Gaussian 09 GINC-KIMIK2131 CBGUSER 000080076 EM64L-G09RevD.01 11-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 87.48450000000001 0 1 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:10ClOCC3C3HHHHH/rB:;s2;s1s3;s4;s3;s3;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9647.inp" -scrdir="/scratch/" chk=000080076.chk nprocshared=8 mem=31GB #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 000080076 1 2 3 4 5 6 7 8 9 10 35 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 3 4 5 5 4 3 10 4 6 7 5 8 9 1.7315 1.4217 0.9726 1.495 1.0951 1.0948 1.3383 1.0851 1.085 estimate D2E/DX2|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 3 2 2 2 4 4 6 1 1 3 4 4 8 2 3 3 3 3 3 3 4 4 4 5 5 5 10 4 6 7 6 7 7 3 5 5 8 9 9 107.6727 109.566 108.2599 108.3333 112.2719 110.6314 107.6628 115.8861 119.9469 124.1448 121.7458 121.0185 117.2357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 2 2 6 6 7 7 1 1 3 3 2 2 2 3 3 3 3 3 3 4 4 4 4 3 3 3 4 4 4 4 4 4 5 5 5 5 4 6 7 1 5 1 5 1 5 8 9 8 9 -61.8076 60.9322 177.4143 -62.077 119.6435 177.5982 -0.6813 57.2972 -120.9823 0.919 -179.1372 179.1326 -0.9236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 100 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= 990 NPrTT= 4775 LenC2= 969 LenP2D= 3594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.12D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00835 0.01761 0.02973 0.03033 0.06546 0.07691 0.12476 0.13487 0.14803 0.16021 0.16536 0.19500 0.22565 0.25124 0.28535 0.33621 0.34424 0.34629 0.35386 0.35564 0.45621 0.53940 0.59526 RFO step: Lambda=-2.23968730D-07. 1 2 3 0.00118620 0.00000236 0.00000000 0.00000258 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.46855 2.77244 1.87287 2.85596 2.09949 2.08377 2.55488 2.06526 2.07134 1.90701 1.99024 1.94497 1.81572 1.88220 1.93172 1.89731 1.99325 2.08482 2.20512 2.13849 2.09062 2.05407 -0.90164 1.23428 -3.00762 -1.03690 2.10419 3.07633 -0.06576 1.00300 -2.13909 -0.01626 3.12971 3.12585 -0.01136 -0.00010 0.00003 0.00009 0.00011 0.00002 0.00002 0.00005 0.00002 0.00001 -0.00002 0.00006 0.00001 -0.00005 -0.00007 0.00001 0.00004 0.00007 0.00010 -0.00017 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00088 0.00000 0.00016 0.00029 0.00016 0.00016 0.00007 0.00012 -0.00001 0.00027 0.00034 0.00025 0.00002 -0.00051 -0.00003 -0.00006 0.00032 0.00060 -0.00093 -0.00003 0.00003 -0.00001 0.00296 0.00273 0.00279 -0.00025 -0.00006 -0.00042 -0.00024 -0.00002 0.00016 -0.00014 0.00021 -0.00033 0.00001 -0.00003 -0.00001 0.00000 0.00014 -0.00008 -0.00007 0.00008 -0.00004 0.00000 -0.00029 0.00002 -0.00018 -0.00026 0.00011 0.00004 0.00028 0.00014 0.00006 -0.00019 0.00016 -0.00017 0.00001 0.00099 0.00101 0.00110 0.00089 -0.00004 0.00103 0.00010 0.00060 -0.00033 -0.00033 -0.00127 0.00064 -0.00030 -0.00091 -0.00001 0.00016 0.00043 0.00008 0.00009 0.00015 0.00008 -0.00001 -0.00002 0.00036 0.00007 -0.00025 -0.00040 0.00002 0.00022 0.00046 0.00066 -0.00112 0.00014 -0.00014 0.00000 0.00395 0.00374 0.00389 0.00064 -0.00010 