22077 0.81874 0.94542 0.80359 0.12839 -0.10445 0.14558 1.17448 0.81403 0.73570 0.56344 0.82502 0.96699 0.79581 0.23011 0.17481 0.25125 0.51743 0.21968 0.51160 0.25832 0.51082 0.24505 0.51101 0.26615 0.51073 0.24916 0.51496 0.24025 0.51130 0.24828 0.48944 0.15884 0.50562 0.21782 1.1717 0.0695 -0.5811 1.3097 -92.2953 -87.1677 -90.9822 3.0112 -0.1227 -4.1882 -2.1469 2.9807 -0.8338 3.0112 -0.1227 -4.1882 160.0643 -30.5755 -8.7381 59.2548 -5.2190 -4.2265 47.4626 -3.7294 3.9634 -0.3003 -2738.7564 -767.7202 -555.3692 4.4082 19.7467 -61.1879 -12.6155 9.0031 4.3878 -546.3603 -544.8410 -241.9451 3.1500 12.0842 8.8032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.4326999999999 AuxInfo=1/0/N:12,8,9,11,7,6,10,1,2,3,5,4/E:(2,3)(8,9,10)/CRV:1.2,4.2/rA:21ClClClOOCCCCCC2C2HHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s11;s7;s8;s8;s8;s9;s9;s9;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041382 0.000000 3.013427 3.028017 0.000000 3.021088 3.081184 4.045329 0.000000 4.122918 3.187512 3.115241 2.414372 0.000000 4.386093 4.475366 5.308828 1.516760 3.022293 0.000000 2.812394 2.817778 2.787030 1.440822 1.438505 2.525930 0.000000 4.755493 5.174139 6.383182 2.386230 4.458589 1.543220 3.720824 0.000000 4.845626 5.469015 5.479005 2.534257 3.329945 1.544944 2.905842 2.560839 0.000000 1.854051 1.863324 1.858580 2.387540 2.491212 3.825939 1.563218 4.704091 4.364326 0.000000 5.458986 4.715924 5.867069 2.442272 3.042400 1.484182 3.201242 2.483253 2.498093 4.501958 0.000000 6.492021 5.263076 6.594823 3.527885 3.611540 2.716119 4.131434 3.533377 3.584902 5.348998 1.232724 0.000000 2.989338 3.783196 2.894893 2.135148 2.022637 2.848246 1.105215 4.033560 2.627523 2.170851 3.739879 4.744611 0.000000 4.332178 5.398532 6.328248 2.640056 4.871752 2.176563 3.864635 1.102982 2.765754 4.682378 3.434561 4.564170 3.980794 0.000000 4.777060 4.807035 6.518865 2.559786 4.708011 2.181121 3.996687 1.101876 3.510545 4.724181 2.743547 3.600508 4.548502 1.792033 0.000000 5.832702 6.187872 7.360002 3.375622 5.191154 2.185873 4.628750 1.103323 2.855098 5.738327 2.733903 3.578297 4.856606 1.801073 1.793681 0.000000 4.392755 5.641235 5.372716 2.752707 3.839405 2.186791 3.056152 2.805632 1.104659 4.300100 3.451169 4.609056 2.518235 2.555257 3.787571 3.223286 0.000000 5.045955 5.419659 5.041746 2.869006 2.761414 2.204632 2.716076 3.526137 1.102652 4.245100 2.740631 3.639163 2.317505 3.793830 4.361152 3.850406 1.806696 0.000000 5.882803 6.456115 6.565085 3.475661 4.248926 2.172021 3.978705 2.791593 1.103434 5.450259 2.774943 3.675454 3.713303 3.087127 3.815580 2.638872 1.789341 1.782032 0.000000 4.442174 2.801453 3.556358 2.561454 0.994641 3.196212 1.999619 4.516375 3.873376 2.747145 2.880591 3.217778 2.864063 5.078167 4.552273 5.241921 4.488957 3.451156 4.711143 0.000000 7.442289 5.911227 7.335049 4.536271 4.332011 3.790849 5.045649 4.529443 4.589471 6.191804 2.307505 1.074834 5.689172 5.588617 4.499931 4.469834 5.641715 4.545357 4.585277 3.819092 0.000000 0.9298092 0.3928091 0.3657366 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= 158 158 159 159 159 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 