Gaussian 09 GINC-KIMIK2035 CBGUSER 000183857 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 137.4787 0 1 AuxInfo=1/0/N:7,8,1,6,3,4,5,2/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClOO1O1O1NCC3HH/rB:;;;;s2s4s5;s1;s2s3s7;s7;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27231.inp" -scrdir="/scratch/" chk=000183857.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183857 1 2 3 4 5 6 7 8 9 10 35 16 16 16 16 14 12 12 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 3 0 0 0 0 2 0 0 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 4 5 7 7 7 7 6 8 8 6 6 8 9 10 1.7632 1.4669 1.4076 1.1901 1.1865 1.1906 1.5065 1.1138 1.1138 estimate D2E/DX2|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 6 2 2 4 1 1 1 8 8 9 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 8 4 5 5 8 9 10 9 10 10 3 7 7 124.6174 116.3283 108.3504 135.3214 108.4784 109.7773 109.773 111.0718 111.0013 106.7291 124.3632 104.176 131.4608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 5 1 1 9 9 10 10 2 2 2 2 4 7 7 7 7 7 7 6 6 8 8 6 8 8 8 8 8 8 4 5 3 7 2 2 3 2 3 2 3 0.0128 -179.9893 -0.0307 179.9232 179.9971 179.0535 -0.9973 58.3176 -121.7333 -60.2593 119.6898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 100 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= 1596 NPrTT= 8174 LenC2= 1472 LenP2D= 5353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00111 0.01540 0.03575 0.05055 0.05983 0.07097 0.07343 0.14396 0.15845 0.16567 0.19253 0.21737 0.25331 0.26360 0.28772 0.31019 0.32276 0.33007 0.33462 0.36115 0.73674 0.99441 1.11685 RFO step: Lambda=-2.38052235D-08. 1 2 3 0.00167234 0.00000161 0.00000000 0.00000151 0.00000003 0.00000003 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 3.51118 3.11879 2.68485 2.33585 2.35148 2.34854 2.88750 2.07532 2.08147 1.93844 1.97280 1.96217 2.34664 1.94127 1.88566 1.87014 1.93944 1.90508 1.92099 2.17931 1.84716 2.25633 -1.45193 1.74114 -0.08254 3.03176 -3.07492 2.68148 -0.48904 0.57991 -2.59061 -1.54185 1.57082 0.00004 -0.00002 -0.00004 0.00002 -0.00008 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00019 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00012 -0.00002 0.00010 -0.00008 -0.00005 -0.00005 -0.00001 0.00000 0.00008 0.00003 -0.00004 0.00001 0.00003 -0.00095 -0.00087 0.00031 0.00037 0.00010 0.00147 0.00153 0.00157 0.00163 0.00148 0.00154 0.00004 -0.00018 0.00006 -0.00001 -0.00005 0.00000 -0.00017 0.00001 0.00000 0.00035 0.00015 -0.00012 -0.00003 -0.00003 -0.00004 -0.00001 0.00009 0.00006 -0.00007 0.00005 -0.00003 -0.00002 0.00238 0.00237 0.00012 0.00016 -0.00002 0.00060 0.00064 0.00062 0.00066 0.00061 0.00065 0.00014 -0.00037 0.00000 -0.00001 -0.00008 0.00003 -0.00016 0.00002 -0.00001 0.00022 0.00013 -0.00002 -0.00011 -0.00008 -0.00009 -0.00001 0.00009 0.00014 -0.00004 0.00001 -0.00002 0.00001 0.00143 0.00150 0.00044 0.00053 0.00008 0.00207 0.00217 0.00219 0.00229 0.00209 0.00219 3.51132 3.11842 2.68485 2.33584 2.35140 2.34857 2.88734 2.07534 2.08146 1.93867 1.97293 1.96215 2.34652 