0.00061 -0.00013 0.00058 -0.00017 -0.00047 -0.00107 0.00031 -0.00029 3.46764 2.77243 1.87303 2.85639 2.09957 2.08386 2.55503 2.06534 2.07132 1.90699 1.99061 1.94504 1.81547 1.88180 1.93174 1.89752 1.99371 2.08548 2.20400 2.13863 2.09048 2.05408 -0.89769 1.23802 -3.00373 -1.03626 2.10409 3.07694 -0.06590 1.00358 -2.13925 -0.01673 3.12865 3.12616 -0.01165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000053 0.003729 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.073481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 3 4 5 5 4 3 10 4 6 7 5 8 9 1.8355 1.4671 0.9911 1.5113 1.111 1.1027 1.352 1.0929 1.0961 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 2 2 2 4 4 6 1 1 3 4 4 8 2 3 3 3 3 3 3 4 4 4 5 5 5 10 4 6 7 6 7 7 3 5 5 8 9 9 109.2636 114.0326 111.4387 104.0329 107.8422 110.6795 108.7076 114.2048 119.4512 126.344 122.5265 119.7834 117.6896 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 10 10 10 2 2 6 6 7 7 1 1 3 2 2 2 3 3 3 3 3 3 4 4 4 3 3 3 4 4 4 4 4 4 5 5 5 4 6 7 1 5 1 5 1 5 8 9 8 -51.66 70.7188 -172.3239 -59.4102 120.5614 176.2606 -3.7678 57.4677 -122.5607 -0.9316 179.3192 179.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.48450000000001 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:10ClOCC3C3HHHHH/rB:;s2;s1s3;s4;s3;s3;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 3.115090 0.000000 2.737439 1.421699 0.000000 1.731527 2.383252 1.495013 0.000000 2.665106 3.449630 2.504417 1.338295 0.000000 3.703504 2.048447 1.095107 2.162251 2.662925 0.000000 2.950279 2.049144 1.094804 2.141749 3.220565 1.767881 0.000000 2.833159 4.341842 3.495576 2.120521 1.085100 3.745610 4.133155 0.000000 3.678746 3.747980 2.753825 2.113026 1.085027 2.455460 3.520924 1.852666 0.000000 3.421401 0.972629 1.951104 2.554925 3.342069 2.290823 2.848182 4.184253 3.548994 0.000000 5.3535472 3.2937807 2.2379283 -9.18885 -7.01418 -7.00099 -7.00001 -0.95875 -0.82080 -0.70082 -0.63904 -0.51609 -0.47528 -0.43523 -0.42422 -0.39561 -0.35735 -0.32449 -0.28719 -0.27095 -0.23411 -0.22943 -0.04815 0.01626 0.05344 0.11060 0.12049 0.13996 0.14324 0.18143 0.20951 0.24076 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0.07285 -0.03001 -0.09952 -0.14051 -0.01767 0.03792 -0.00635 -0.00003 -0.00002 -0.00037 -0.00010 -0.00043 -0.00069 0.00013 0.00001 0.00002 0.00221 0.02643 -0.05958 -0.08760 0.12054 0.04988 -0.01295 0.12219 -0.16022 0.16279 0.03271 0.06927 -0.00461 -0.01600 0.01968 -0.00352 -0.06731 0.01944 -0.07023 -0.05246 0.04933 0.01210 -0.06083 0.08610 0.00690 -0.08463 0.10730 0.12276 -0.04580 0.01579 0.11491 0.03233 0.03713 -0.12409 -0.15577 0.00569 -0.10963 -0.00026 -0.00513 -0.09562 0.03946 -0.16765 0.25694 0.45030 -0.31013 -0.09654 -0.19725 -1.26046 -0.53982 -0.03805 -0.00167 -0.02093 0.00583 0.05632 0.02861 -0.00989 0.00493 0.00221 0.01057 0.00020 -0.00013 0.00103 -0.00073 0.00286 0.00568 -0.00009 -0.00001 0.00070 -0.00989 -0.00227 -0.02148 -0.01342 0.05040 -0.01239 -0.02758 0.06393 -0.08180 0.10447 0.01776 0.11510 -0.04160 0.00068 