Gaussian 09 GINC-KIMIK2076 CBGUSER 000213769 EM64L-G09RevD.01 26-Nov-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 267.06919999999985 0 1 AuxInfo=1/0/N:11,12,6,8,17,15,5,16,7,10,18,14,13,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,17.2/rA:36ClClNN2CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s3s4s8;s7;s10;s10;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31061.inp" -scrdir="/scratch/" chk=000213769.chk nprocshared=4 mem=3GB #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 000213769 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 14 18 5 7 9 9 13 6 19 20 8 21 22 10 23 24 9 25 26 11 12 27 28 29 30 31 32 33 14 15 16 17 34 18 35 18 36 1.7217 1.7244 1.4958 1.4828 1.4135 1.3068 1.4111 1.5433 1.1157 1.1094 1.5379 1.1031 1.1042 1.5502 1.119 1.1099 1.5208 1.1074 1.1058 1.5323 1.5326 1.1212 1.0951 1.0959 1.0999 1.0945 1.0959 1.0975 1.4137 1.4128 1.3947 1.3929 1.0909 1.3956 1.0913 1.3993 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 7 9 3 3 3 6 6 19 5 5 5 8 8 21 3 3 3 10 10 23 6 6 6 9 9 25 3 3 4 7 7 7 11 11 12 10 10 10 28 28 29 10 10 10 31 31 32 4 4 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 13 6 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 8 8 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 16 17 17 118.5461 110.3195 120.5261 124.2473 105.9639 111.5894 108.0407 111.5971 111.9442 107.6943 106.1628 111.1816 110.8919 111.322 110.8945 106.4638 114.7222 106.5321 108.0967 109.4034 110.9597 106.7454 106.0312 111.6697 111.8829 110.4097 110.6937 106.2268 120.9002 109.4761 129.4409 111.5861 109.4154 108.3413 110.5396 108.7742 108.0904 111.878 111.025 111.3927 107.1807 107.7231 107.4168 112.1687 111.1116 111.161 107.365 107.8114 106.9822 121.7913 119.3706 118.4313 119.4151 118.8061 121.7765 120.4806 119.053 120.4593 117.9807 120.9038 121.1153 119.2907 120.4295 120.2797 118.9023 119.0595 122.0382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 13 13 9 9 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 25 25 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 4 4 15 15 4 4 14 14 1 1 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 10 23 24 10 23 24 4 8 4 8 3 8 14 15 8 21 22 8 21 22 8 21 22 9 25 26 9 25 26 9 25 26 11 12 27 11 12 27 11 12 27 3 4 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 16 1 16 17 34 17 34 18 35 18 35 18 36 18 36 2 17 2 17 2 16 2 16 159.708 38.0448 -80.1621 14.8193 -106.8439 134.9492 -75.4944 163.2958 48.891 65.7381 -55.4716 -169.8765 170.819 -13.6507 26.7309 -157.7388 176.4981 1.9574 75.6911 -111.7466 -10.0312 -131.25 110.505 111.6271 -9.5918 -127.8368 -127.5815 111.1996 -7.0454 2.3621 -117.9429 123.1344 123.4907 3.1857 -115.737 -118.1723 121.5227 2.5999 81.1125 -156.2367 -38.6101 -159.264 -36.6132 81.0134 -41.7456 80.9052 -161.4682 6.7514 -178.2161 127.8722 -57.0952 -114.7874 60.2452 64.9348 -175.3718 -55.7039 -57.0701 62.6232 -177.7089 -175.5984 -55.9051 63.7628 -59.0472 -179.2318 61.7436 64.2251 -55.9596 -174.9841 -176.831 62.9843 -56.0402 -7.1669 172.2648 -179.7966 -0.3649 -172.681 6.3603 0.1315 179.1728 179.9517 0.0563 0.5167 -179.3788 -0.0664 179.7908 -179.0941 0.7631 179.6015 -0.4487 -0.5033 179.4465 -179.8201 0.2302 0.3225 -179.6273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 209 216 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 