1.94119 1.88557 1.87013 1.93953 1.90521 1.92095 2.17933 1.84714 2.25634 -1.45050 1.74264 -0.08210 3.03229 -3.07484 2.68355 -0.48687 0.58210 -2.58832 -1.53976 1.57301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000022 0.004301 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.252521e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 4 5 7 7 7 7 6 8 8 6 6 8 9 10 1.858 1.6504 1.4208 1.2361 1.2444 1.2428 1.528 1.0982 1.1015 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 6 2 2 4 1 1 1 8 8 9 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 8 4 5 5 8 9 10 9 10 10 3 7 7 111.0647 113.033 112.4241 134.4524 111.2267 108.0405 107.1513 111.1218 109.1529 110.0644 124.8654 105.8344 129.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 8 8 6 6 5 1 1 9 9 10 2 2 2 2 4 7 7 7 7 7 6 6 8 8 6 8 8 8 8 8 4 5 3 7 2 2 3 2 3 2 -83.1892 99.7598 -4.7294 173.7072 -176.18 153.6374 -28.0198 33.2262 -148.431 -88.3414 -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 0 137.4787 AuxInfo=1/0/N:7,8,1,6,3,4,5,2/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClOO1O1O1NCC3HH/rB:;;;;s2s4s5;s1;s2s3s7;s7;s7;/rC:;;;;;;;;;; 0.000000 3.877122 0.000000 2.958243 2.299765 0.000000 5.394753 2.259021 2.655496 0.000000 6.037804 2.160746 4.057079 2.198682 0.000000 5.188517 1.466851 2.921346 1.186485 1.190599 0.000000 1.763240 2.299954 2.461739 4.226452 4.419593 3.732135 0.000000 2.657537 1.407643 1.190097 2.794362 3.494850 2.545410 1.506527 0.000000 2.382954 2.554013 3.180141 4.606739 4.469483 3.963132 1.113765 2.171784 0.000000 2.382890 2.569088 3.170328 4.611462 4.488587 3.975565 1.113756 2.170890 1.787471 0.000000 5.8983524 0.7774203 0.6899198 -14.30829 -10.07967 -9.99598 -9.20012 -7.02646 -7.01140 -7.01128 -1.26443 -1.10280 -1.07487 -1.00334 -0.83460 -0.73758 -0.64374 -0.57710 -0.55835 -0.50914 -0.50832 -0.47957 -0.45953 -0.42252 -0.40635 -0.40476 -0.33972 -0.33465 -0.32934 -0.30282 -0.28487 -0.27907 -0.27529 -0.14272 -0.07898 -0.07151 0.00095 0.06302 0.11300 0.11992 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0.00922 0.01893 0.03322 -0.04448 0.06645 -0.01208 -0.05315 -0.05572 0.07177 -0.00650 -0.03009 0.04723 0.00056 0.04664 -0.16326 0.06769 0.04454 -0.31407 0.00837 -0.18406 -1.17531 -0.44601 1.03824 1.50210 -0.17563 -0.12805 -0.63548 0.53444 -1.16154 -0.15611 -0.16234 -0.04735 -0.08809 -0.43668 0.05802 -0.57187 0.15052 -0.04907 0.20417 0.00212 -0.09404 -0.37858 0.11229 0.31497 0.31079 0.17380 -0.27739 0.12029 0.39588 0.06900 -1.47982 -0.60909 0.11089 0.27819 -2.13795 1.55611 0.40035 -0.14464 -0.18674 0.11832 -0.12432 0.17577 0.04976 0.06934 -0.07496 -0.14298 -0.14785 -0.00328 0.00245 -0.00400 -0.01433 -0.00845 -0.01397 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 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 85 86 87 88 89 90 91 92 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|10 H 1S|2S 0.74383 1.22404 0.97386 1.01200 1.08914 0.91485 1.78606 1.79853 1.80373 0.22853 0.22739 0.22725 0.71319 0.87306 0.93612 0.59654 0.84104 0.96228 