0.01189 0.00429 -0.10438 0.28621 -1.06398 -0.32977 0.19501 -0.18679 -0.76662 0.93656 -0.58325 -0.70620 1.30961 1.34294 0.26495 0.24106 0.51050 0.57601 -2.19598 -0.33945 -1.19830 -0.05842 -1.64598 0.23706 0.99382 0.12230 0.61012 0.06652 -1.05734 -0.26745 0.70593 0.17644 0.75564 2.79049 2.52577 0.15026 0.00627 -0.02900 -0.07474 -0.40558 -0.09109 0.09629 -0.04438 -0.00238 -0.08397 0.00000 -0.00004 -0.00032 -0.00031 -0.00035 -0.00012 0.00004 0.00001 0.00005 0.00265 0.02086 -0.07650 -0.07298 0.11147 -0.07238 -0.17539 0.00173 0.02348 -0.19501 -0.01880 -0.05694 -0.03461 0.00499 -0.00527 0.00418 0.07860 -0.03048 -0.05514 0.05519 -0.01811 -0.06826 -0.01432 0.13201 0.09122 0.04756 -0.07027 -0.03796 -0.04939 -0.00455 0.12145 0.02287 0.12218 -0.11092 -0.05058 -0.02708 -0.04049 -0.02095 -0.08464 -0.08681 0.04184 -0.06858 0.35919 0.41290 -0.23505 0.16576 1.03266 -0.16142 0.95030 0.01044 -0.00081 -0.00877 -0.00630 0.00939 0.02697 0.00313 0.00782 0.00316 0.00174 -0.00012 0.00022 -0.00042 0.00223 0.00117 -0.00335 -0.00057 -0.00009 -0.00137 0.00390 0.00464 -0.00104 -0.03651 0.06644 -0.01868 -0.07224 0.00951 0.00079 -0.13906 -0.01403 -0.07229 -0.05614 0.01608 -0.01691 0.00869 0.10927 -0.13193 -0.78629 -0.17891 0.09478 -0.87753 -0.39736 1.20889 1.40431 0.69533 -1.17869 -0.66246 -0.72015 -0.20381 0.40623 -0.45696 2.42659 0.01492 0.84781 -0.14001 1.68920 -0.34042 -0.99483 -0.03703 0.22712 0.32603 -0.94245 -0.98108 0.46905 -0.19207 -1.80372 -0.45843 -3.38213 -0.16401 0.00114 0.12785 0.11500 0.24194 -0.05192 -0.07680 -0.07814 -0.01235 0.05166 0.00001 0.00022 -0.00028 0.00013 -0.00016 0.00036 0.00003 0.00002 -0.00007 0.13460 -0.03267 0.04712 -0.11586 -0.11277 -0.15253 0.01381 0.11353 -0.03321 0.02639 -0.02256 -0.13589 0.05516 -0.00817 0.00123 0.02104 0.01876 0.15318 -0.00211 0.04081 -0.02389 0.06111 -0.05763 -0.00646 -0.00270 0.06802 -0.01071 0.02164 -0.08894 -0.06559 0.00984 -0.10474 0.08249 -0.01835 -0.22642 -0.32700 -0.02150 -0.18646 0.06655 0.19891 -0.36189 -0.28901 -0.24421 -0.27636 -1.13889 -0.16353 0.05374 0.23732 -0.11160 0.60862 -0.00525 0.00121 0.01378 -0.03114 0.01304 -0.00855 -0.00425 -0.02085 -0.00605 0.00001 0.00087 0.00066 0.00105 0.00044 0.00031 -0.00003 -0.00001 -0.00011 0.00495 -0.01125 0.01647 -0.04829 -0.06282 -0.10326 0.00713 0.09333 -0.00898 0.01664 -0.04707 -0.09803 0.03814 0.01085 -0.00115 0.10328 0.21490 1.21291 -0.37706 0.12006 -0.65608 0.92539 0.01728 -0.08060 0.08275 0.60886 -0.05548 0.04208 0.37282 0.05148 0.13119 -0.26455 -0.04386 -0.07637 -0.21989 -0.00757 -0.09570 0.00926 0.08191 -0.05944 0.38501 1.69057 0.60354 0.83315 0.69189 -0.36705 0.16593 0.10534 -0.35939 -0.16192 0.00110 0.00595 0.00678 -0.01545 -0.04574 -0.02566 -0.00106 -0.04323 -0.00366 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74382 1.22404 0.97421 1.01054 1.08777 0.92997 1.80224 1.78445 1.80211 0.22696 0.22817 0.22756 0.92173 0.69779 0.91328 0.91696 0.55235 0.95621 1.13231 0.85953 0.94692 0.88979 1.20947 1.25588 0.99651 0.45453 0.47034 0.19675 1.17431 0.81424 0.74749 