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= 5253 NPrTT= 25029 LenC2= 4729 LenP2D= 15039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.47D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1801.58714803568 -1798.70338373548 2.883764300205 -1801.65480117165 -2.951417436169 -1801.82858597693 -0.173784805286 -1801.84337320838 -0.014787231448 -1801.84687103903 -0.003497830652 -1801.84741330133 -0.000542262302 -1801.84753416852 -0.000120867186 -1801.84755276747 -0.000018598951 -1801.84767007492 -0.000117307452 -1801.84767021635 -0.000000141434 -1801.84767018846 0.000000027895 -1801.84767034462 -0.000000156164 -1801.84767036936 -0.000000024738 -1801.84767037250 -0.000000003142 -1801.84767037261 -0.000000000102 -1801.84767037262 -0.000000000015 -1801.84767037 17 1.796921981714e+03 -6.439655009012e+03 1.753752663174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.60982028e-01 2.73347678e-02 -2.28623690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004890354 0.029374788 -0.002751750 -0.000871911 -0.012562317 0.031983627 -0.014841567 -0.017629799 -0.019777003 -0.035316273 0.009776181 0.023757734 -0.015716118 0.001072703 -0.025229282 0.028574899 -0.002158231 -0.010867442 -0.006532363 -0.004346253 -0.002712283 -0.002076415 0.005772331 0.010130787 0.009818625 0.001760236 -0.016363474 0.012803132 0.011447859 -0.003884087 0.000815396 0.046414077 -0.002332204 0.029415830 -0.048691488 0.008502783 0.000032848 -0.001696837 -0.007276874 -0.002531668 0.005080727 -0.003395496 -0.000779782 -0.003598916 0.003717622 0.003209127 -0.002456791 -0.003060363 -0.002376410 0.005950748 0.002705517 -0.001714956 -0.005003321 -0.001958779 0.004551915 0.000942431 0.000222126 -0.003046295 -0.012886668 0.018375946 0.001472341 -0.006561459 0.000212895 0.048691488 0.014852408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1801.88046215465 -1801.88052401849 -0.000061863842 -1801.88052365806 0.000000360430 -1801.88074783548 -0.000224177420 -1801.88074608179 0.000001753686 -1801.88074834027 -0.000002258479 -1801.88074835444 -0.000000014167 -1801.88074838076 -0.000000026320 -1801.88074838151 -0.000000000748 -1801.88074838155 -0.000000000040 -1801.88074838157 -0.000000000020 -1801.88074838 11 1.795961091010e+03 -6.376131286194e+03 1.722732196452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -100.726960 -100.724774 -100.724686 -18.793914 -18.793489 -10.081468 -10.040942 -10.007092 -9.925818 -9.919022 -9.909329 -9.902045 -9.205606 -9.203480 -9.203397 -7.032104 -7.030186 -7.030113 -7.017604 -7.016955 -7.015280 -7.015144 -7.014804 -7.014764 -1.001368 -0.936909 -0.857851 -0.767597 -0.765995 -0.757058 -0.681935 -0.667424 -0.642768 -0.574820 -0.562210 -0.519524 -0.475526 -0.471137 -0.458598 -0.433388 -0.422273 -0.412732 -0.396399 -0.377701 -0.356420 -0.351460 -0.345638 -0.331889 -0.308300 -0.307643 -0.300967 -0.291154 -0.285910 -0.281928 -0.271492 -0.268110 -0.257641 -0.247884 -0.242303 -0.091555 -0.052398 -0.047472 -0.021842 -0.004280 0.043560 0.074616 0.081051 0.087310 0.096344 0.108751 0.124840 0.134953 0.139047 0.149407 0.161114 0.167552 0.170636 0.180753 0.191667 0.195477 0.211334 0.263180 0.272987 0.282884 0.298044 0.307016 