Gaussian 09 GINC-KIMIK2027 CBGUSER 000149399 EM64L-G09RevD.01 30-Jul-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 122.9375 0 1 AuxInfo=1/0/N:6,4,5,2,1,3/rA:10ClClOCCCHHHH/rB:;;s3;s1s3s4;s2s4;s4;s5;s6;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2343.inp" -scrdir="/scratch/" chk=000149399.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 000149399 1 2 3 4 5 6 7 8 9 10 35 35 16 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 1 1 1 1 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 1 2 3 3 4 4 4 5 6 6 5 6 4 5 5 6 7 8 9 10 1.742 1.7748 1.4299 1.4332 1.4967 1.4898 1.0807 1.0804 1.0938 1.0947 estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 6 1 1 1 3 4 2 2 2 4 4 9 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 3 4 8 8 8 4 9 10 9 10 10 113.3842 118.8822 119.8114 120.0463 114.3863 118.914 119.6299 111.5877 117.9112 120.9642 110.0598 108.1286 107.5239 110.5809 112.1595 108.2503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 3 3 3 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 1 8 1 8 2 9 10 2 9 10 2 9 10 151.6386 5.0345 -0.143 -146.7471 -126.4733 114.1243 -6.8147 -60.4658 -179.8682 59.1927 92.8297 -26.5727 -147.5118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 10 10 10 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= 1378 NPrTT= 6464 LenC2= 1293 LenP2D= 4540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.57D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.02098 0.02711 0.04653 0.05445 0.06209 0.10363 0.13268 0.15669 0.16057 0.16235 0.19547 0.21021 0.22541 0.25396 0.26487 0.31318 0.32948 0.34359 0.34382 0.35167 0.35958 0.36267 0.39244 RFO step: Lambda=-1.24493262D-07. 1 2 0.00073873 0.00000031 0.00000109 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.49221 3.56970 2.92051 2.76864 2.81441 2.84663 2.07131 2.06746 2.07744 2.07730 1.98868 1.97325 2.12772 2.05002 2.04788 2.04463 2.07720 1.91433 2.04272 2.15925 1.89663 1.84602 1.86247 1.95742 1.96243 1.93219 2.66042 0.10483 -0.11347 -2.66906 -2.82289 1.42579 -0.76515 -1.67708 2.57159 0.38066 1.09723 -0.93728 -3.12822 -0.00016 0.00007 0.00002 0.00007 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00003 -0.00008 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00020 -0.00010 0.00052 -0.00004 -0.00013 0.00004 -0.00001 -0.00001 -0.00001 0.00019 -0.00020 0.00008 -0.00014 -0.00002 0.00001 -0.00003 0.00014 -0.00027 0.00011 0.00000 -0.00004 -0.00006 -0.00008 0.00003 0.00014 -0.00028 -0.00077 -0.00004 -0.00053 -0.00113 -0.00104 -0.00119 -0.00075 -0.00065 -0.00080 -0.00101 -0.00091 -0.00106 -0.00054 0.00022 -0.00002 0.00016 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00007 0.00018 0.00021 -0.00013 -0.00018 -0.00006 0.00004 0.00026 -0.00010 -0.00026 -0.00046 -0.00010 -0.00010 0.00027 0.00031 0.00003 0.00008 -0.00008 0.00043 0.00027 -0.00027 -0.00001 -0.00051 -0.00011 0.00015 -0.00035 -0.00044 -0.00018 -0.00068 -0.00058 0.00042 -0.00011 0.00068 -0.00007 -0.00017 0.00006 -0.00001 0.00000 0.00000 0.00026 -0.00002 0.00029 -0.00027 -0.00020 -0.00005 0.00001 0.00040 -0.00037 -0.00015 -0.00047 -0.00014 -0.00016 0.00019 0.00034 0.00017 -0.00019 -0.00085 0.00039 -0.00026 -0.00140 -0.00105 -0.00169 -0.00085 -0.00050 -0.00114 -0.00145 -0.00110 -0.00174 3.49162 3.57012 2.92040 2.76932 2.81435 2.84646 2.07137 2.06745 2.07744 2.07731 1.98893 1.97323 2.12801 2.04975 2.04769 2.04457 2.07721 1.91473 2.04235 2.15910 1.89617 1.84588 1.86232 1.95761 1.96276 1.93236 2.66022 0.10398 -0.11308 -2.66933 -2.82429 1.42473 -0.76685 -1.67794 2.57109 0.37951 1.09578 -0.93838 -3.12996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000038 0.002435 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 4 5 6 6 5 6 4 5 5 6 7 8 9 10 1.848 1.889 1.5455 1.4651 1.4893 1.5064 1.0961 1.0941 1.0993 1.0993 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 3 5 5 6 1 1 1 3 4 2 2 2 4 4 9 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 3 4 8 8 8 4 9 10 9 10 10 113.9428 113.0588 121.9092 117.4572 117.3351 117.1484 119.0147 109.6828 117.0392 123.7159 108.6692 105.769 106.7118 112.1519 112.4388 110.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 6 6 7 7 3 3 3 5 5 5 7 7 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 1 8 1 8 2 9 10 2 9 10 2 9 152.4306 6.006 -6.5014 -152.926 -161.7398 81.6915 -43.8401 -96.0897 147.3415 21.8099 62.8667 -53.7021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.9375 AuxInfo=1/0/N:6,4,5,2,1,3/rA:10ClClOCCCHHHH/rB:;;s3;s1s3s4;s2s4;s4;s5;s6;s6;/rC:;;;;;;;;;; 0.000000 4.521987 0.000000 2.739151 3.769784 0.000000 2.802298 2.680188 1.429889 0.000000 1.741999 3.226804 1.433223 1.496736 0.000000 4.124364 1.774789 2.440336 1.489844 2.583995 0.000000 2.956277 3.222746 2.169151 1.080685 2.242289 2.171878 0.000000 2.363650 3.043012 2.161289 2.252016 1.080431 2.818837 3.148064 0.000000 4.896234 2.356769 3.135664 2.135831 3.500151 1.093811 2.366320 3.878613 0.000000 4.601919 2.349070 2.492013 2.155971 2.893349 1.094664 3.032736 2.893356 1.773320 0.000000 4.6437353 1.1889650 1.0008114 -9.96623 -9.19686 -9.18726 -7.02236 -7.01293 -7.00869 -7.00830 -6.99892 -6.99880 -1.05323 -0.81764 -0.80783 -0.67698 -0.60250 -0.57078 -0.48803 -0.47324 -0.43162 -0.40930 -0.38864 -0.38232 -0.33399 -0.28545 -0.28303 -0.26972 -0.26024 -0.25105 -0.02910 0.00658 0.04596 0.05875 0.08392 0.10920 0.12667 0.14795 0.21511 0.22512 0.24968 0.25523 0.27847 0.29889 0.32792 0.34673 0.36951 0.37781 0.39147 0.49798 0.59436 0.59865 0.63547 0.67345 0.68467 0.71934 0.74078 0.78301 0.80363 0.83681 0.88584 0.94611 0.96365 1.07766 1.08145 1.19620 1.25117 1.59116 5.86049 5.88186 5.88398 5.88799 5.89561 5.91251 8.63553 8.69400 22.33985 22.50924 22.59084 41.45970 217.51450 217.58493 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 O|O|O|O|O|O|O|O|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 -100.71600 -100.70649 -18.81212 -10.01777 -9.98570 -9.96623 -9.19686 -9.18726 -7.02236 -7.01293 -7.00869 -7.00830 -6.99892 -6.99880 -1.05323 -0.81764 -0.80783 -0.67698 -0.60250 -0.57078 -0.48803 -0.47324 -0.43162 -0.40930 -0.38864 -0.38232 -0.33399 -0.28545 -0.28303 -0.26972 -0.26024 -0.25105 -0.02910 0.00658 0.04596 0.05875 0.08392 0.10920 0.12667 0.14795 0.21511 0.22512 0.24968 0.25523 0.27847 0.29889 0.32792 0.34673 0.36951 0.37781 0.39147 0.49798 0.59436 0.59865 0.63547 0.67345 0.68467 0.71934 0.74078 0.78301 0.80363 0.83681 0.88584 0.94611 0.96365 1.07766 1.08145 1.19620 1.25117 1.59116 5.86049 5.88186 5.88398 5.88799 5.89561 5.91251 8.63553 8.69400 22.33985 22.50924 22.59084 41.45970 217.51450 217.58493 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00005 0.00148 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00254 -0.00528 0.03104 -0.00011 -0.01464 0.00458 0.00958 -0.00149 -0.00572 -0.00376 0.00216 -0.00341 0.00007 0.00009 0.00025 0.00009 -0.00012 0.00079 -0.00348 -0.01007 -0.00305 0.00016 0.00182 0.00329 -0.00461 0.00309 -0.00257 -0.00420 0.00029 -0.00233 -0.00012 -0.00462 0.00083 -0.00111 0.00477 -0.00590 0.00532 -0.00599 -0.01332 0.00038 -0.00516 0.00352 0.00572 -0.00554 -0.00489 -0.00284 0.00367 0.00500 0.01460 0.01323 -0.00271 0.00373 -0.01537 0.00360 -0.00115 -0.00019 -0.00014 0.00011 -0.00357 0.00137 -0.00139 0.00106 0.02478 0.10800 -0.00071 -0.00004 -0.00007 -0.00006 -0.32030 -1.48137 0.67118 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32926 -0.00012 0.00421 0.00000 0.00012 -0.00002 0.00000 0.00000 0.00758 -0.01588 0.09321 -0.00033 -0.04415 0.01382 0.02900 -0.00448 -0.01734 -0.01144 0.00659 -0.01041 0.00024 0.00026 0.00079 0.00028 -0.00038 0.00244 -0.01067 -0.03094 -0.00947 0.00050 0.00555 0.00989 -0.01379 0.00945 -0.00780 -0.01242 0.00073 -0.00690 -0.00057 -0.01381 0.00234 -0.00319 0.01389 -0.01809 0.01556 -0.01750 -0.03875 0.00112 -0.01488 0.01003 0.01629 -0.01575 -0.01396 -0.00796 0.01070 0.01411 0.04152 0.03791 -0.00774 0.01062 -0.04435 0.01010 -0.00293 -0.00024 -0.00049 0.00044 -0.01358 0.00522 -0.00531 0.00404 0.10194 0.44451 -0.00237 -0.00009 -0.00022 -0.00011 0.38839 1.79684 0.01161 0.00000 -0.00001 -0.00011 -0.00009 -0.00007 0.53703 0.00018 -0.00720 0.00001 -0.00023 0.00004 0.00000 0.00000 -0.01641 0.03545 -0.20742 0.00067 0.10009 -0.03140 -0.06677 0.00997 0.04002 0.02683 -0.01569 0.02467 -0.00088 -0.00050 -0.00199 -0.00059 0.00107 -0.00597 0.02600 0.07561 0.02406 -0.00135 -0.01314 -0.02203 0.03016 -0.02284 0.01817 0.02596 -0.00037 0.01439 0.00330 0.03031 -0.00385 0.00585 -0.02681 0.04398 -0.03079 0.03459 0.07487 -0.00246 0.02735 -0.01719 -0.02790 0.02667 0.02434 0.01219 -0.02087 -0.02270 -0.07020 -0.06721 0.01348 -0.01814 0.08152 -0.01554 0.00151 -0.00269 0.00183 -0.00204 0.06281 -0.02404 0.02492 -0.01877 -0.58586 -2.56126 0.01801 0.00022 0.00158 0.00101 -0.29026 -1.34630 -0.00299 0.00000 0.00003 0.00027 0.00020 0.00017 0.57291 0.00030 -0.00740 -0.00004 -0.00014 0.00002 0.00000 -0.00001 -0.02691 0.05442 -0.32316 0.00138 0.15133 -0.04734 -0.09705 0.01647 0.05819 0.03675 -0.02014 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-0.06513 -0.07861 -0.13699 -0.00971 -0.02766 -0.19562 0.02213 0.07065 0.05761 -0.04760 -0.05178 