Gaussian 09 GINC-KIMIK2068 CBGUSER 000035139 EM64L-G09RevD.01 8-May-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 196.42189999999994 0 1 AuxInfo=1/0/N:9,10,7,8,1,2,3,6,4,5/E:(1,2)(5,6,7)(9,10)/CRV:1.3,2.3,3.3,8.2,9.2,10.2/rA:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s5s6;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30245.inp" -scrdir="/scratch/" chk=000035139.chk nprocshared=4 mem=3GB #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 000035139 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 14 14 14 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 9 10 8 8 8 7 9 7 10 9 10 8 11 12 1.8106 1.8085 1.8098 1.3429 1.3427 1.3426 1.3428 1.3428 1.3429 1.491 1.0828 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 7 7 9 4 4 5 1 1 1 2 2 3 4 4 6 5 5 6 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 10 5 8 8 2 3 7 3 7 7 6 11 11 6 12 12 113.365 113.3736 113.369 126.6352 116.6839 116.6809 105.565 107.8755 110.8327 105.7853 115.7336 110.6093 126.6316 116.6725 116.6959 126.6256 116.6813 116.6931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 9 9 7 7 10 10 7 7 10 10 9 9 4 4 4 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 7 7 10 10 9 9 10 10 8 8 8 8 8 8 5 8 6 11 4 8 6 12 4 11 5 12 1 2 3 1 2 3 0.0025 179.9884 0.0015 -179.9945 -0.0083 -179.9942 0.0115 -179.9993 0.001 179.9971 -0.0082 -179.9974 59.9963 -179.8636 -59.6059 -120.0164 0.1237 120.3814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 58 100 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 12 12 12 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= 2926 NPrTT= 14074 LenC2= 2627 LenP2D= 8648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00885 0.01620 0.02448 0.02448 0.02448 0.02449 0.02450 0.11088 0.11763 0.15956 0.16001 0.21036 0.23133 0.23893 0.25000 0.25000 0.25032 0.25258 0.25329 0.25700 0.29844 0.33965 0.35654 0.35860 0.51514 0.51623 0.55706 0.56531 0.56585 0.57240 RFO step: Lambda=-2.86153159D-05 EMin= 8.84880590D-03 1 2 3 0.00206248 0.00000298 0.00000000 0.00000239 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.52128 3.48527 3.52079 2.58228 2.57649 2.57586 2.58542 2.58539 2.57995 2.89874 2.06645 2.06652 2.00630 2.00228 1.99484 2.18266 2.02382 2.07670 1.90063 1.90611 1.89528 1.90072 1.96457 1.89589 2.18872 2.04583 2.04864 2.19158 2.04359 2.04801 -0.00025 3.14158 -0.00002 3.14155 0.00024 3.14158 0.00005 3.14140 0.00026 -3.14131 -0.00028 3.14155 1.03785 -3.13959 -1.03332 -2.10352 0.00222 2.10850 0.00039 -0.00109 0.00040 0.00072 -0.00031 -0.00115 0.00088 0.00132 -0.00003 -0.00025 0.00001 0.00003 -0.00061 -0.00034 -0.00003 0.00104 -0.00055 -0.00048 0.00046 -0.00003 -0.00026 0.00046 -0.00036 -0.00027 0.00002 0.00005 -0.00008 -0.00008 -0.00008 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00017 0.00000 0.00017 -0.00017 0.00001 0.00017 0.00008 -0.00074 0.00011 0.00005 -0.00010 -0.00028 0.00005 0.00007 -0.00006 0.00059 -0.00011 -0.00011 -0.00055 -0.00066 -0.00073 0.00061 -0.00051 -0.00010 -0.00060 -0.00059 0.00061 -0.00059 0.00050 0.00065 0.00059 -0.00028 -0.00031 0.00074 -0.00046 -0.00028 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00180 -0.00442 0.00187 0.00139 -0.00047 -0.00215 0.00175 0.00268 0.00012 -0.00067 0.00006 0.00012 -0.00269 -0.00172 0.00046 0.00401 -0.00219 -0.00183 0.00265 -0.00116 -0.00146 0.00258 -0.00114 -0.00153 0.00030 0.00028 -0.00057 -0.00035 -0.00061 0.00096 0.00006 0.00017 -0.00002 0.00005 0.00005 -0.00006 -0.00022 0.00033 -0.00013 -0.00020 0.00026 -0.00030 -0.00159 0.00002 0.00149 -0.00149 0.00012 0.00159 0.00188 -0.00516 0.00198 0.00144 -0.00057 -0.00243 0.00180 0.00275 0.00006 -0.00009 -0.00004 0.00001 -0.00324 -0.00238 -0.00028 0.00463 -0.00270 -0.00193 0.00205 -0.00175 -0.00085 0.00198 -0.00064 -0.00088 0.00089 -0.00001 -0.00088 0.00039 -0.00107 0.00069 0.00007 0.00017 -0.00002 0.00005 0.00003 -0.00007 -0.00020 0.00033 -0.00012 -0.00019 0.00024 -0.00029 -0.00158 0.00001 0.00149 -0.00149 0.00010 0.00159 3.52316 3.48010 3.52277 2.58372 2.57592 2.57342 2.58722 2.58815 2.58001 2.89866 2.06641 2.06654 2.00306 1.99989 1.99456 2.18729 2.02112 2.07478 1.90268 1.90435 1.89443 1.90271 1.96394 1.89502 2.18961 2.04582 2.04776 2.19196 2.04252 2.04870 -0.00018 -3.14143 -0.00004 -3.14159 0.00027 3.14151 -0.00015 -3.14146 0.00014 -3.14150 -0.00003 3.14127 1.03627 -3.13958 -1.03182 -2.10501 0.00232 2.11009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001320 0.000433 0.006820 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.517582e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 9 10 8 8 8 7 9 7 10 9 10 8 11 12 1.8634 1.8443 1.8631 1.3665 1.3634 1.3631 1.3681 1.3681 1.3653 1.5339 1.0935 1.0936 -DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = 0.0009|-DE/DX = 0.0013|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 7 7 9 4 4 5 1 1 1 2 2 3 4 4 6 5 5 6 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 10 5 8 8 2 3 7 3 7 7 6 11 11 6 12 12 114.9527 114.722 114.2958 125.0572 115.9564 118.9864 108.8982 109.2118 108.5916 108.9034 112.5618 108.6268 125.4042 117.2172 117.3786 125.5682 117.0893 117.3425 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 9 9 7 7 10 10 7 7 10 10 9 9 4 4 4 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 9 9 7 7 10 10 9 9 10 10 8 8 8 8 8 5 8 6 11 4 8 6 12 4 11 5 12 1 2 3 1 2 -0.0142 -180.0005 -0.0012 -180.0025 0.0135 179.9994 0.0028 -180.0108 0.015 -179.9837 -0.0159 179.9977 59.4643 -179.8854 -59.2046 -120.523 0.1273 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 196.42189999999994 AuxInfo=1/0/N:9,10,7,8,1,2,3,6,4,5/E:(1,2)(5,6,7)(9,10)/CRV:1.3,2.3,3.3,8.2,9.2,10.2/rA:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s5s6;s9;s10;/rC:;;;;;;;;;;;; 0.000000 2.882017 0.000000 2.926644 2.885600 0.000000 3.125550 4.036482 3.116309 0.000000 3.718790 2.910947 3.717834 2.399517 0.000000 5.104741 5.218049 5.098578 2.399543 2.399528 0.000000 2.724243 2.799144 2.719959 1.342870 1.342627 2.681017 0.000000 1.810584 1.808471 1.809806 2.413439 2.413197 4.172027 1.491010 0.000000 4.342599 5.037413 4.333851 1.342737 2.681050 1.342832 2.244199 3.613193 0.000000 4.759831 4.249967 4.756903 2.681137 1.342770 1.342852 2.244134 3.613102 2.244316 0.000000 4.996357 6.022993 4.985906 2.069001 3.763870 2.069341 3.227628 4.477767 1.082820 3.227873 0.000000 5.651202 4.780332 5.649776 3.763985 2.069149 2.069351 3.227594 4.477690 3.227877 1.082849 4.120029 0.000000 1.3574768 0.6404294 0.5863497 -14.05853 -10.08755 -10.04181 -10.01736 -10.01727 -9.21211 -9.21200 -9.20762 -7.03878 -7.03868 -7.03459 -7.02371 -7.02360 -7.02320 -7.02309 -7.01899 -7.01855 -1.01639 -0.91121 -0.89231 -0.87324 -0.78188 -0.77639 -0.70004 -0.67387 -0.59449 -0.55544 -0.51597 -0.47556 -0.45063 -0.44217 -0.43613 -0.41752 -0.35014 -0.34971 -0.34536 -0.31525 -0.31395 -0.30725 -0.28484 -0.28444 -0.26848 -0.25807 -0.24963 -0.13955 -0.12486 -0.07261 -0.04610 -0.02876 0.03492 0.10761 0.11882 0.12160 0.14112 0.16738 0.18795 0.20853 0.23266 0.23630 0.24907 0.28749 0.28875 0.29541 0.31902 0.34390 0.36280 0.37358 0.39956 0.41341 0.42250 0.45786 0.49450 0.52312 0.53573 0.53981 0.55942 0.58532 0.59246 0.60896 0.62723 0.63225 0.65110 0.65886 0.68960 0.71413 0.72622 0.75586 0.75732 0.76473 0.77533 0.80325 0.89137 0.91547 0.95579 1.00986 1.06523 1.12162 1.17637 1.27138 1.31987 1.40393 5.84772 5.84868 5.86444 5.86952 5.87344 5.88198 5.88623 5.89646 5.90410 8.59304 8.69454 8.75639 22.36267 22.41225 22.41897 22.53428 31.41815 31.42096 31.48930 217.47248 217.58012 217.65127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73216 -100.73206 -100.72776 -14.06362 -14.06266 -14.05853 -10.08755 -10.04181 -10.01736 -10.01727 -9.21211 -9.21200 -9.20762 -7.03878 -7.03868 -7.03459 -7.02371 -7.02360 -7.02320 -7.02309 -7.01899 -7.01855 -1.01639 -0.91121 -0.89231 -0.87324 -0.78188 -0.77639 -0.70004 -0.67387 -0.59449 -0.55544 -0.51597 -0.47556 -0.45063 -0.44217 -0.43613 -0.41752 -0.35014 -0.34971 -0.34536 -0.31525 -0.31395 -0.30725 -0.28484 -0.28444 -0.26848 -0.25807 -0.24963 -0.13955 -0.12486 -0.07261 -0.04610 -0.02876 0.03492 0.10761 0.11882 0.12160 0.14112 0.16738 0.18795 0.20853 0.23266 0.23630 0.24907 0.28749 0.28875 0.29541 0.31902 0.34390 0.36280 0.37358 0.39956 0.41341 0.42250 0.45786 0.49450 0.52312 0.53573 0.53981 0.55942 0.58532 0.59246 0.60896 0.62723 0.63225 0.65110 0.65886 0.68960 0.71413 0.72622 0.75586 0.75732 0.76473 0.77533 0.80325 0.89137 0.91547 0.95579 1.00986 1.06523 1.12162 1.17637 1.27138 1.31987 1.40393 5.84772 5.84868 5.86444 5.86952 5.87344 5.88198 5.88623 5.89646 5.90410 8.59304 8.69454 8.75639 22.36267 22.41225 22.41897 22.53428 31.41815 31.42096 31.48930 217.47248 217.58012 217.65127 -0.00038 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00923 -0.11647 -0.00031 -0.00001 0.00133 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00116 0.00972 -0.00057 0.01134 -0.02465 -0.01485 -0.00910 -0.00202 -0.00955 0.00186 -0.00783 0.00672 -0.00254 0.00387 0.00597 -0.00223 -0.00034 -0.00016 -0.00042 -0.00005 0.00053 -0.00033 0.00045 0.00101 0.00020 -0.00014 -0.00010 0.00260 -0.00071 -0.00555 0.00349 0.00556 0.00341 -0.00229 0.00037 -0.00236 -0.00054 0.00028 -0.00284 0.00189 -0.00062 0.00374 -0.00004 -0.00121 -0.00753 0.00511 -0.00296 -0.00079 -0.00079 0.00132 0.00543 -0.00610 -0.00172 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-0.00001 -0.78407 -0.40667 0.21996 0.04182 -0.29418 0.61266 -0.00171 -0.08637 -0.42453 -2.24300 0.02100 1.47300 0.00907 -1.44681 0.98219 0.57672 -0.00650 0.65403 -0.03878 1.58319 -0.06482 0.00234 -0.00082 0.29419 0.00450 -0.09179 -0.71863 -0.95312 0.00465 0.05482 -0.00088 -0.00539 1.18238 -0.47772 -1.97823 -0.02478 -0.31293 0.03717 0.14433 0.10108 1.09541 0.05146 0.22089 -0.01105 1.19479 -1.31227 -1.74252 2.88338 0.74787 -2.05743 1.01885 -0.00179 -0.01207 -0.00077 -0.00226 -0.05832 -0.00111 0.00047 0.07194 -0.03294 -0.22278 -0.00013 -0.01204 -0.10450 -0.06321 0.01920 0.01985 -0.06115 -0.03503 -0.04728 -0.04494 -0.00005 -0.00272 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74387 1.22397 0.97483 1.01099 1.09504 0.90571 1.80010 1.79877 1.78832 0.22733 0.22742 0.22853 0.89213 0.87537 0.73970 0.88256 0.82666 0.59828 0.74387 1.22396 0.97502 1.01035 1.09810 0.89715 1.79839 1.78529 1.80346 0.22731 0.22887 0.22698 0.87244 