0.309443 0.324141 0.335035 0.338804 0.354116 0.367177 0.380056 0.381176 0.413804 0.429805 0.457709 0.476969 0.500816 0.551824 0.558308 0.573066 0.584343 0.587766 0.607908 0.644577 0.667460 0.669069 0.681998 0.715675 0.725345 0.729427 0.794758 0.803056 0.832208 0.852018 0.873839 0.881552 0.908212 0.921735 0.938354 0.948229 0.969262 0.993380 1.016758 1.018978 1.045069 1.082556 1.092511 1.120162 1.142135 1.208216 1.223391 1.257294 1.280388 1.319259 1.637074 1.790344 5.848690 5.850057 5.870403 5.873249 5.890205 5.891486 5.897234 5.899514 5.902263 8.563894 8.711409 8.726001 22.338007 22.406082 22.507656 22.565254 22.613402 22.632337 22.750992 41.473366 41.542683 217.436447 217.593594 217.611195 137.016929 137.016933 137.016911 29.116390 29.117014 15.960642 15.961169 15.961866 15.950919 15.956073 15.955616 15.955503 21.398385 21.398262 21.398257 20.478654 20.478231 20.478251 20.497625 20.498650 20.497870 20.497914 20.498546 20.498489 2.349506 2.684362 2.321804 3.139868 2.936931 1.892572 1.810954 1.961861 1.470951 1.655320 2.100336 1.718748 1.497426 1.545609 1.664131 1.303396 2.015340 1.717664 1.568261 1.395868 1.174333 1.340795 1.682646 1.242107 2.300167 2.319372 2.258805 2.268504 2.387901 2.389615 2.207458 2.609363 1.536010 1.589381 2.318084 3.045076 2.575677 2.648967 1.794743 1.402443 1.582441 1.662149 1.841386 1.348589 1.392237 1.313417 1.893330 1.273391 1.883234 2.210017 1.172857 1.333002 1.367149 1.292609 1.252547 1.508550 1.632554 1.454475 1.500141 1.645567 1.850952 1.783060 1.670051 1.211712 1.724719 1.914839 1.736290 2.129136 2.535048 2.516849 1.797664 1.926043 1.887969 2.132727 1.945426 2.904862 2.044693 2.220981 2.695318 3.097491 2.631920 2.732866 2.747878 2.855174 2.988571 3.047618 3.276967 3.112540 2.881713 2.952828 3.580184 2.998055 3.144497 3.086509 3.134765 3.205970 3.148146 3.273172 3.049554 2.961545 3.514593 2.941553 2.793269 2.800657 2.698827 2.629905 2.778507 3.077269 3.164406 2.772154 3.228305 3.480347 5.077020 5.189655 16.523583 16.522715 16.541378 16.531388 16.519437 16.535432 16.519658 16.573691 16.558914 34.751790 34.793368 34.804000 57.387703 57.396902 57.378868 57.397529 57.398671 57.374149 57.441977 105.848630 105.846190 561.645719 561.817981 561.836629 1.795961091010D+03 PT1523.700S 2017-06-27T23:30:02.000+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 Cl O O C C C C C C C H H H H H H H H H 0.172037 0.162111 0.177544 -0.227209 -0.354427 0.235160 0.161440 -0.739152 -0.763592 -0.899137 0.293329 -0.531635 0.262889 0.230077 0.244125 0.222843 0.240110 0.244791 0.240420 0.351720 0.276557 0.00000 -10.08147 -10.04094 -10.00709 -9.92582 -9.91902 -9.90933 -9.90204 -9.20561 -9.20348 -9.20340 -7.03210 -7.03019 -7.03011 -7.01760 -7.01695 -7.01528 -7.01514 -7.01480 -7.01476 -1.00137 -0.93691 -0.85785 -0.76760 -0.76599 -0.75706 -0.68193 -0.66742 -0.64277 -0.57482 -0.56221 -0.51952 -0.47553 -0.47114 -0.45860 -0.43339 -0.42227 -0.41273 -0.39640 -0.37770 -0.35642 -0.35146 -0.34564 -0.33189 -0.30830 -0.30764 -0.30097 -0.29115 -0.28591 -0.28193 -0.27149 -0.26811 -0.25764 -0.24788 -0.24230 -0.09155 -0.05240 -0.04747 -0.02184 -0.00428 0.04356 0.07462 0.08105 0.08731 0.09634 0.10875 0.12484 