0.59988 0.81341 0.93627 0.88465 0.06498 0.18941 0.14083 1.17450 0.81404 0.77440 0.44697 0.93131 0.80544 0.82713 0.02139 -0.10245 0.24280 1.17439 0.81428 0.75281 0.55250 0.92744 0.93153 0.78003 0.19788 0.17173 0.26243 0.51908 0.27306 0.51532 0.24249 0.51224 0.23934 0.51409 0.25113 0.49754 0.15749 -0.7908 -2.7367 -0.3754 2.8733 -40.1355 -36.3517 -34.7387 -1.5241 0.0681 0.9576 -3.0602 0.7236 2.3366 -1.5241 0.0681 0.9576 2.2266 -28.1108 -2.2421 5.4339 -13.7430 -4.2409 13.6218 -7.5025 -0.3665 0.7402 -372.8360 -265.4039 -63.4317 21.1806 -0.1538 21.9786 -1.4509 -8.3862 -0.6002 -105.7837 -62.5956 -61.6793 3.7754 0.1844 5.8084 0 0 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:10ClOCC3C3HHHHH/rB:;s2;s1s3;s4;s3;s3;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 3.240723 0.000000 2.815614 1.467112 0.000000 1.835477 2.498491 1.511308 0.000000 2.763530 3.596310 2.556115 1.351985 0.000000 3.773156 2.139689 1.111003 2.132440 2.654069 0.000000 3.008177 2.037862 1.102685 2.162632 3.280230 1.798918 0.000000 2.921638 4.499994 3.551456 2.147372 1.092886 3.743921 4.193121 0.000000 3.786054 3.882934 2.804763 2.121676 1.096103 2.441552 3.588764 1.873271 0.000000 3.442441 0.991078 2.023379 2.642806 3.500804 2.479215 2.872835 4.333947 3.743267 0.000000 4.9836955 3.1004854 2.0785415 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= 67 67 67 67 67 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 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= 990 NPrTT= 4775 LenC2= 966 LenP2D= 3565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.34D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -652.080505157324 -652.101652436794 -0.021147279469 -652.211553837414 -0.109901400621 -652.213103800396 -0.001549962982 -652.222776967121 -0.009673166725 -652.223037751824 -0.000260784703 -652.223059918636 -0.000022166812 -652.223061750151 -0.000001831515 -652.223118709589 -0.000056959438 -652.223118776963 -0.000000067374 -652.223118766747 0.000000010216 -652.223118791117 -0.000000024370 -652.223118791889 -0.000000000773 -652.223118791958 -0.000000000068 -652.223118791969 -0.000000000011 -652.223118791967 0.000000000002 -652.223118792 16 6.504395384618e+02 -1.976181712032e+03 4.569087771239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676527. IVT= 33394 IEndB= 33394 NGot= 4160749568 MDV= 4157963144 LenX= 4157963144 LenY= 4157958079 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11138199e-01 -1.07668414e+00 -1.47679242e-01 1 2 3 4 5 6 7 8 9 10 17 8 6 6 6 1 1 1 1 1 -0.007662901 0.041125160 -0.001100711 0.028154936 0.020526398 -0.002027412 -0.005880859 -0.005230848 0.008218740 0.003206854 -0.032219976 0.010010472 -0.010395680 -0.008921207 -0.004591052 -0.007962510 -0.011397514 0.004331908 0.003866548 0.005289725 0.002967338 -0.006006794 0.000515700 -0.002098288 0.002311755 -0.006424654 0.000447136 0.000368650 -0.003262783 -0.016158131 0.041125160 0.013012108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.231836088917 -652.231849405290 -0.000013316373 -652.231848562064 0.000000843226 -652.231849756523 -0.000001194459 -652.231849759617 -0.000000003094 -652.231849768504 -0.000000008887 -652.231849768701 -0.000000000196 -652.231849768708 -0.000000000008 -652.231849768707 0.000000000001 -652.231849769 9 6.500267829038e+02 -1.962788690076e+03 4.505121463763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676527. IVT= 33394 IEndB= 33394 NGot= 4160749568 MDV= 4157963144 LenX= 4157963144 LenY= 4157958079 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= 2346 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 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 -100.703512 -18.772103 -9.978611 -9.969607 -9.924199 -9.182445 -7.008138 -6.994784 -6.994004 -0.940190 -0.795375 -0.702993 -0.640283 -0.515767 -0.468824 -0.427892 -0.418129 -0.394191 -0.350603 -0.313100 -0.292951 -0.268104 -0.238097 -0.233581 -0.059758 -0.021377 0.048931 0.100063 0.114185 0.122655 0.134025 0.176409 0.201090 0.234688 0.260072 0.282440 0.318516 0.330607 0.361676 0.365822 0.394249 0.469358 0.529599 0.587969 0.643743 0.664523 0.682919 0.719138 0.744354 0.806985 0.845262 0.896471 0.923760 1.006054 1.077636 1.140979 1.172839 1.220435 1.590951 5.874878 5.902116 5.906586 8.746790 22.301625 22.553052 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0.00042 -0.11557 0.20065 -1.09900 0.08573 -0.23101 0.15426 -0.66704 0.99639 -0.71946 -0.65637 -1.19660 0.90574 0.70946 0.42598 0.70081 0.40032 -2.25852 -0.40869 -1.30638 0.02070 -1.43245 0.15335 0.91717 0.14015 0.50067 0.10935 -1.15432 0.00092 0.59996 0.14796 0.67400 2.82050 2.53129 0.15537 -0.00482 -0.05193 -0.06803 -0.36783 -0.08823 0.10876 -0.03471 -0.00612 -0.07621 -0.00001 -0.00004 -0.00030 -0.00030 -0.00034 -0.00015 0.00007 0.00001 0.00006 0.00243 0.02838 -0.07308 -0.07480 0.11501 -0.10307 0.14563 -0.09415 0.06144 -0.17163 -0.01830 -0.04188 -0.03610 -0.00003 0.00316 0.00570 0.08634 -0.01790 -0.03400 0.08503 -0.04125 -0.04253 -0.00156 0.13452 0.09743 0.04225 0.07654 -0.01320 -0.02983 0.07514 0.08348 0.00305 0.14083 -0.10367 -0.06173 -0.01621 -0.01613 -0.01885 -0.09648 -0.09408 0.03857 0.12795 0.44454 0.33466 -0.24314 0.12605 0.98250 -0.16985 0.97389 0.00472 -0.00142 -0.01397 0.00153 0.01227 0.02606 0.00331 0.00690 0.00296 0.00220 -0.00010 0.00017 -0.00045 0.00230 0.00121 -0.00285 -0.00047 -0.00014 -0.00128 0.00394 0.00006 -0.00119 -0.03895 0.07076 -0.03815 0.07048 -0.04178 0.03178 -0.13750 -0.01976 -0.05486 -0.06423 -0.00282 0.01853 0.00728 0.14087 -0.12032 -0.77684 0.34921 -0.75801 -0.17369 -0.22278 1.19901 1.52498 0.56240 1.19460 -0.22403 -0.57791 0.16245 0.03074 -0.35712 2.41490 0.07050 0.94768 -0.23315 1.49454 -0.27804 -0.89320 -0.00445 0.26413 -0.29805 -1.09215 -0.83650 0.41703 -0.13971 -1.60955 -0.44491 -3.35970 -0.16247 0.01170 0.15312 0.04922 0.20381 -0.05327 -0.08221 -0.07918 -0.00897 0.04386 0.00001 0.00020 -0.00019 0.00001 -0.00014 0.00029 0.00001 0.00005 -0.00008 0.13436 -0.03132 0.03856 -0.10410 -0.11873 -0.14052 0.03325 0.12126 -0.01417 0.01710 -0.04858 -0.14488 0.02615 0.00173 -0.00965 0.02685 0.00670 0.15886 -0.01064 0.01096 0.08273 -0.02091 -0.04856 -0.00610 0.01063 0.06094 0.01804 0.05630 -0.04331 -0.05372 0.02232 -0.11581 0.08712 -0.01163 -0.21316 -0.40944 -0.01739 -0.16726 0.10302 0.13055 -0.42073 0.18834 -0.23782 -0.14639 -1.14412 -0.23891 -0.02827 0.21252 -0.08782 0.54170 -0.00909 0.00947 0.00902 -0.02467 0.01155 -0.00297 -0.00072 -0.01802 -0.00481 0.00001 0.00090 0.00066 0.00082 0.00037 0.00023 0.00000 -0.00005 -0.00018 0.00935 -0.00941 0.01289 -0.04263 -0.06810 -0.09684 0.02661 0.09480 0.00298 0.00928 -0.06599 -0.10720 0.01861 -0.00442 -0.00237 0.11776 0.08387 1.17366 -0.42412 -0.10034 0.93014 -0.52100 0.09839 -0.13348 0.11500 0.47815 -0.08285 -0.19729 0.33155 0.07955 -0.06594 -0.23578 -0.06521 -0.06310 -0.16188 0.04410 -0.03070 0.06224 0.10398 -0.06438 1.01633 -1.39997 0.69478 0.68063 0.63547 -0.28039 0.14880 0.06225 -0.26964 -0.08827 0.00578 0.01270 0.01004 -0.01178 -0.04056 -0.01778 0.00320 -0.04528 -0.00281 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74384 1.22402 0.97446 1.01101 1.08716 0.93539 1.80219 1.78310 1.80210 0.22735 0.22886 0.22791 0.91646 0.67301 0.90910 0.94291 0.58968 0.97541 1.13239 0.85945 0.95166 0.90313 1.16235 1.27843 0.98616 0.44690 0.49444 0.20659 1.17439 0.81426 0.74559 0.62013 0.79413 0.93213 0.87283 0.06596 0.17716 0.14530 1.17466 0.81402 0.77285 0.48572 0.91437 0.75837 0.81491 0.00742 -0.06532 0.23845 1.17442 0.81430 0.75472 0.56382 0.92833 0.92471 0.76798 0.19525 0.15392 0.26113 0.51120 0.28898 0.51056 0.24470 0.50711 0.24008 0.50809 0.26095 0.48812 0.16879 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C H H H H H -0.053956 -0.421524 -0.341879 0.084546 -0.538598 0.199823 0.244740 0.252804 0.230960 0.343084 0.00000 -3.86925176e-01 -1.12460170e+00 -2.00956763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9835 -2.8585 -0.5108 3.0658 -40.5771 -36.5202 -34.6935 -0.3891 -0.1713 0.5491 -3.3135 0.7434 2.5701 -0.3891 -0.1713 0.5491 -1.6224 -30.2668 -1.8708 4.6622 -13.7260 -4.8460 14.1923 -7.5009 0.0517 0.0092 -397.3989 -283.7492 -62.5212 25.8183 -1.8996 24.0180 0.5812 -10.0005 1.7660 -113.5117 -64.6796 -65.2855 3.7255 0.3059 6.9524 0 -652.2318498 6.086E-9 7.261E-5 -2.4634701,0.5526887,1.9107815,-0.2892682,-0.1273479,0.4082461 C01[X(C3H5Cl1O1)] -0.3869252 -1.1246017 -0.2009568 @ 0.000034110 -0.000092445 -0.000006137 0.000091869 0.000026200 0.000096254 0.000066216 -0.000098056 0.000019049 -0.000163573 0.000249242 -0.000008532 0.000025799 -0.000090434 0.000018934 -0.000032503 -0.000029002 -0.000021750 0.000023804 0.000051403 -0.000004201 -0.000023692 -0.000007078 0.000005611 0.000024120 -0.000005470 -0.000007340 -0.000046151 -0.000004360 -0.000091889 87.48450000000001 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:10ClOCC3C3HHHHH/rB:;s2;s1s3;s4;s3;s3;s5;s5;s2;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000080076 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H5ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 