10194 LenP2D= 32107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00288 0.00329 0.00351 0.00536 0.00637 0.00859 0.01525 0.01816 0.01891 0.01980 0.02055 0.02107 0.02120 0.02135 0.02149 0.02153 0.02519 0.03034 0.03500 0.03557 0.04410 0.04670 0.04806 0.05088 0.05103 0.05257 0.05386 0.05443 0.05465 0.05530 0.05556 0.05762 0.05975 0.06857 0.07235 0.08162 0.08353 0.09552 0.09666 0.10941 0.13058 0.15790 0.15928 0.15983 0.15998 0.16001 0.16004 0.16008 0.16024 0.16110 0.17027 0.17183 0.20373 0.21566 0.22408 0.23333 0.23393 0.24381 0.24499 0.24885 0.24966 0.24995 0.25338 0.27097 0.27534 0.28246 0.28994 0.29340 0.29451 0.30119 0.30662 0.31595 0.31677 0.31955 0.32583 0.32656 0.32826 0.32994 0.33070 0.33212 0.33234 0.33437 0.33906 0.34008 0.34143 0.34174 0.34266 0.34371 0.34630 0.34711 0.34719 0.36062 0.40992 0.41948 0.42331 0.44040 0.45101 0.45496 0.46203 0.47559 0.66074 RFO step: Lambda=-2.11966740D-07. 1 2 3 0.00132262 0.00000120 0.00000000 0.00000088 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.46258 3.45043 2.79592 2.77983 2.60902 2.48659 2.64650 2.93666 2.09624 2.08983 2.93414 2.08279 2.08676 2.93734 2.09243 2.09384 2.89452 2.09003 2.08361 2.91916 2.92132 2.09254 2.09438 2.08914 2.08843 2.09391 2.08839 2.09008 2.69899 2.70109 2.66010 2.66130 2.06794 2.65919 2.06516 2.66270 2.06653 2.16678 1.97536 2.13994 2.16910 1.80331 1.93928 1.92748 1.94953 1.96390 1.88084 1.81570 1.95542 1.91626 1.96938 1.92007 1.88649 1.99999 1.87783 1.88399 1.89156 1.91548 1.89220 1.81051 1.95312 1.98127 1.90092 1.94192 1.87549 2.12342 1.89220 2.26711 1.95765 1.90419 1.86377 1.94225 1.89787 1.89553 1.93955 1.93074 1.94539 1.87938 1.89113 1.87504 1.93910 1.93321 1.94400 1.87862 1.88556 1.88080 2.17228 2.08536 2.02074 2.08611 2.04522 2.15153 2.13672 2.04798 2.09847 2.06195 2.10542 2.11581 2.07479 2.10476 2.10363 2.07573 2.08700 2.12041 -2.90324 1.28701 -0.79920 0.28772 -1.80522 2.39176 -1.78648 2.39206 0.35335 1.30124 -0.80341 -2.84212 -3.11107 0.00098 0.07902 -3.09212 -3.07745 0.10068 1.21626 -2.03517 -0.44620 -2.57884 1.60803 1.63970 -0.49294 -2.58925 -2.52525 1.62530 -0.47101 0.44884 -1.59764 2.55894 2.57222 0.52574 -1.60087 -1.60276 2.63394 0.50734 1.05218 -3.07082 -1.02524 -3.13396 -0.97378 1.07180 -1.07052 1.08967 3.13524 -0.29001 2.81880 1.79256 -1.38181 -2.42641 0.68241 1.05000 3.13671 -1.06141 -1.08876 0.99795 3.08301 3.10726 -1.08922 0.99585 -1.09902 3.09709 1.00404 1.07025 -1.01683 -3.10987 -3.12438 1.07173 -1.02132 -0.06291 3.05051 -3.09834 0.01508 -3.06311 0.07111 -0.02205 3.11217 3.11610 -0.02306 0.00206 -3.13709 0.01177 -3.13361 -3.12225 0.01556 3.13728 -0.01358 -0.00676 3.12556 3.13919 0.00693 0.00138 -3.13088 0.00004 0.00000 0.00003 -0.00006 0.00003 -0.00007 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00005 0.00002 0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00004 -0.00002 -0.00006 0.00002 0.00005 0.00008 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00014 -0.00007 -0.00007 -0.00001 0.00007 -0.00005 0.00013 -0.00011 -0.00002 0.00012 0.00000 -0.00004 -0.00001 -0.00010 0.00002 -0.00008 -0.00006 0.00008 -0.00001 0.00004 0.00004 -0.00004 -0.00007 0.00007 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00007 -0.00005 0.00009 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 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0.00263 -0.00022 -0.00023 -0.00020 -0.00036 -0.00037 -0.00034 -0.00025 -0.00026 -0.00024 -0.00042 -0.00041 -0.00049 -0.00018 -0.00017 -0.00025 -0.00027 -0.00025 -0.00033 -0.00021 -0.00011 -0.00023 -0.00013 0.00009 0.00005 0.00010 0.00006 0.00015 0.00014 0.00005 0.00004 0.00000 -0.00007 0.00004 -0.00003 0.00007 0.00005 0.00008 0.00007 -0.00009 -0.00008 -0.00003 -0.00001 3.46272 3.45045 2.79601 2.77974 2.60904 2.48652 2.64643 2.93666 2.09628 2.08982 2.93416 2.08286 2.08671 2.93741 2.09243 2.09386 2.89451 2.08999 2.08366 2.91905 2.92136 2.09259 2.09437 2.08916 2.08847 2.09390 2.08840 2.09006 2.69900 2.70108 2.66009 2.66129 2.06794 2.65920 2.06515 2.66269 2.06653 2.16699 1.97524 2.13985 2.16923 1.80345 1.93934 1.92738 1.94926 1.96411 1.88080 1.81563 1.95535 1.91639 1.96933 1.92018 1.88644 2.00005 1.87762 1.88407 1.89146 1.91562 1.89224 1.81054 1.95304 1.98136 1.90111 1.94175 1.87543 2.12345 1.89225 2.26710 1.95780 1.90417 1.86370 1.94234 1.89781 1.89543 1.93961 1.93077 1.94537 1.87933 1.89110 1.87506 1.93903 1.93329 1.94400 1.87860 1.88555 1.88081 2.17225 2.08540 2.02073 2.08605 2.04519 2.15163 2.13666 2.04802 2.09848 2.06185 2.10545 2.11588 2.07484 2.10475 2.10359 2.07574 2.08696 2.12044 -2.90358 1.28687 -0.79927 0.28743 -1.80530 2.39174 -1.78582 2.39297 0.35428 1.30184 -0.80257 -2.84125 -3.11334 0.00130 0.07680 -3.09175 -3.07539 0.09954 1.21720 -2.03421 -0.44606 -2.57856 1.60833 1.63986 -0.49264 -2.58893 -2.52518 1.62551 -0.47078 0.44885 -1.59784 2.55880 2.57209 0.52539 -1.60115 -1.60292 2.63357 0.50703 1.05204 -3.07076 -1.02535 -3.13441 -0.97403 1.07138 -1.07091 1.08948 3.13488 -0.29023 2.82146 1.79237 -1.37912 -2.42665 0.68503 1.04978 3.13648 -1.06161 -1.08912 0.99758 3.08267 3.10701 -1.08948 0.99561 -1.09944 3.09668 1.00356 1.07006 -1.01700 -3.11012 -3.12465 1.07147 -1.02165 -0.06312 3.05041 -3.09857 0.01496 -3.06303 0.07116 -0.02195 3.11223 3.11625 -0.02292 0.00211 -3.13705 0.01177 -3.13367 -3.12221 0.01553 3.13735 -0.01353 -0.00668 3.12562 3.13909 0.00685 0.00135 -3.13089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.004273 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.483120e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 14 18 5 7 9 9 13 6 19 20 8 21 22 10 23 24 9 25 26 11 12 27 28 29 30 31 32 33 14 15 16 17 34 18 35 18 36 1.8323 1.8259 1.4795 1.471 1.3806 1.3158 1.4005 1.554 1.1093 1.1059 1.5527 1.1022 1.1043 1.5544 1.1073 1.108 1.5317 1.106 1.1026 1.5448 1.5459 1.1073 1.1083 1.1055 1.1052 1.108 1.1051 1.106 1.4282 1.4294 1.4077 1.4083 1.0943 1.4072 1.0928 1.409 1.0936 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 7 9 3 3 3 6 6 19 5 5 5 8 8 21 3 3 3 10 10 23 6 6 6 9 9 25 3 3 4 7 7 7 11 11 12 10 10 10 28 28 29 10 10 10 31 31 32 4 4 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 13 6 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 8 8 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 16 17 17 124.1476 113.1799 122.6094 124.2804 103.322 111.1125 110.4366 111.6998 112.5231 107.764 104.0318 112.0371 109.7934 112.8373 110.0118 108.088 114.5909 107.5919 107.9449 108.3784 109.7487 108.4152 103.7347 111.9055 113.5186 108.9144 111.2641 107.4575 121.6631 108.4148 129.8958 112.1648 109.1023 106.7859 111.2825 108.7398 108.6058 111.1283 110.6234 111.4629 107.6807 108.3539 107.432 111.1025 110.7645 111.3831 107.637 