1.13257 0.85898 0.96960 0.89975 0.92128 1.20108 1.25858 0.12323 0.39231 0.48134 1.13251 0.85911 0.98663 0.82184 1.32214 1.09186 0.98267 0.40657 0.17261 0.33228 1.13265 0.85880 0.99765 0.87702 1.34746 0.92485 1.07178 0.36319 0.14147 0.33640 1.13265 0.85881 0.99640 0.88387 1.14965 1.11414 1.07647 0.27226 0.25847 0.33846 1.15963 0.83067 0.94211 0.36769 0.95337 0.98201 1.01820 0.18895 0.09865 0.25789 1.17424 0.81415 0.72578 0.82287 0.77482 0.91258 0.99479 0.06660 0.14668 0.27956 1.17458 0.81400 0.81736 0.15585 0.83884 0.89807 0.74043 0.02124 0.06269 0.14292 0.49623 0.19973 0.49626 0.19973 0.3894 -2.4933 0.0292 2.5237 -58.0695 -55.3967 -48.0226 -4.8805 0.0506 -0.0405 -4.2399 -1.5671 5.8070 -4.8805 0.0506 -0.0405 -88.3475 -1.7139 0.2957 -19.0498 2.8423 0.2052 -28.4584 0.5956 0.0491 -0.0853 -1590.8155 -232.3137 -47.8493 18.2038 0.6038 6.3934 0.0383 0.9843 -0.1102 -297.5128 -254.6006 -42.2959 -0.3218 0.2337 2.3392 0 0 0 0 0 0 0 0 0 0 137.4787 AuxInfo=1/0/N:7,8,1,6,3,4,5,2/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClOO1O1O1NCC3HH/rB:;;;;s2s4s5;s1;s2s3s7;s7;s7;/rC:;;;;;;;;;; 0.000000 3.976187 0.000000 3.144716 2.356751 0.000000 5.893923 2.424716 3.197260 0.000000 5.808508 2.415191 3.369572 2.293247 0.000000 5.305511 1.650393 2.772835 1.244351 1.242792 0.000000 1.858036 2.353307 2.500826 4.402211 4.560636 3.865582 0.000000 2.800520 1.420761 1.236076 3.117770 3.246203 2.535332 1.528001 0.000000 2.433560 2.432632 3.310473 4.764799 4.613617 4.067364 1.098211 2.179505 0.000000 2.423339 2.837872 3.022809 4.530370 5.176171 4.275423 1.101465 2.156940 1.802579 0.000000 5.1065354 0.7027423 0.6994250 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= 89 89 89 89 89 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 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 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 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= 1596 NPrTT= 8174 LenC2= 1463 LenP2D= 5267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 89 89 89 89 89 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -892.055338732826 -891.359911757259 0.695426975567 -891.862553468823 -0.502641711564 -892.214885010626 -0.352331541803 -892.223577040587 -0.008692029961 -892.333395091645 -0.109818051058 -892.383006911476 -0.049611819831 -892.387614731545 -0.004607820069 -892.388717781571 -0.001103050025 -892.388845490130 -0.000127708559 -892.388849107063 -0.000003616933 -892.388975948881 -0.000126841819 -892.388975931339 0.000000017543 -892.388975718530 0.000000212808 -892.388976042528 -0.000000323997 -892.388976063868 -0.000000021340 -892.388976066635 -0.000000002767 -892.388976066752 -0.000000000117 -892.388976066753 -0.000000000001 -892.388976066754 -0.000000000001 -892.388976067 20 8.904863867377e+02 -2.985385798553e+03 7.649561095326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10112909. IVT= 45066 IEndB= 45066 NGot= 939524096 MDV= 930326250 LenX= 930326250 LenY= 930317345 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53210986e-01 -9.80938205e-01 1.15019955e-02 1 2 3 4 5 6 7 8 9 10 17 8 8 8 8 7 6 6 1 1 0.039601442 0.013752504 -0.000421846 0.034374485 -0.047706095 0.000049028 0.014700548 0.068361982 0.000048328 -0.019756063 0.109135365 0.000002471 -0.075831156 -0.068291136 -0.000264739 0.035394527 -0.016245324 0.000143635 -0.015520555 -0.028030029 0.000391333 -0.009205622 -0.043222484 0.000089739 -0.001855784 0.006228110 0.005206147 -0.001901822 0.006017106 -0.005244097 0.109135365 0.035332939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.419830947812 -892.419887692939 -0.000056745128 -892.419885144176 0.000002548763 -892.419888344014 -0.000003199838 -892.419888469748 -0.000000125734 -892.419888509966 -0.000000040218 -892.419888518227 -0.000000008261 -892.419888518434 -0.000000000208 -892.419888518480 -0.000000000046 -892.419888518479 0.000000000002 -892.419888518 10 8.894856076542e+02 -2.952273917697e+03 7.491909511148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10112909. IVT= 45066 IEndB= 45066 NGot= 939524096 MDV= 930326250 LenX= 930326250 LenY= 930317345 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -100.718531 -18.895182 -18.894756 -18.866905 -18.810437 -14.301105 -10.078154 -10.000396 -9.196973 -7.023808 -7.008578 -7.008286 -1.214254 -1.071371 -1.043715 -0.968760 -0.807093 -0.703897 -0.640481 -0.570275 -0.544585 -0.519468 -0.503117 -0.468957 -0.457207 -0.424621 -0.400715 -0.390791 -0.349996 -0.336957 -0.330936 -0.303389 -0.283389 -0.278021 -0.273375 -0.178117 -0.148034 -0.096095 -0.037343 0.061852 0.069639 0.098312 0.122157 0.148541 0.208460 0.221567 0.239495 0.251663 0.289735 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-0.82740 -0.72426 1.30477 -1.22516 0.11591 -0.18026 -0.95557 -0.50979 -0.76965 0.41090 -0.04225 -0.14292 -0.24940 -0.35912 -0.43973 -0.37637 -0.00285 -0.04539 -0.02562 -0.05671 -0.28958 -0.10454 -0.07566 -0.28637 0.36644 -0.16876 0.45527 -0.21222 -0.62189 -0.78043 0.55277 -1.17067 -0.52657 0.25914 2.55112 0.49356 -0.21727 0.17647 -0.47370 0.18010 0.14316 -0.04503 0.11924 -0.05520 -0.14557 -0.14095 0.00088 0.00969 0.01907 -0.03368 -0.02187 -0.00950 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 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 85 86 87 88 89 90 91 92 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|10 H 1S|2S 0.74385 1.22401 0.97421 1.01214 1.09080 0.92112 1.78798 1.80046 1.79847 0.22880 0.22766 0.22785 0.73199 0.89268 0.86700 0.68655 0.90909 0.86611 1.13278 0.85881 0.98701 0.91822 0.89750 1.10943 1.28244 0.19299 0.37983 0.47679 1.13259 0.85908 0.98627 0.84654 1.30358 1.05417 1.00635 0.43227 0.20175 0.35088 1.13284 0.85867 1.01027 0.90286 1.23206 1.06064 0.97780 0.35669 0.31594 0.20772 1.13284 0.85867 1.01083 0.90275 1.16900 1.13156 0.96957 0.32028 0.35242 0.20340 1.15990 0.83052 0.94042 0.49394 0.94246 0.94958 0.94468 0.22132 0.24117 0.06228 1.17435 0.81416 0.72893 0.82033 0.76883 0.92701 0.93520 0.09480 0.18393 0.21160 1.17468 0.81407 0.81785 0.19214 0.83855 0.86191 0.73025 0.01369 0.05049 