0.69994 0.93569 0.83931 0.52722 0.93125 0.74387 1.22397 0.97483 1.01099 1.09507 0.90565 1.80021 1.79858 1.78841 0.22731 0.22743 0.22851 0.89360 0.87291 0.74096 0.88392 0.82274 0.60001 1.15979 0.83019 0.90242 0.71575 1.00015 1.10739 0.82484 -0.04055 0.17276 0.25719 1.15981 0.83016 0.90440 0.71866 1.00179 1.10564 0.82090 -0.01598 0.17579 0.26372 1.15983 0.83023 0.90683 0.71090 1.16820 0.94351 0.81338 0.26855 -0.12500 0.27759 1.17435 0.81411 0.78543 0.21850 0.91226 0.88952 0.77164 -0.24573 0.14795 0.22491 1.17461 0.81365 0.69608 1.13588 0.90388 0.79103 0.78982 0.21847 0.19824 0.15491 1.17443 0.81413 0.79521 0.43789 0.89402 0.96728 0.71975 0.17466 0.16219 0.17154 1.17443 0.81411 0.79457 0.44309 0.89332 0.96792 0.71762 0.17989 0.16010 0.17204 0.51799 0.20746 0.51809 0.20676 -1.9894 0.0489 0.0016 1.9900 -80.6352 -77.4975 -76.4905 0.1259 -0.0009 -0.0078 -2.4275 0.7102 1.7173 0.1259 -0.0009 -0.0078 -114.7880 4.2134 -0.0587 -57.2756 0.7271 -0.0295 -41.9843 -2.1158 0.0206 -0.0215 -1876.1148 -572.4611 -379.9612 2.0812 -0.0304 7.1073 0.0584 0.0010 0.0457 -334.7313 -351.3393 -160.4486 0.1139 0.1653 -9.5614 0 0 0 0 0 0 0 0 0 0 0 0 196.42189999999994 AuxInfo=1/0/N:9,10,7,8,1,2,3,6,4,5/E:(1,2)(5,6,7)(9,10)/CRV:1.3,2.3,3.3,8.2,9.2,10.2/rA:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s5s6;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.016607 0.000000 3.037800 3.016494 0.000000 3.139359 4.081575 3.137313 0.000000 3.802128 2.946749 3.804851 2.421785 0.000000 5.160510 5.284325 5.161120 2.427351 2.430782 0.000000 2.765463 2.815221 2.765843 1.366483 1.363084 2.735315 0.000000 1.863382 1.844324 1.863123 2.460724 2.497500 4.268886 1.533949 0.000000 4.373931 5.110799 4.372802 1.363421 2.727274 1.368131 2.301772 3.697058 0.000000 4.848930 4.310243 4.851202 2.722997 1.368147 1.365251 2.299931 3.722218 2.296243 0.000000 5.014830 6.104623 5.012711 2.102023 3.820786 2.107978 3.293017 4.560749 1.093520 3.290297 0.000000 5.757334 4.846155 5.760426 3.816547 2.104832 2.105055 3.290418 4.597576 3.290609 1.093557 4.194353 0.000000 1.2608438 0.6228215 0.5681223 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= 125 125 125 125 125 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 2926 NPrTT= 14074 LenC2= 2617 LenP2D= 8593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.07D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1697.22474731201 -1697.19379318284 0.030954129168 -1697.30558726684 -0.111794084004 -1697.30640200962 -0.000814742777 -1697.33425246245 -0.027850452834 -1697.33637936390 -0.002126901447 -1697.33658247571 -0.000203111812 -1697.33659606485 -0.000013589137 -1697.33670214921 -0.000106084365 -1697.33670170196 0.000000447253 -1697.33670242782 -0.000000725856 -1697.33670252014 -0.000000092325 -1697.33670252353 -0.000000003387 -1697.33670252374 -0.000000000216 -1697.33670252376 -0.000000000011 -1697.33670252376 -0.000000000008 -1697.33670252376 0.000000000008 -1697.33670252 17 1.692932997420e+03 -5.590469775118e+03 1.414486962685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 402653184 MDV= 368499027 LenX= 368499027 LenY= 368482202 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82680471e-01 1.92528720e-02 6.48082819e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 7 7 7 6 6 6 6 1 1 0.001655262 -0.016223500 -0.023549997 -0.000037924 0.024851173 0.000347885 0.002041816 -0.016186779 0.023566668 0.006095411 -0.012625422 -0.000075750 0.005673883 0.010796199 -0.000039186 -0.016360241 0.001717212 -0.000004209 0.015468972 0.008133486 -0.000197372 0.021790648 0.001597007 -0.000061883 -0.011983772 -0.026741855 -0.000030788 -0.016254601 0.024732738 0.000057019 -0.003984484 -0.007394955 -0.000014955 -0.004104970 0.007344696 0.000002567 0.026741855 0.012399175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1697.34724932812 -1697.34742149792 -0.000172169801 -1697.34741328014 0.000008217778 -1697.34743009058 -0.000016810437 -1697.34743132075 -0.000001230166 -1697.34744768049 -0.000016359749 -1697.34744794681 -0.000000266317 -1697.34744788581 0.000000061004 -1697.34744798631 -0.000000100498 -1697.34744799128 -0.000000004979 -1697.34744799165 -0.000000000370 -1697.34744799168 -0.000000000025 -1697.34744799166 0.000000000019 -1697.34744799 13 1.692201399822e+03 -5.555769938074e+03 1.397666585577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 402653184 MDV= 368499027 LenX= 368499027 LenY= 368482202 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734374 -100.734359 -100.733436 -14.064406 -14.063717 -14.060314 -10.097052 -10.046138 -10.021687 -10.021048 -9.212941 -9.212916 -9.212078 -7.039819 -7.039801 -7.039134 -7.024674 -7.024657 -7.024231 -7.024218 -7.023704 -7.023150 -0.995942 -0.892373 -0.877276 -0.855354 -0.774910 -0.774481 -0.688798 -0.666050 -0.592135 -0.544282 -0.509894 -0.463654 -0.444305 -0.438517 -0.426969 -0.416859 -0.349049 -0.342703 -0.338478 -0.312725 -0.310420 -0.302171 -0.289590 -0.286895 -0.274661 -0.255166 -0.247792 -0.142280 -0.127748 -0.100194 -0.055907 -0.043883 0.022718 0.092105 0.104100 0.109257 0.145930 0.163828 0.170015 0.211182 0.226040 0.227582 0.245562 0.276526 0.290445 0.297025 0.315318 0.338812 0.351790 0.374120 0.385981 0.398804 0.409896 0.434420 0.492066 0.507294 0.522876 0.531667 0.557401 0.584618 0.593465 0.604651 0.632383 0.634190 0.655037 0.659676 0.691755 0.714574 0.724408 0.751493 0.753583 0.764481 0.775141 0.800531 0.895532 0.912706 0.943114 0.990231 1.046290 1.107236 1.165344 1.271076 1.316518 1.403924 5.839049 5.841805 5.863410 5.871687 5.874763 5.886243 5.887405 5.889134 5.898330 8.571585 8.672920 8.725719 22.352347 22.397081 22.406744 22.503361 31.414601 31.417158 31.485607 217.446827 217.550425 217.611126 137.016936 137.016937 137.016879 22.044945 22.044884 22.045776 15.961033 15.955728 15.955209 15.955185 21.398417 21.398432 21.398391 20.478245 20.478253 20.477907 20.498115 20.498130 20.498734 20.498736 20.498183 20.498951 1.799875 2.057409 2.125789 2.346608 3.147365 3.139082 2.119734 1.821122 2.121982 1.745488 1.680282 1.542479 1.640839 1.788568 1.715999 1.763973 2.081598 1.606597 1.530321 2.343963 2.314442 2.364232 2.420556 2.511033 2.640248 1.982530 2.114582 2.021406 1.804859 3.047583 2.700694 2.442600 2.338339 1.889972 1.989215 1.714090 1.382843 1.429111 1.758897 1.300108 1.944977 2.217596 1.067248 2.228040 1.266235 1.643700 1.817708 1.960658 2.113220 1.585166 2.752036 2.552068 2.193250 3.701145 2.373934 3.871191 2.069559 2.838684 3.070703 2.310299 2.096681 3.167027 2.390465 2.323782 3.047931 2.813988 2.803011 2.587054 3.185806 2.782475 3.142263 2.887954 2.868636 2.475896 2.473129 3.062100 3.837742 3.357552 3.637282 3.101952 2.658549 3.947554 3.676075 4.126858 16.520016 16.523248 16.540754 16.532416 16.513653 16.583468 16.546269 16.510038 16.547663 34.759157 34.776578 34.804842 57.408492 57.399075 57.399939 