0.07492 0.04707 0.07159 -0.01307 -0.02276 -0.05660 0.01196 0.03161 -0.02370 0.07725 -0.09506 0.04120 -0.08614 0.06042 0.08873 -0.08582 0.02959 0.04721 0.02841 0.03395 0.08235 0.00310 -0.12456 -0.02444 0.00161 -0.06977 0.06343 0.20762 -0.12284 -0.10380 -0.08900 0.04286 0.25055 -0.06071 0.37135 0.12774 -1.01525 0.54507 0.59042 0.57426 -0.11614 -0.00127 -0.01244 0.00821 0.00767 -0.00029 -0.00951 0.03511 0.02141 0.01635 -0.00979 0.00757 -0.00387 0.00688 0.00409 0.00009 0.00002 -0.00028 0.00116 0.00027 0.00397 0.00276 0.00046 0.00040 -0.00042 -0.00025 0.00007 -0.00028 0.00198 -0.00652 -0.01822 -0.01274 -0.01089 -0.01499 -0.02075 -0.03825 0.00426 0.00837 -0.12850 0.00616 -0.00312 0.04666 -0.07878 -0.07568 0.13485 0.06160 0.08955 0.02344 -0.27251 -0.40533 -0.05192 0.78909 -0.02818 1.53038 -0.93148 0.23141 -0.89937 0.11493 0.52910 -1.40165 0.66852 -0.40575 0.09508 -0.74799 1.37317 0.06376 -0.57898 -0.21212 -0.10536 -0.56727 -0.20520 0.43384 -0.60434 -0.07052 0.53405 -0.10285 -1.35801 0.83911 -0.70645 0.16878 2.53209 -0.85351 -0.53048 -0.60801 0.43689 0.03283 0.09716 -0.10625 -0.09870 0.08468 0.05065 -0.07946 -0.17765 -0.10754 0.07580 -0.12599 0.02735 -0.01477 -0.03680 -0.00001 -0.00001 -0.00008 -0.00020 -0.00023 -0.00031 -0.00020 -0.00039 -0.00008 0.00004 -0.00005 0.00002 0.00007 0.00016 0.00628 0.05365 0.00562 -0.06837 -0.05613 -0.11003 0.01711 -0.10705 0.15146 0.04442 -0.05179 -0.14821 0.03359 0.00236 -0.03068 -0.12373 -0.02751 -0.00570 -0.01661 0.01027 0.00011 -0.10501 0.01616 0.01216 0.01131 0.10171 0.11151 -0.02870 0.04784 -0.06973 0.05848 0.03638 -0.01869 -0.04716 -0.01244 0.00463 -0.01472 -0.16571 -0.03353 -0.00196 0.08917 0.19600 0.04198 -0.02303 0.02974 0.11229 0.16597 0.21624 -0.19322 0.30746 -0.03369 1.04682 0.71808 0.55979 0.29957 0.12824 0.00285 0.01118 -0.00126 -0.01896 0.00796 -0.01113 0.03331 0.00832 0.02002 -0.00940 0.00626 0.00622 0.00651 0.00151 0.00000 0.00001 0.00052 0.00058 0.00010 0.00404 0.00001 0.00015 0.00030 -0.00045 0.00024 0.00017 -0.00046 -0.00219 -0.01134 -0.01889 -0.00961 -0.00281 -0.03432 -0.02734 0.00274 -0.00425 0.07998 0.00185 -0.03392 -0.08466 0.05629 0.01347 -0.01351 -0.20023 -0.03743 0.02029 -0.08937 -0.04536 -0.15204 -0.76551 0.32111 0.13315 0.88916 1.26152 1.76009 0.30604 0.59793 -0.42186 1.15812 0.46540 0.22777 -0.29626 0.58565 -0.86823 -0.88054 -0.29360 -0.03759 -0.17319 0.08260 0.27539 -0.38837 0.30510 -0.38974 0.10257 -0.10900 -1.28210 1.19408 -0.70982 0.85895 -2.24706 -0.80511 -0.49790 0.14668 -0.57013 -0.00752 -0.13294 0.03611 0.17893 0.00900 0.04451 -0.01829 0.00069 -0.08619 0.09358 -0.12649 -0.05221 -0.00190 0.00048 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74383 1.22404 0.97402 1.01139 1.09032 0.90909 1.78983 1.79809 1.80066 0.22799 0.22727 0.22721 0.76332 0.86863 0.89991 0.66612 0.84265 0.89617 0.74382 1.22406 0.97360 1.01244 1.08268 0.91987 1.80035 1.78574 1.80261 0.22766 0.22846 0.22746 0.89107 0.71043 0.92042 0.92178 0.57310 0.94917 1.13264 0.85897 0.97725 0.93032 1.17706 0.99936 1.18232 0.34863 