87.48450000000001 0 1 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:10ClOCC3C3HHHHH/rB:;s2;s1s3;s4;s3;s3;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25683.inp" -scrdir="/scratch/" chk=000080076-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 000080076 1 2 3 4 5 6 7 8 9 10 35 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (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| 0.000229 0.000075 0.013193 0.003936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.366719e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 210.0179355076 68 152 68 24 24 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 87.48450000000001 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:10ClOCC3C3HHHHH/rB:;s2;s1s3;s4;s3;s3;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 3.240723 0.000000 2.815613 1.467112 0.000000 1.835476 2.498491 1.511309 0.000000 2.763529 3.596310 2.556115 1.351985 0.000000 3.773157 2.139689 1.111003 2.132441 2.654069 0.000000 3.008176 2.037861 1.102684 2.162632 3.280230 1.798919 0.000000 2.921637 4.499994 3.551456 2.147372 1.092886 3.743922 4.193120 0.000000 3.786054 3.882934 2.804763 2.121677 1.096104 2.441553 3.588764 1.873270 0.000000 3.442440 0.991078 2.023379 2.642806 3.500803 2.479215 2.872834 4.333947 3.743267 0.000000 C3H5ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:10ClOCC3C3HHHHH/rB:;s2;s1s3;s4;s3;s3;s5;s5;s2;/rC:;;;;;;;;;; 4.9836982 3.1004855 2.0785421 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= 990 NPrTT= 4775 LenC2= 966 LenP2D= 3565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.34D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -652.105055138722 -652.114410799225 -0.009355660503 -652.219356066502 -0.104945267277 -652.220469132965 -0.001113066463 -652.231471185230 -0.011002052265 -652.231751810852 -0.000280625621 -652.231782793384 -0.000030982532 -652.231786722275 -0.000003928892 -652.231830366683 -0.000043644407 -652.231830392828 -0.000000026146 -652.231830385859 0.000000006970 -652.231830419761 -0.000000033902 -652.231830420513 -0.000000000752 -652.231830420567 -0.000000000054 -652.231830420568 -0.000000000001 -652.231830420572 -0.000000000004 -652.231830421 16 6.500267730888e+02 -1.962788663973e+03 4.505121249558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 402653184 MDV= 399866784 LenX= 399866784 LenY= 399861719 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= 2346 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= 402653012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644578. 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= 2346 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= 3.20D-15 3.03D-09 XBig12= 1.10D+02 7.63D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.20D-15 3.03D-09 XBig12= 1.59D+01 1.02D+00. 30 vectors produced by pass 2 Test12= 3.20D-15 3.03D-09 XBig12= 3.11D-01 1.56D-01. 30 vectors produced by pass 3 Test12= 3.20D-15 3.03D-09 XBig12= 1.36D-04 2.09D-03. 17 vectors produced by pass 4 Test12= 3.20D-15 3.03D-09 XBig12= 7.96D-09 1.40D-05. 