57.380817 80.074568 80.072965 80.069446 561.666791 561.779784 561.845682 1.692201399822D+03 PT174.100S Mon May 8 12:10:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl N N N C C C C H H 0.160427 0.175411 0.161029 0.070057 0.035101 0.045976 0.307055 -0.876566 -0.311107 -0.317086 0.274554 0.275149 0.00000 -14.06031 -10.09705 -10.04614 -10.02169 -10.02105 -9.21294 -9.21292 -9.21208 -7.03982 -7.03980 -7.03913 -7.02467 -7.02466 -7.02423 -7.02422 -7.02370 -7.02315 -0.99594 -0.89237 -0.87728 -0.85535 -0.77491 -0.77448 -0.68880 -0.66605 -0.59213 -0.54428 -0.50989 -0.46365 -0.44430 -0.43852 -0.42697 -0.41686 -0.34905 -0.34270 -0.33848 -0.31272 -0.31042 -0.30217 -0.28959 -0.28689 -0.27466 -0.25517 -0.24779 -0.14228 -0.12775 -0.10019 -0.05591 -0.04388 0.02272 0.09210 0.10410 0.10926 0.14593 0.16383 0.17002 0.21118 0.22604 0.22758 0.24556 0.27653 0.29045 0.29703 0.31532 0.33881 0.35179 0.37412 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-0.02945 0.00005 -0.01500 -0.00028 0.05897 -0.02859 -0.06430 -0.08992 -0.00006 -0.05929 -0.00394 -0.00018 0.04555 -0.02006 0.02576 -0.00001 -0.07004 0.00188 0.17010 0.02294 -0.04969 -0.02856 0.18091 0.00084 -0.32779 0.40776 0.73964 -1.07114 -0.12075 0.56918 -0.19587 -0.00001 -0.00118 -0.00683 -0.00881 0.00001 -0.00005 0.00343 -0.00003 -0.00554 0.02940 0.00002 0.01060 0.01729 0.01747 0.01352 -0.00340 0.01637 0.00192 0.00755 0.00558 0.00000 0.00200 0.00006 0.00006 0.00006 0.00089 -0.00016 0.00128 0.00133 0.00182 -0.00015 0.00202 0.00083 0.00216 0.00165 -0.00043 0.00046 -0.00014 0.00005 0.00006 0.00038 0.00034 0.00000 -0.00008 0.00091 -0.02359 0.01921 -0.00881 -0.00001 0.00050 0.00121 -0.01292 -0.01888 -0.00306 -0.05616 -0.00001 0.06616 0.06852 0.00004 -0.09513 -0.11660 0.00019 -0.00001 -0.01113 -0.00024 -0.01268 0.04096 0.00000 0.00014 0.10837 -0.12275 0.00000 -0.00005 -0.03195 -0.08160 0.00011 0.00007 -0.62150 0.59997 0.42824 0.06803 -0.00023 0.66841 0.00034 0.56918 -0.25477 -2.05147 0.99780 0.00049 0.00049 -1.59302 1.00716 0.18985 0.00123 -0.26980 -1.56001 0.75357 0.33964 0.00155 -0.11618 -0.00072 0.20915 -0.19666 -0.67486 -0.98936 -0.00315 0.00776 0.00300 0.00093 1.14994 -0.74086 -1.80752 0.00191 -0.48368 0.02148 0.04004 0.25604 1.12425 -0.03392 -0.17798 -0.00244 1.11606 -1.34481 -1.76087 2.83863 0.62882 -2.03229 0.95403 0.00013 -0.00475 0.04529 0.07734 -0.00011 0.00106 -0.05959 0.00035 -0.00906 -0.20351 0.00008 -0.02081 -0.11238 -0.05057 0.03435 0.01407 -0.07512 0.00975 -0.05009 -0.04076 0.00001 -0.00468 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74388 1.22395 0.97498 1.01112 1.09743 0.91027 1.80112 1.79786 1.78734 0.22740 0.22763 0.22879 0.90308 0.86193 0.72454 0.91294 0.82822 0.61658 0.74388 1.22395 0.97513 1.01049 1.10081 0.90238 1.79971 1.78354 1.80314 0.22726 0.22911 0.22703 0.88822 0.67589 0.93134 0.86917 0.53237 0.93018 0.74388 1.22395 0.97498 1.01112 1.09744 0.91023 1.80113 1.79772 1.78747 0.22740 0.22765 0.22878 0.90326 0.86018 0.72620 0.91299 0.82555 0.61890 1.15984 0.83019 0.90168 0.73391 0.99084 1.09975 0.81706 -0.02375 0.18237 0.26610 1.15985 0.83017 0.90266 0.73883 0.98494 1.10357 0.81543 -0.01242 0.19448 0.27135 1.15989 0.83022 0.90667 0.73360 1.16036 0.93015 0.80635 0.27944 -0.10845 0.28376 1.17445 0.81417 0.78429 0.26245 0.89492 0.87222 0.76164 -0.22482 0.14842 0.22424 1.17480 0.81366 0.70109 1.11121 0.87526 0.76476 0.75840 0.17247 0.18618 0.16526 1.17451 0.81417 0.79550 0.45467 