0.25090 0.34894 1.17432 0.81411 0.77147 0.44231 0.84937 0.82515 0.93246 -0.05385 0.07907 0.11761 1.17434 0.81414 0.76818 0.63807 0.85303 0.77131 0.96963 0.07820 0.09193 0.18626 1.17428 0.81413 0.73473 0.77187 0.89686 0.79564 0.98602 0.12171 0.08322 0.30637 0.51955 0.20288 0.51376 0.19611 0.51313 0.20479 0.50843 0.19782 1.3853 -0.6311 -0.4338 1.5829 -53.6645 -51.8937 -45.7435 -4.6866 -1.0088 1.8060 -3.2306 -1.4598 4.6904 -4.6866 -1.0088 1.8060 -6.2916 -36.8070 0.4301 3.1533 -20.3012 -1.5031 -1.4263 -14.2332 -0.2612 0.1508 -985.3661 -282.9725 -85.7553 -12.3581 -15.8420 2.9142 0.4286 -17.3408 0.5636 -204.1544 -173.6246 -61.5690 -1.5360 -2.5718 -1.8715 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:6,4,5,2,1,3/rA:10ClClOCCCHHHH/rB:;;s3;s1s3s4;s2s4;s4;s5;s6;s6;/rC:;;;;;;;;;; 0.000000 4.923436 0.000000 2.834160 4.182910 0.000000 2.881502 2.767529 1.545469 0.000000 1.847996 3.698791 1.465102 1.489323 0.000000 4.246765 1.889004 2.558745 1.506369 2.618953 0.000000 2.965206 3.065334 2.217401 1.096091 2.219208 2.233143 0.000000 2.444173 3.851873 2.191081 2.285589 1.094054 2.918426 3.181321 0.000000 5.053880 2.430138 3.018090 2.174057 3.483737 1.099334 2.586073 3.902884 0.000000 4.556175 2.443551 2.734176 2.177526 2.758045 1.099261 3.140097 2.662058 1.808723 0.000000 4.4917656 1.0179672 0.8634334 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1378 NPrTT= 6464 LenC2= 1285 LenP2D= 4457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.54D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1111.51384458219 -1111.49938537055 0.014459211640 -1111.55977372805 -0.060388357499 -1111.56881980948 -0.009046081434 -1111.58126821235 -0.012448402866 -1111.58149362242 -0.000225410073 -1111.58151988344 -0.000026261019 -1111.58152047539 -0.000000591948 -1111.58166614852 -0.000145673130 -1111.58166626014 -0.000000111626 -1111.58166621108 0.000000049059 -1111.58166627398 -0.000000062896 -1111.58166627435 -0.000000000367 -1111.58166627439 -0.000000000043 -1111.58166627440 -0.000000000010 -1111.58166627 15 1.108821762614e+03 -3.320433662544e+03 7.572141806232e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45018111e-01 -2.48285409e-01 -1.70656586e-01 1 2 3 4 5 6 7 8 9 10 17 17 8 6 6 6 1 1 1 1 -0.034237641 0.017637745 -0.013645654 0.022384306 0.040882112 0.006204952 -0.036332538 -0.048824633 0.020286573 0.023432079 0.020309883 -0.007939688 0.027637985 0.002650119 0.002406950 0.003308944 -0.028971253 -0.005541809 -0.009300317 0.000068440 -0.010468862 0.003033862 0.000778137 0.008753944 0.003569895 -0.001882425 -0.003099735 -0.003496576 -0.002648124 0.003043327 0.048824633 0.019161642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.59951531920 -1111.59953609356 -0.000020774360 -1111.59953505127 0.000001042295 -1111.59953643729 -0.000001386016 -1111.59953645084 -0.000000013550 -1111.59953646138 -0.000000010546 -1111.59953646156 -0.000000000183 -1111.59953646159 -0.000000000029 -1111.59953646158 0.000000000010 -1111.59953646 9 1.108192782131e+03 -3.287153342242e+03 