0.15871 0.50292 0.19520 0.50123 0.19606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O O N C C H H 0.009230 -0.235799 -0.173480 -0.055488 -0.051305 0.213741 -0.659145 0.347658 0.301877 0.302711 0.00000 -6.60126988e-02 -9.74191740e-01 5.03512063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1678 -2.4761 1.2798 2.7924 -54.0937 -52.6871 -52.3168 -2.9835 2.4774 -0.4189 -1.0611 0.3454 0.7157 -2.9835 2.4774 -0.4189 -91.9736 6.4676 30.5849 -24.7831 -0.4254 16.6676 -19.1192 3.6258 10.0089 0.0583 -1574.4341 -165.1627 -172.1884 71.9652 88.3392 43.7443 -1.5737 91.4254 -7.3093 -277.2175 -287.3934 -56.4912 -12.2143 30.3964 18.6061 0 -892.4198885 8.16E-9 3.534E-5 -0.7889241,0.2567833,0.5321408,-2.2181695,1.8418721,-0.3114629 C01 [X(C2H2Cl1N1O4)] -0.0660127 -0.9741917 0.5035121 @ 0.000031000 0.000021214 -0.000008413 -0.000001340 0.000050153 0.000005088 -0.000004007 0.000024485 0.000011545 0.000011949 -0.000039471 -0.000076472 -0.000017522 0.000008145 -0.000017115 0.000023461 0.000009752 0.000067523 -0.000094590 0.000028170 0.000014264 0.000030825 -0.000088348 0.000010094 0.000016235 -0.000004882 -0.000008736 0.000003989 -0.000009218 0.000002221 137.4787 AuxInfo=1/0/N:7,8,1,6,3,4,5,2/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClOO1O1O1NCC3HH/rB:;;;;s2s4s5;s1;s2s3s7;s7;s7;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000183857 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H2ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.4787 0 1 AuxInfo=1/0/N:7,8,1,6,3,4,5,2/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClOO1O1O1NCC3HH/rB:;;;;s2s4s5;s1;s2s3s7;s7;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28620.inp" -scrdir="/scratch/" chk=000183857-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 000183857 1 2 3 4 5 6 7 8 9 10 35 16 16 16 16 14 12 12 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 3 0 0 0 0 2 0 0 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| 0.000111 0.000047 0.065940 0.026386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.439681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.1774634102 92 212 92 35 35 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 0 137.4787 AuxInfo=1/0/N:7,8,1,6,3,4,5,2/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClOO1O1O1NCC3HH/rB:;;;;s2s4s5;s1;s2s3s7;s7;s7;/rC:;;;;;;;;;; 0.000000 3.976188 0.000000 3.144716 2.356751 0.000000 5.893923 2.424715 3.197260 0.000000 5.808508 2.415191 3.369572 2.293246 0.000000 5.305511 1.650393 2.772836 1.244351 1.242792 0.000000 1.858037 2.353307 2.500826 4.402211 4.560635 3.865582 0.000000 2.800520 1.420761 1.236076 3.117771 3.246203 2.535333 1.528000 0.000000 2.433561 2.432632 3.310473 4.764799 4.613617 4.067364 1.098211 2.179504 0.000000 2.423339 2.837873 3.022809 4.530370 5.176171 4.275423 1.101465 2.156940 1.802579 0.000000 C2H2ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 137.4787 AuxInfo=1/0/N:7,8,1,6,3,4,5,2/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClOO1O1O1NCC3HH/rB:;;;;s2s4s5;s1;s2s3s7;s7;s7;/rC:;;;;;;;;;; 