0.87712 0.95414 0.71395 0.16481 0.15162 0.17993 1.17451 0.81415 0.79476 0.45992 0.87645 0.95342 0.71247 0.17070 0.14913 0.18124 0.51148 0.21746 0.51148 0.21702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl N N N C C C C H H 0.120919 0.146400 0.121168 0.042028 0.011149 0.018007 0.288023 -0.723074 -0.280419 -0.286756 0.271058 0.271498 0.00000 -7.63603592e-01 4.77837578e-02 1.43471109e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9409 0.1215 0.0004 1.9447 -80.6160 -77.0053 -76.7511 0.2719 0.0017 -0.0004 -2.4918 1.1188 1.3730 0.2719 0.0017 -0.0004 -117.3289 5.5454 -0.1276 -58.7152 2.0772 -0.0209 -42.1128 -2.2458 -0.0079 -0.0217 -1916.4937 -603.9086 -402.7449 5.9709 -0.5208 13.7495 -0.1217 -0.5694 -0.1544 -341.7259 -362.8820 -169.6508 0.0449 -0.0088 -8.7221 0 -1697.347448 8.997E-9 7.535E-4 -1.8526264,0.8318012,1.0208252,0.2021645,0.0012587,-0.0003157 C01 [X(C4H2Cl3N3)] -0.7636036 0.0477838 0.0001435 @ -0.000013512 -0.000385161 -0.000242303 -0.000666371 -0.000891523 0.000000873 -0.000011160 -0.000392425 0.000256946 0.000117463 -0.001244400 -0.000001267 0.002038822 -0.000507911 -0.000004254 -0.000684178 0.001042330 -0.000008308 -0.001361044 0.001695688 0.000009808 0.000444973 0.001741551 -0.000022306 0.001148129 -0.000896386 -0.000004374 -0.001042824 -0.000243694 0.000020329 -0.000045102 0.000014194 0.000002952 0.000074802 0.000067736 -0.000008098 196.42189999999994 AuxInfo=1/0/N:9,10,7,8,1,2,3,6,4,5/E:(1,2)(5,6,7)(9,10)/CRV:1.3,2.3,3.3,8.2,9.2,10.2/rA:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s5s6;s9;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035139 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H2Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.42189999999994 0 1 AuxInfo=1/0/N:9,10,7,8,1,2,3,6,4,5/E:(1,2)(5,6,7)(9,10)/CRV:1.3,2.3,3.3,8.2,9.2,10.2/rA:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s5s6;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6126.inp" -scrdir="/scratch/" chk=000035139-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 000035139 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 14 14 14 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002035 0.000753 0.014251 0.005191 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.392648e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.5544812536 128 284 128 49 49 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 196.42189999999994 AuxInfo=1/0/N:9,10,7,8,1,2,3,6,4,5/E:(1,2)(5,6,7)(9,10)/CRV:1.3,2.3,3.3,8.2,9.2,10.2/rA:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s5s6;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.016607 0.000000 3.037800 3.016494 0.000000 3.139359 4.081575 3.137312 0.000000 3.802128 2.946750 3.804851 2.421785 0.000000 5.160509 5.284326 5.161120 2.427351 2.430782 0.000000 2.765462 2.815222 2.765843 1.366483 1.363085 2.735315 0.000000 1.863382 1.844325 1.863122 2.460723 2.497500 4.268886 1.533949 0.000000 4.373931 5.110800 4.372802 1.363421 2.727274 1.368131 2.301772 3.697057 0.000000 4.848929 4.310243 4.851202 2.722997 1.368146 1.365251 2.299931 3.722217 2.296243 0.000000 5.014830 6.104623 5.012711 2.102023 3.820786 2.107978 3.293016 4.560749 1.093520 3.290297 0.000000 5.757333 4.846155 5.760426 3.816546 2.104832 2.105055 3.290418 4.597576 3.290609 1.093557 4.194353 0.000000 C4H2Cl3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 196.42189999999994 