0.13495 0.13905 0.14941 0.16111 0.16755 0.17064 0.18075 0.19167 0.19548 0.21133 0.26318 0.27299 0.28288 0.29804 0.30702 0.30944 0.32414 0.33504 0.33880 0.35412 0.36718 0.38006 0.38118 0.41380 0.42980 0.45771 0.47697 0.50082 0.55182 0.55831 0.57307 0.58434 0.58777 0.60791 0.64458 0.66746 0.66907 0.68200 0.71568 0.72535 0.72943 0.79476 0.80306 0.83221 0.85202 0.87384 0.88155 0.90821 0.92173 0.93835 0.94823 0.96926 0.99338 1.01676 1.01898 1.04507 1.08256 1.09251 1.12016 1.14213 1.20822 1.22339 1.25729 1.28039 1.31926 1.63707 1.79034 5.84869 5.85006 5.87040 5.87325 5.89021 5.89149 5.89723 5.89951 5.90226 8.56389 8.71141 8.72600 22.33801 22.40608 22.50766 22.56525 22.61340 22.63234 22.75099 41.47337 41.54268 217.43645 217.59359 217.61120 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 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 -100.72696 -100.72477 -100.72469 -18.79391 -18.79349 -10.08147 -10.04094 -10.00709 -9.92582 -9.91902 -9.90933 -9.90204 -9.20561 -9.20348 -9.20340 -7.03210 -7.03019 -7.03011 -7.01760 -7.01695 -7.01528 -7.01514 -7.01480 -7.01476 -1.00137 -0.93691 -0.85785 -0.76760 -0.76599 -0.75706 -0.68193 -0.66742 -0.64277 -0.57482 -0.56221 -0.51952 -0.47553 -0.47114 -0.45860 -0.43339 -0.42227 -0.41273 -0.39640 -0.37770 -0.35642 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-0.00931 -0.01271 -0.56007 -0.92959 -0.55944 0.23407 0.68847 -0.07588 0.13132 0.71685 0.03230 -0.09501 -0.09315 -0.05845 0.22610 -0.37658 0.12231 0.09676 -3.58447 0.36045 -0.02299 -0.00284 -0.00757 0.00880 -0.01724 -0.01166 -0.00435 0.01335 -0.00727 -0.00340 -0.02427 -0.00084 -0.01931 -0.08012 0.04799 -0.01536 0.09740 0.02976 0.13352 -0.13117 0.01322 -0.00567 -0.00460 -0.00010 -0.00388 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 Cl 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 H 1S 2S 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 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 Cl 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 H 1S|2S|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 0.97483 1.01124 1.09519 0.90748 1.80301 1.78133 1.80223 0.22708 0.22942 0.22723 0.92933 0.64633 0.91848 0.93639 0.50407 0.92232 0.74387 1.22397 0.97491 1.01098 1.09438 0.91146 1.80325 1.79667 1.78665 0.22709 0.22781 0.22894 0.93194 0.84581 0.71457 0.94689 0.81156 0.62299 0.74387 1.22396 0.97491 1.01101 1.09571 0.90704 1.79125 1.80092 1.79439 0.22843 0.22734 0.22805 0.77499 0.90169 0.81617 0.72080 0.88386 0.75923 1.13243 0.85927 0.94684 0.92712 0.94456 1.29446 1.16402 0.17893 0.44520 0.36332 1.13236 0.85942 0.95024 0.89868 1.32050 0.98337 1.13877 0.50813 0.22611 0.35666 1.17454 0.81388 0.75407 0.49034 0.69858 0.88335 0.91243 -0.00090 0.04525 0.00846 1.17457 0.81408 0.76335 0.44788 0.79621 0.77378 0.90917 -0.06480 0.09590 0.18010 1.17424 0.81426 0.72824 0.70620 0.91879 0.88538 0.90971 0.19253 0.17009 0.19492 1.17422 0.81430 0.72573 0.71391 0.93586 0.93283 0.85259 0.24074 0.21946 0.12615 1.17492 0.81353 0.71421 1.03920 0.85168 0.74855 0.76530 0.17236 0.20406 0.18501 1.17458 0.81390 0.76283 0.25983 0.82328 0.91256 0.79765 0.11438 -0.04984 0.14473 1.17453 0.81408 0.74123 0.57082 0.80919 