5.1065353 0.7027422 0.6994249 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= 1596 NPrTT= 8174 LenC2= 1463 LenP2D= 5267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 89 89 89 89 89 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -892.065736525929 -892.082819779420 -0.017083253491 -891.665389275571 0.417430503849 -891.877225413927 -0.211836138356 -892.321317922316 -0.444092508389 -892.255205243379 0.066112678937 -892.330685059236 -0.075479815857 -892.398661299703 -0.067976240467 -892.411050518512 -0.012389218810 -892.419472931512 -0.008422413000 -892.419822764980 -0.000349833468 -892.419830797799 -0.000008032818 -892.419831845532 -0.000001047734 -892.419880506733 -0.000048661201 -892.419880057819 0.000000448914 -892.419880430824 -0.000000373005 -892.419880544223 -0.000000113399 -892.419880632566 -0.000000088343 -892.419880640701 -0.000000008135 -892.419880641307 -0.000000000606 -892.419880641330 -0.000000000023 -892.419880641328 0.000000000002 -892.419880641 22 8.894856526227e+02 -2.952273975627e+03 7.491909789528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113057. IVT= 45214 IEndB= 45214 NGot= 939524096 MDV= 930326102 LenX= 930326102 LenY= 930317197 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= 4278 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10071062. 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= 4278 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= 6.05D-15 3.03D-09 XBig12= 1.70D+02 9.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.05D-15 3.03D-09 XBig12= 2.61D+02 4.05D+00. 30 vectors produced by pass 2 Test12= 6.05D-15 3.03D-09 XBig12= 3.48D+00 4.11D-01. 30 vectors produced by pass 3 Test12= 6.05D-15 3.03D-09 XBig12= 2.13D-03 9.31D-03. 29 vectors produced by pass 4 Test12= 6.05D-15 3.03D-09 XBig12= 7.80D-07 1.66D-04. 8 vectors produced by pass 5 Test12= 6.05D-15 3.03D-09 XBig12= 9.32D-11 2.21D-06. 3 vectors produced by pass 6 Test12= 6.05D-15 3.03D-09 XBig12= 3.19D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 160 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.002 -1.184 42.378 -0.420 1.668 44.621 151.215 0.824 98.035 -3.319 4.672 129.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT139.900S 2017-10-14T20:53:38.000+02:00 -100.71853 -18.89518 -18.89475 -18.86691 -18.81044 -14.30110 -10.07815 -10.00040 -9.19697 -7.02381 -7.00857 -7.00828 -1.21425 -1.07137 -1.04372 -0.96876 -0.80709 -0.70390 -0.64048 -0.57028 -0.54459 -0.51947 -0.50312 -0.46896 -0.45721 -0.42462 -0.40072 -0.39079 -0.35000 -0.33696 -0.33094 -0.30339 -0.28338 -0.27802 -0.27337 -0.17812 -0.14804 -0.09609 -0.03734 0.06186 0.06964 0.09831 0.12216 0.14854 0.20848 0.22154 0.23949 0.25168 0.28978 0.30463 0.32877 0.40783 0.41386 0.42990 0.46023 0.50000 0.52570 0.55046 0.58516 0.59512 0.60652 0.64432 0.65767 0.67499 0.68967 0.70438 0.72542 0.73879 0.80266 0.81788 0.84466 0.86161 0.95690 0.99741 1.07258 1.15972 1.50075 1.57337 1.60669 1.65930 5.87269 5.88082 5.88692 8.61109 22.30422 22.52430 