7.410019961711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 O O O O O O O O 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 -100.711948 -100.710421 -18.820675 -10.029929 -9.999118 -9.985667 -9.190810 -9.188870 -7.016643 -7.015046 -7.002927 -7.002586 -7.000898 -7.000568 -1.015482 -0.795787 -0.780195 -0.687469 -0.610842 -0.573464 -0.476782 -0.470384 -0.419200 -0.409704 -0.382433 -0.370700 -0.329992 -0.280494 -0.278952 -0.274212 -0.270884 -0.259798 -0.069442 -0.036399 0.019288 0.026315 0.074103 0.089141 0.106931 0.135162 0.201739 0.218304 0.244976 0.253197 0.270708 0.301936 0.317151 0.331389 0.363555 0.371300 0.400042 0.503148 0.592255 0.597638 0.657162 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57.413014 57.395312 57.377479 105.850448 561.671984 561.744294 1.108192782131D+03 PT257.800S 2017-07-30T17:11:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O C C C H H H H 0.039459 0.005284 -0.206370 0.047980 -0.345072 -0.684816 0.277568 0.290132 0.282076 0.293759 0.00000 -9.98567 -9.19081 -9.18887 -7.01664 -7.01505 -7.00293 -7.00259 -7.00090 -7.00057 -1.01548 -0.79579 -0.78019 -0.68747 -0.61084 -0.57346 -0.47678 -0.47038 -0.41920 -0.40970 -0.38243 -0.37070 -0.32999 -0.28049 -0.27895 -0.27421 -0.27088 -0.25980 -0.06944 -0.03640 0.01929 0.02632 0.07410 0.08914 0.10693 0.13516 0.20174 0.21830 0.24498 0.25320 0.27071 0.30194 0.31715 0.33139 0.36355 0.37130 0.40004 0.50315 0.59226 0.59764 0.65716 0.67040 0.68781 0.71342 0.74219 0.75229 0.79896 0.81412 0.88798 0.93517 0.94095 1.05904 1.08408 1.16576 1.24479 1.55057 5.86898 5.87866 5.88480 5.88933 5.89571 5.90112 8.60601 8.66047 22.31722 22.49975 22.57145 41.42817 217.47585 217.54008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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0.12862 -0.09384 0.01211 -0.04171 -0.01638 -0.12627 -0.08233 0.06982 0.13370 -0.01659 -0.00110 -0.02490 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74385 1.22401 0.97436 1.01166 1.08991 0.91850 1.78984 1.79637 1.80096 0.22852 0.22790 0.22751 0.75677 0.84096 0.89981 0.72026 0.84042 0.92405 0.74384 1.22402 0.97407 1.01248 1.08524 0.92752 1.79691 1.78732 1.80282 0.22822 0.22884 0.22771 0.84384 0.72369 0.92006 0.87782 0.66007 0.97088 1.13280 0.85885 0.98658 0.95435 1.10860 0.96916 1.21311 0.35583 0.27109 0.38135 1.17449 0.81407 0.77343 0.47832 0.83233 0.76565 0.95026 -0.08378 0.10261 0.11811 1.17454 0.81408 0.76779 0.67380 0.81948 0.73707 0.95684 0.08202 0.07564 0.19677 1.17443 0.81412 0.73677 0.79105 0.84551 0.77965 0.97871 0.10209 0.13229 0.26254 0.50936 0.20479 0.50827 0.21662 0.50719 0.20161 0.50759 0.22116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O C C C H H H H -0.015654 -0.035350 -0.231715 0.074517 -0.298038 -0.617161 0.285857 0.275104 0.291197 0.271244 0.00000 5.80107368e-01 -2.76806594e-01 2.28266062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4745 -0.7036 0.5802 1.7337 -55.4905 -52.8334 -45.4282 -4.6330 -0.2512 0.8070 -4.2398 -1.5827 5.8225 -4.6330 -0.2512 0.8070 -15.7350 -36.8466 20.7257 1.6789 -21.0753 7.9677 -4.8706 -14.5451 5.2221 1.4982 -1162.3649 -296.4554 -88.1169 -21.8274 38.0452 -9.1344 15.5178 32.8680 16.1504 -229.0799 -203.5755 -65.2081 3.3232 9.3568 -5.2181 0 -1111.5995365 5.349E-9 7.001E-5 -3.1521861,-1.1766872,4.3288733,-3.444533,-0.1867423,0.6000096 C01[X(C3H4Cl2O1)] 0.5801074 -0.2768066 0.2282661 @ 0.000120951 -0.000095081 0.000046997 0.000011206 0.000077946 -0.000031727 -0.000000768 -0.000090862 -0.000022908 0.000064470 0.000012718 0.000063647 -0.000154602 0.000196348 -0.000034231 -0.000111816 -0.000129674 -0.000011013 -0.000002326 0.000014990 -0.000001485 0.000032888 -0.000026167 0.000002738 0.000014400 0.000018640 -0.000007761 0.000025597 0.000021142 -0.000004257 122.9375 AuxInfo=1/0/N:6,4,5,2,1,3/rA:10ClClOCCCHHHH/rB:;;s3;s1s3s4;s2s4;s4;s5;s6;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000149399 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H4Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.9375 0 1 AuxInfo=1/0/N:6,4,5,2,1,3/rA:10ClClOCCCHHHH/rB:;;s3;s1s3s4;s2s4;s4;s5;s6;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5871.inp" -scrdir="/scratch/" chk=000149399-Freq.chk nprocshared=4 mem=3GB #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 000149399 1 2 3 4 5 6 7 8 9 10 35 35 16 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 1 1 1 1 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| 0.000202 0.000080 0.001890 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.447044e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 326.3590341822 84 184 84 32 32 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:6,4,5,2,1,3/rA:10ClClOCCCHHHH/rB:;;s3;s1s3s4;s2s4;s4;s5;s6;s6;/rC:;;;;;;;;;; 0.000000 4.923436 0.000000 2.834160 4.182910 0.000000 2.881503 2.767528 1.545469 0.000000 1.847996 3.698790 1.465103 1.489323 0.000000 4.246765 1.889003 2.558745 1.506369 2.618953 0.000000 2.965206 3.065333 2.217401 1.096091 2.219208 2.233143 0.000000 2.444173 3.851873 2.191081 2.285589 1.094054 2.918425 3.181321 0.000000 5.053880 2.430137 3.018091 2.174056 3.483737 1.099334 2.586074 3.902884 0.000000 4.556176 2.443551 2.734176 2.177526 2.758045 1.099261 3.140097 2.662058 1.808723 0.000000 C3H4Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:6,4,5,2,1,3/rA:10ClClOCCCHHHH/rB:;;s3;s1s3s4;s2s4;s4;s5;s6;s6;/rC:;;;;;;;;;; 4.4917665 1.0179673 0.8634335 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= 1378 NPrTT= 6464 LenC2= 1285 LenP2D= 4457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.54D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1111.53588046255 -1111.48579091364 0.050089548905 -1111.57114161391 -0.085350700266 -1111.57688685284 -0.005745238931 -1111.59910945687 -0.022222604031 -1111.59949424100 -0.000384784135 -1111.59951585603 -0.000021615029 -1111.59951835008 -0.000002494050 -1111.59957002435 -0.000051674270 -1111.59957001633 0.000000008028 -1111.59956995447 0.000000061858 -1111.59957010574 -0.000000151272 -1111.59957011037 -0.000000004634 -1111.59957011039 -0.000000000015 -1111.59957011040 -0.000000000011 -1111.59957011 15 1.108192756596e+03 -3.287153223248e+03 7.410018623597e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321859. IVT= 40882 IEndB= 40882 NGot= 402653184 MDV= 396238068 LenX= 396238068 LenY= 396230571 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= 3570 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402652996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7282528. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 5.04D-15 3.03D-09 XBig12= 7.70D+01 3.58D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.04D-15 3.03D-09 XBig12= 3.47D+01 1.27D+00. 30 vectors produced by pass 2 Test12= 5.04D-15 3.03D-09 XBig12= 5.62D-01 1.23D-01. 30 vectors produced by pass 3 Test12= 5.04D-15 3.03D-09 XBig12= 1.01D-03 4.38D-03. 23 vectors produced by pass 4 Test12= 5.04D-15 3.03D-09 XBig12= 1.48D-07 5.65D-05. 3 vectors produced by pass 5 Test12= 5.04D-15 3.03D-09 XBig12= 6.65D-12 7.93D-07. 2 vectors produced by pass 6 Test12= 5.04D-15 3.03D-09 XBig12= 1.57D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 148 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.204 -1.446 51.318 0.670 1.541 35.775 102.428 4.151 103.671 1.587 4.007 55.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT102.600S 2017-07-30T17:12:17.000+02:00 -100.71195 -100.71042 -18.82068 -10.02993 -9.99912 -9.98567 -9.19081 -9.18887 -7.01665 -7.01505 -7.00293 -7.00259 -7.00090 -7.00057 -1.01548 -0.79579 -0.78020 -0.68747 -0.61084 -0.57347 -0.47678 -0.47039 -0.41920 -0.40970 -0.38244 -0.37070 -0.32999 -0.28050 -0.27896 -0.27422 -0.27089 -0.25980 -0.06944 -0.03640 0.01929 0.02631 0.07411 0.08914 0.10693 0.13516 0.20174 0.21831 0.24498 0.25320 0.27072 0.30193 0.31714 0.33140 0.36356 0.37130 0.40006 0.50315 0.59227 0.59764 0.65714 0.67040 0.68779 0.71340 0.74219 0.75227 0.79896 0.81412 0.88797 0.93516 0.94095 1.05904 1.08408 1.16576 1.24479 1.55057 5.86898 5.87861 5.88475 5.88934 5.89570 5.90113 8.60601 8.66047 22.31722 22.49975 22.57146 41.42817 217.47584 217.54007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O C C C H H H H -0.015682 -0.035388 -0.231708 0.074512 -0.297996 -0.617116 0.285844 0.275109 0.291189 0.271237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl O C C C -0.015682 -0.035388 -0.231708 0.360356 -0.022887 -0.054691 0.00000 -5.61517548e-01 3.11200226e-01 2.30536415e-01 6.72038455e+01 -1.44643587e+00 5.13175985e+01 6.69504559e-01 1.54101553e+00 3.57754377e+01 -4.4232 0.0042 0.0051 0.0053 8.7029 16.8005 65.0529 118.7016 239.2770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.0260 118.6993 239.2762 300.4072 357.5489 396.1860 671.9090 683.9512 718.1680 823.0777 929.4294 1034.0020 1044.3829 1085.7595 1161.3035 1232.0742 1249.9775 1271.1830 1408.6050 1458.4135 3069.1859 3137.9762 3155.1465 3157.8475 7.1687 5.4962 2.9754 8.3346 4.7162 13.0141 7.6563 4.7961 5.9571 3.2626 1.8961 1.5529 1.2786 1.6809 1.4304 1.3590 1.1107 1.2223 2.7253 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