0.93672 0.80561 0.22743 0.18390 0.25200 0.51222 0.22480 0.50871 0.26194 0.50769 0.24449 0.50793 0.27822 0.50821 0.26250 0.50880 0.22723 0.50728 0.25350 0.47529 0.15615 0.49839 0.21648 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 Cl O O C C C C C C C H H H H H H H H H 0.116208 0.096264 0.116373 -0.256159 -0.374236 0.219997 0.109749 -0.694352 -0.735788 -0.668823 0.246087 -0.515499 0.262982 0.229356 0.247815 0.213849 0.229288 0.263971 0.239218 0.368567 0.285132 0.00000 1.18115716e+00 1.08794256e-01 -2.49461712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0022 0.2765 -0.6341 3.0809 -92.3496 -86.1987 -92.9476 -0.0605 0.6192 -5.3160 -1.8510 4.2999 -2.4489 -0.0605 0.6192 -5.3160 180.0570 -39.4587 -30.6573 69.0977 -14.0090 -11.9977 52.4314 -3.6339 0.1810 -2.5656 -2919.8587 -775.3284 -625.3672 33.1852 71.8906 -14.0512 -24.7328 48.0591 -10.5828 -572.7157 -588.4908 -253.2364 -13.1690 28.1252 22.7696 0 -1801.8807484 9.221E-9 4.554E-5 -1.3761667,3.196881,-1.8207143,-0.0449562,0.4603416,-3.9523456 C01 [X(C7H9Cl3O2)] 1.1811572 0.1087943 -0.2494617 @ -0.000009641 -0.000009592 -0.000000024 -0.000005628 -0.000018525 0.000036691 -0.000051340 -0.000026871 -0.000039887 0.000052328 0.000097644 0.000015454 0.000001609 0.000034754 0.000027217 -0.000013913 -0.000179950 -0.000001408 -0.000133379 -0.000119428 -0.000029187 0.000040112 0.000072168 0.000032492 -0.000010875 0.000002892 -0.000073703 0.000105126 0.000047428 -0.000005957 -0.000027212 0.000102841 -0.000005302 0.000008949 -0.000035434 0.000028230 0.000032634 0.000012486 0.000006782 -0.000010364 0.000002115 -0.000011148 -0.000005297 0.000006345 -0.000004631 -0.000015296 -0.000007058 -0.000010829 0.000001645 -0.000007432 0.000006301 0.000000574 0.000013373 0.000013413 0.000011465 0.000011557 0.000016151 0.000010608 -0.000000685 -0.000009910 0.000017893 0.000001372 0.000009256 222.4326999999999 AuxInfo=1/0/N:12,8,9,11,7,6,10,1,2,3,5,4/E:(2,3)(8,9,10)/CRV:1.2,4.2/rA:21ClClClOOCCCCCC2C2HHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s11;s7;s8;s8;s8;s9;s9;s9;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000099734 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.4326999999999 0 1 AuxInfo=1/0/N:12,8,9,11,7,6,10,1,2,3,5,4/E:(2,3)(8,9,10)/CRV:1.2,4.2/rA:21ClClClOOCCCCCC2C2HHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s11;s7;s8;s8;s8;s9;s9;s9;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29639.inp" -scrdir="/scratch/" chk=000099734-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 000099734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000180 0.000053 0.041004 0.011132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.538075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.5572964659 162 360 162 59 59 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 0 222.4326999999999 AuxInfo=1/0/N:12,8,9,11,7,6,10,1,2,3,5,4/E:(2,3)(8,9,10)/CRV:1.2,4.2/rA:21ClClClOOCCCCCC2C2HHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s11;s7;s8;s8;s8;s9;s9;s9;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041381 0.000000 3.013427 3.028016 0.000000 3.021087 3.081184 4.045329 0.000000 4.122917 3.187512 3.115241 2.414372 