AuxInfo=1/0/N:9,10,7,8,1,2,3,6,4,5/E:(1,2)(5,6,7)(9,10)/CRV:1.3,2.3,3.3,8.2,9.2,10.2/rA:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s2s3s7;s4s6;s5s6;s9;s10;/rC:;;;;;;;;;;;; 1.2608437 0.6228215 0.5681223 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= 2926 NPrTT= 14074 LenC2= 2617 LenP2D= 8593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.07D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1697.23077473858 -1696.89251112569 0.338263612889 -1697.28524120107 -0.392730075380 -1697.23961553377 0.045625667295 -1697.33929505025 -0.099679516474 -1697.34679423736 -0.007499187111 -1697.34733523184 -0.000540994482 -1697.34742047004 -0.000085238196 -1697.34742933335 -0.000008863309 -1697.34743030239 -0.000000969045 -1697.34744882549 -0.000018523102 -1697.34744902252 -0.000000197022 -1697.34744887205 0.000000150465 -1697.34744913374 -0.000000261690 -1697.34744914911 -0.000000015365 -1697.34744914975 -0.000000000643 -1697.34744914975 -0.000000000001 -1697.34744914978 -0.000000000027 -1697.34744914977 0.000000000005 -1697.34744915 19 1.692201400686e+03 -5.555769903769e+03 1.397666572679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227642. IVT= 69466 IEndB= 69466 NGot= 402653184 MDV= 368498823 LenX= 368498823 LenY= 368481998 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= 8256 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35162150. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 9.93D-15 2.56D-09 XBig12= 1.82D+02 5.22D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.93D-15 2.56D-09 XBig12= 8.55D+01 2.25D+00. 36 vectors produced by pass 2 Test12= 9.93D-15 2.56D-09 XBig12= 7.86D-01 1.53D-01. 36 vectors produced by pass 3 Test12= 9.93D-15 2.56D-09 XBig12= 2.28D-03 8.46D-03. 36 vectors produced by pass 4 Test12= 9.93D-15 2.56D-09 XBig12= 9.07D-07 1.19D-04. 13 vectors produced by pass 5 Test12= 9.93D-15 2.56D-09 XBig12= 2.13D-10 3.91D-06. 3 vectors produced by pass 6 Test12= 9.93D-15 2.56D-09 XBig12= 9.97D-14 5.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 196 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.206 0.418 92.704 -0.002 -0.001 65.621 182.737 1.931 204.784 -0.012 -0.005 125.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT260.899S Mon May 8 12:11:56 2017 -100.73437 -100.73436 -100.73344 -14.06441 -14.06372 -14.06031 -10.09705 -10.04614 -10.02169 -10.02105 -9.21294 -9.21292 -9.21208 -7.03982 -7.03980 -7.03913 -7.02467 -7.02466 -7.02423 -7.02422 -7.02370 -7.02315 -0.99594 -0.89237 -0.87728 -0.85535 -0.77491 -0.77448 -0.68880 -0.66605 -0.59213 -0.54428 -0.50989 -0.46365 -0.44430 -0.43852 -0.42697 -0.41686 -0.34905 -0.34270 -0.33848 -0.31272 -0.31042 -0.30217 -0.28959 -0.28689 -0.27466 -0.25517 -0.24779 -0.14228 -0.12775 -0.10019 -0.05591 -0.04388 0.02272 0.09211 0.10410 0.10926 0.14593 0.16383 0.17002 0.21118 0.22604 0.22758 0.24556 0.27653 0.29045 0.29703 0.31532 0.33881 0.35179 0.37412 0.38598 0.39880 0.40990 0.43442 0.49207 0.50729 0.52288 0.53167 0.55740 0.58462 0.59346 0.60465 0.63238 0.63419 0.65504 0.65968 0.69175 0.71457 0.72441 0.75149 0.75358 0.76448 0.77514 0.80053 0.89553 0.91271 0.94312 0.99023 1.04629 1.10724 1.16534 1.27108 1.31652 1.40392 5.83905 5.84181 5.86341 5.87169 5.87476 5.88624 5.88740 5.88913 5.89833 8.57158 8.67292 8.72572 22.35235 22.39708 22.40674 22.50336 31.41460 31.41716 31.48561 217.44683 217.55043 217.61113 1-A. 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