3 vectors produced by pass 5 Test12= 3.20D-15 3.03D-09 XBig12= 3.80D-13 9.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 140 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 44.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.053 -0.456 58.786 -2.709 -2.827 29.222 70.578 0.359 116.498 -5.313 -8.028 43.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT81.100S 2017-06-11T10:22:31.000+02:00 -100.70352 -18.77211 -9.97861 -9.96961 -9.92420 -9.18245 -7.00814 -6.99479 -6.99401 -0.94019 -0.79538 -0.70299 -0.64028 -0.51577 -0.46882 -0.42789 -0.41813 -0.39419 -0.35060 -0.31310 -0.29295 -0.26809 -0.23810 -0.23358 -0.05976 -0.02138 0.04893 0.10006 0.11419 0.12265 0.13402 0.17640 0.20109 0.23467 0.26007 0.28248 0.31850 0.33059 0.36168 0.36583 0.39427 0.46935 0.52960 0.58796 0.64374 0.66447 0.68289 0.71914 0.74431 0.80698 0.84526 0.89647 0.92376 1.00605 1.07763 1.14099 1.17285 1.22043 1.59095 5.87484 5.90212 5.90658 8.74678 22.30163 22.55305 22.64540 41.45570 217.63769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C H H H H H -0.053953 -0.421507 -0.341950 0.084556 -0.538572 0.199842 0.244763 0.252793 0.230944 0.343084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl O C C C -0.053953 -0.078424 0.102655 0.084556 -0.054835 0.00000 -1.27548195e-01 1.18142235e+00 -2.07257241e-01 4.60525900e+01 -4.55943022e-01 5.87862113e+01 -2.70917565e+00 -2.82728947e+00 2.92217397e+01 -17.2573 -7.3305 -2.2895 -0.0027 -0.0015 0.0015 86.7652 205.2958 290.4788 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 86.6990 205.2957 290.4696 366.2629 388.1148 554.2522 586.0112 686.7167 891.5623 928.2034 947.4337 992.7651 1141.2612 1194.0793 1297.3264 1373.1307 1407.0572 1448.8640 1648.0249 2963.3972 3077.7850 3109.8940 3225.1786 3559.4465 2.9844 5.4663 1.3873 2.8734 1.9295 6.1591 4.7912 1.0623 2.3544 1.3254 1.5533 3.7255 1.5737 1.5621 1.2066 1.1748 1.1600 1.0839 5.8110 1.0679 1.0942 1.0637 1.1141 1.0664 0.0132 0.1357 0.0690 0.2271 0.1712 1.1148 0.9694 0.2952 1.1027 0.6728 0.8215 2.1634 1.2077 1.3123 1.1965 1.3051 1.3531 1.3406 9.2989 5.5251 6.1068 6.0613 6.8279 7.9607 1.8107 0.6927 86.5779 4.0282 73.7434 19.4094 38.2789 1.3596 26.7968 91.0433 39.7554 37.4025 52.6658 40.5794 8.6178 17.7486 12.9292 8.3320 43.7995 51.8154 12.6041 1.4015 4.3320 7.3831 17 8 6 6 6 1 1 1 1 1 0.09 0.01 0.05 -0.12 0.18 -0.11 0.04 -0.12 0.11 0.00 -0.07 0.02 -0.11 -0.06 -0.13 0.09 -0.11 0.45 0.13 -0.41 -0.04 -0.16 -0.02 -0.26 -0.17 -0.11 -0.13 -0.25 0.50 -0.01 0.18 0.04 0.01 -0.36 -0.02 0.11 -0.08 0.04 -0.18 -0.01 -0.09 -0.15 0.08 -0.04 0.15 0.06 0.14 -0.31 -0.10 0.24 -0.08 0.15 -0.01 0.45 0.08 -0.04 0.10 -0.48 -0.22 0.03 0.04 -0.01 -0.02 -0.04 0.06 0.00 -0.05 0.04 0.03 -0.01 -0.04 0.08 -0.06 -0.04 -0.02 0.01 0.09 -0.11 -0.20 0.12 0.07 -0.08 -0.03 -0.08 -0.08 -0.06 -0.03 0.83 -0.41 -0.10 0.00 0.12 -0.03 -0.01 -0.05 -0.04 -0.12 -0.04 0.07 -0.09 -0.01 0.13 0.20 -0.17 -0.06 -0.16 -0.06 0.06 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