0.000000 4.386093 4.475366 5.308828 1.516760 3.022293 0.000000 2.812394 2.817777 2.787030 1.440822 1.438505 2.525931 0.000000 4.755493 5.174140 6.383183 2.386230 4.458589 1.543220 3.720825 0.000000 4.845625 5.469015 5.479005 2.534257 3.329945 1.544944 2.905842 2.560839 0.000000 1.854050 1.863323 1.858580 2.387540 2.491212 3.825940 1.563218 4.704092 4.364326 0.000000 5.458985 4.715925 5.867070 2.442272 3.042400 1.484181 3.201243 2.483253 2.498092 4.501959 0.000000 6.492020 5.263076 6.594823 3.527885 3.611539 2.716119 4.131434 3.533377 3.584902 5.348998 1.232725 0.000000 2.989337 3.783196 2.894893 2.135147 2.022637 2.848246 1.105215 4.033560 2.627523 2.170852 3.739879 4.744611 0.000000 4.332178 5.398533 6.328249 2.640056 4.871752 2.176563 3.864635 1.102982 2.765754 4.682379 3.434561 4.564170 3.980793 0.000000 4.777061 4.807036 6.518865 2.559786 4.708011 2.181122 3.996688 1.101876 3.510545 4.724181 2.743547 3.600507 4.548502 1.792034 0.000000 5.832702 6.187872 7.360002 3.375622 5.191154 2.185873 4.628750 1.103323 2.855098 5.738328 2.733903 3.578298 4.856606 1.801072 1.793682 0.000000 4.392755 5.641235 5.372716 2.752706 3.839405 2.186790 3.056153 2.805632 1.104659 4.300100 3.451169 4.609056 2.518235 2.555256 3.787571 3.223285 0.000000 5.045954 5.419658 5.041747 2.869005 2.761414 2.204631 2.716076 3.526137 1.102651 4.245101 2.740630 3.639163 2.317505 3.793829 4.361152 3.850406 1.806696 0.000000 5.882803 6.456115 6.565085 3.475661 4.248926 2.172021 3.978705 2.791594 1.103435 5.450260 2.774942 3.675454 3.713303 3.087126 3.815580 2.638871 1.789341 1.782031 0.000000 4.442173 2.801453 3.556358 2.561454 0.994640 3.196212 1.999618 4.516375 3.873376 2.747145 2.880592 3.217778 2.864062 5.078166 4.552273 5.241922 4.488957 3.451156 4.711143 0.000000 7.442289 5.911227 7.335049 4.536271 4.332011 3.790849 5.045649 4.529443 4.589471 6.191804 2.307505 1.074834 5.689172 5.588616 4.499930 4.469834 5.641715 4.545357 4.585277 3.819093 0.000000 C7H9Cl3O2 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 0 222.4326999999999 AuxInfo=1/0/N:12,8,9,11,7,6,10,1,2,3,5,4/E:(2,3)(8,9,10)/CRV:1.2,4.2/rA:21ClClClOOCCCCCC2C2HHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s11;s7;s8;s8;s8;s9;s9;s9;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9298094 0.3928091 0.3657366 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= 5253 NPrTT= 25029 LenC2= 4729 LenP2D= 15039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.47D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1801.64029263108 -1801.15196467326 0.488327957813 -1801.77446893250 -0.622504259241 -1801.85564291659 -0.081173984090 -1801.86513775562 -0.009494839032 -1801.87854458904 -0.013406833417 -1801.88006079623 -0.001516207183 -1801.88050181404 -0.000441017818 -1801.88052847758 -0.000026663538 -1801.88053036113 -0.000001883548 -1801.88075498499 -0.000224623863 -1801.88075503143 -0.000000046437 -1801.88075515217 -0.000000120745 -1801.88075540995 -0.000000257771 -1801.88075542986 -0.000000019911 -1801.88075543312 -0.000000003267 -1801.88075543336 -0.000000000233 -1801.88075543339 -0.000000000038 -1801.88075543339 0.000000000005 -1801.88075543 19 1.795961023053e+03 -6.376131207281e+03 1.722732132328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337956. 