31.07941 41.33481 41.42983 41.45472 41.47462 217.48212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O O N C C H H 0.009209 -0.235806 -0.173500 -0.055524 -0.051288 0.213770 -0.659123 0.347681 0.301871 0.302711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O O O N C C 0.009209 -0.235806 -0.173500 -0.055524 -0.051288 0.213770 -0.054542 0.347681 0.00000 5.38325345e-02 -1.08947676e+00 -1.30831776e-01 8.80018009e+01 -1.18386147e+00 4.23783399e+01 -4.19875701e-01 1.66818617e+00 4.46207559e+01 -5.2865 -1.1937 0.0007 0.0011 0.0028 6.8560 20.6345 34.9545 81.3766 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 20.6079 34.9208 81.3746 116.9616 221.8163 248.1849 441.7314 485.8564 528.0116 550.9567 686.9127 703.2909 738.3793 853.0920 908.7406 1006.2954 1159.4608 1206.2430 1277.2091 1421.0078 1618.4274 1695.1443 3060.9194 3146.4870 6.4376 15.1441 6.6125 8.5162 12.2753 9.7278 8.6058 8.6981 9.5622 5.6961 8.6192 13.9924 7.5795 8.7739 1.8932 4.3820 1.1846 7.7770 1.2968 1.0832 14.5820 11.5742 1.0580 1.1067 0.0016 0.0109 0.0258 0.0686 0.3559 0.3530 0.9894 1.2097 1.5707 1.0187 2.3962 4.0777 2.4347 3.7622 0.9211 2.6144 0.9383 6.6670 1.2464 1.2887 22.5037 19.5954 5.8406 6.4558 2.0438 0.0660 3.0888 1.7324 3.4975 9.1288 2.8391 24.0863 15.4728 8.9924 82.9884 327.8867 33.7306 53.9875 6.1261 161.7866 57.4330 161.4496 4.7223 26.8462 237.2864 158.0055 5.1114 0.4482 17 8 8 8 8 7 6 6 1 1 0.05 -0.03 0.21 -0.04 0.00 -0.10 0.04 0.01 -0.20 0.14 -0.11 0.12 -0.20 0.11 0.08 -0.03 0.00 0.05 -0.02 0.05 -0.29 0.00 0.01 -0.19 0.05 -0.17 -0.55 -0.17 0.38 -0.40 -0.02 0.03 -0.07 0.06 -0.14 -0.32 0.00 0.03 0.53 0.30 -0.32 -0.03 -0.33 0.40 -0.13 0.01 0.00 -0.13 -0.01 -0.01 0.10 0.01 -0.03 0.17 -0.07 0.03 0.15 0.07 -0.07 0.12 0.06 0.12 0.02 0.05 -0.14 -0.22 -0.01 -0.16 -0.15 0.08 0.27 0.06 -0.19 -0.06 0.09 -0.02 0.04 -0.01 -0.04 -0.11 0.24 0.01 -0.15 -0.07 -0.05 0.12 0.51 -0.13 -0.44 0.38 0.14 0.10 -0.01 0.00 -0.21 0.19 0.17 -0.20 0.13 -0.32 0.13 -0.06 -0.06 0.21 -0.06 -0.12 0.06 0.01 -0.02 -0.06 -0.23 0.06 -0.21 0.06 -0.17 -0.27 -0.46 -0.03 0.26 -0.35 -0.21 -0.14 0.01 0.02 -0.12 -0.03 0.63 0.08 -0.10 -0.13 0.08 -0.03 -0.20 0.00 -0.01 -0.11 -0.06 -0.03 0.10 0.25 0.16 0.18 0.15 0.03 0.20 0.33 0.24 0.16 0.09 0.21 0.30 -0.07 -0.03 -0.04 0.14 -0.04 -0.08 0.20 0.02 -0.26 -0.10 -0.01 -0.27 -0.09 0.02 -0.25 -0.11 0.00 0.22 -0.03 0.11 0.00 0.19 -0.04 0.41 0.15 0.31 0.27 -0.32 0.21 0.04 -0.01 -0.02 -0.05 0.07 0.34 -0.02 -0.05 -0.08 0.30 0.12 -0.13 -0.31 -0.17 -0.10 0.00 0.00 -0.23 0.02 0.04 0.02 -0.02 0.01 0.31 -0.15 -0.25 -0.31 0.23 0.45 -0.17 -0.12 0.05 0.01 0.52 0.02 -0.04 -0.24 -0.04 -0.09 -0.15 -0.01 -0.02 -0.11 0.02 0.04 -0.01 -0.22 0.04 0.16 0.10 -0.02 0.16 -0.01 0.14 -0.04 -0.17 -0.32 0.19 0.52 -0.19 0.08 -0.05 -0.03 -0.27 -0.31 -0.11 -0.15 0.09 -0.16 -0.01 0.16 0.04 0.09 0.19 -0.04 0.20 -0.34 0.08 0.02 0.18 0.09 -0.04 0.14 0.26 -0.06 -0.07 -0.20 0.29 0.50 -0.07 -0.04 0.02 0.02 0.02 -0.05 0.23 -0.04 0.09 0.12 0.07 0.14 -0.03 -0.08 0.07 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