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= 13203 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= 9.21D-15 1.52D-09 XBig12= 1.73D+02 3.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.21D-15 1.52D-09 XBig12= 4.54D+01 1.16D+00. 63 vectors produced by pass 2 Test12= 9.21D-15 1.52D-09 XBig12= 5.91D-01 1.17D-01. 63 vectors produced by pass 3 Test12= 9.21D-15 1.52D-09 XBig12= 7.94D-04 2.93D-03. 44 vectors produced by pass 4 Test12= 9.21D-15 1.52D-09 XBig12= 1.10D-07 3.70D-05. 6 vectors produced by pass 5 Test12= 9.21D-15 1.52D-09 XBig12= 1.90D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 9.21D-15 1.52D-09 XBig12= 6.66D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.522 8.001 118.323 9.716 5.127 95.065 164.290 25.032 229.584 24.616 12.203 169.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT808.300S 2017-06-27T23:34:04.000+02:00 -100.72696 -100.72478 -100.72469 -18.79392 -18.79349 -10.08147 -10.04094 -10.00710 -9.92582 -9.91902 -9.90933 -9.90204 -9.20560 -9.20349 -9.20340 -7.03210 -7.03019 -7.03012 -7.01760 -7.01695 -7.01529 -7.01515 -7.01481 -7.01476 -1.00137 -0.93691 -0.85785 -0.76760 -0.76600 -0.75706 -0.68194 -0.66742 -0.64277 -0.57482 -0.56221 -0.51953 -0.47553 -0.47114 -0.45860 -0.43339 -0.42227 -0.41273 -0.39640 -0.37770 -0.35642 -0.35146 -0.34564 -0.33189 -0.30830 -0.30764 -0.30097 -0.29116 -0.28591 -0.28193 -0.27149 -0.26811 -0.25764 -0.24788 -0.24230 -0.09156 -0.05240 -0.04747 -0.02185 -0.00428 0.04356 0.07462 0.08105 0.08731 0.09634 0.10875 0.12483 0.13495 0.13905 0.14941 0.16111 0.16756 0.17064 0.18075 0.19167 0.19548 0.21133 0.26319 0.27299 0.28289 0.29804 0.30701 0.30945 0.32414 0.33504 0.33882 0.35414 0.36720 0.38006 0.38118 0.41381 0.42978 0.45770 0.47697 0.50082 0.55182 0.55830 0.57307 0.58435 0.58777 0.60791 0.64458 0.66746 0.66907 0.68203 0.71569 0.72536 0.72943 0.79476 0.80306 0.83220 0.85202 0.87384 0.88154 0.90821 0.92173 0.93835 0.94822 0.96927 0.99338 1.01676 1.01898 1.04507 1.08255 1.09251 1.12016 1.14214 1.20822 1.22339 1.25729 1.28039 1.31926 1.63707 1.79034 5.84869 5.85006 5.87040 5.87325 5.89022 5.89148 5.89724 5.89951 5.90226 8.56389 8.71141 8.72600 22.33801 22.40608 22.50766 22.56525 22.61340 22.63233 22.75099 41.47336 41.54268 217.43644 217.59359 217.61119 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 Cl O O C C C C C C C H H H H H H H H H 0.116147 0.096230 0.116363 -0.256127 -0.374227 0.219920 0.109684 -0.694327 -0.735747 -0.668701 0.246112 -0.515516 0.262998 0.229348 0.247814 0.213845 0.229285 0.263980 0.239215 0.368571 0.285132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O C C C C C C C 0.116147 0.096230 0.116363 -0.256127 -0.005656 0.219920 0.372682 -0.003320 -0.003267 -0.668701 0.246112 -0.230384 0.00000 -1.18517588e+00 1.36552328e-01 2.14177829e-01 1.14522101e+02 8.00053026e+00 1.18323393e+02 9.71561563e+00 5.12729832e+00 9.50646616e+01 0.0017 0.0018 0.0019 4.0791 7.7108 10.0969 31.9098 45.3363 87.1098 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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