108.0348 107.7617 124.4624 119.4822 115.78 119.5252 117.1826 123.2736 122.4248 117.3406 120.2333 118.1413 120.6316 121.227 118.8765 120.5939 120.5293 118.9308 119.5764 121.4907 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 13 13 9 9 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 25 25 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 4 4 15 15 4 4 14 14 1 1 13 13 13 13 34 34 14 14 35 35 15 15 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 6 19 20 10 23 24 10 23 24 4 8 4 8 3 8 14 15 8 21 22 8 21 22 8 21 22 9 25 26 9 25 26 9 25 26 11 12 27 11 12 27 11 12 27 3 4 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 16 1 16 17 34 17 34 18 35 18 35 18 36 18 36 2 17 2 17 2 16 2 -166.3433 73.7401 -45.791 16.4852 -103.4315 137.0375 -102.3576 137.0549 20.2452 74.5555 -46.0321 -162.8418 -178.2513 0.0559 4.5276 -177.1653 -176.325 5.7687 69.6863 -116.6066 -25.5656 -147.7567 92.1336 93.9476 -28.2435 -148.3531 -144.6863 93.1226 -26.9871 25.7168 -91.538 146.6163 147.3776 30.1229 -91.7229 -91.8314 150.9139 29.0682 60.2854 -175.9451 -58.7422 -179.5628 -55.7933 61.4096 -61.3362 62.4332 179.6362 -16.6166 161.5053 102.7063 -79.1718 -139.023 39.0989 60.1606 179.72 -60.8145 -62.3814 57.1781 176.6436 178.0329 -62.4077 57.0578 -62.9694 177.45 57.5274 61.3207 -58.26 -178.1825 -179.0139 61.4054 -58.5171 -3.6044 174.7815 -177.5217 0.8642 -175.5035 4.0744 -1.2635 178.3143 178.5393 -1.321 0.1182 -179.7422 0.6744 -179.5424 -178.8916 0.8916 179.7532 -0.7783 -0.3873 179.0812 179.8622 0.3971 0.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:11,12,6,8,17,15,5,16,7,10,18,14,13,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,17.2/rA:36ClClNN2CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s3s4s8;s7;s10;s10;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371844 0.000000 4.376550 8.185304 0.000000 3.022328 5.922991 2.367060 0.000000 4.977842 9.111039 1.495846 3.621021 0.000000 4.632942 8.440815 2.426744 3.726848 1.543278 0.000000 4.828612 8.770318 1.482818 2.895422 2.560505 3.799304 0.000000 3.520916 6.913080 2.396685 2.558408 2.463358 1.537881 3.771666 0.000000 3.312467 6.821902 1.413509 1.306807 2.388312 2.443254 2.515150 1.520750 0.000000 4.330991 8.856904 2.554324 3.404697 3.298785 4.405880 1.550202 4.332338 3.189628 0.000000 5.112953 10.056963 3.275146 4.660249 3.340045 4.520352 2.549301 4.891419 4.116793 1.532318 0.000000 5.133555 9.255260 3.827344 4.203618 4.750788 5.893209 2.516259 5.680543 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22405 0.97438 1.00958 1.08652 0.92379 1.79649 1.80157 1.79105 0.22729 0.22747 0.22785 0.84942 0.90756 0.77938 0.80273 0.94133 0.69690 0.74381 1.22406 0.97421 1.01013 1.08559 0.92426 1.78418 1.80166 1.80331 0.22824 0.22760 0.22705 0.69383 0.90770 0.93323 0.54816 0.94542 0.95681 1.15932 0.83093 0.82938 0.73168 0.93504 1.01489 1.08863 0.06000 0.19975 0.29519 1.15947 0.83061 0.85330 0.75959 0.94688 1.01501 1.03788 -0.05693 0.24945 0.28416 1.17434 0.81416 0.73248 0.62961 0.90439 0.86268 0.85852 0.11958 0.13121 0.14011 1.17425 0.81425 0.72308 0.62276 0.83992 0.91352 0.92230 0.05497 0.19024 0.21071 1.17435 0.81419 0.73321 0.65784 0.89265 0.82366 0.90722 0.16400 0.08189 0.15160 1.17422 0.81417 0.72402 0.64059 0.90614 0.88355 0.90493 0.14134 0.13143 0.19162 1.17450 0.81415 0.77673 0.33074 0.84555 0.85445 0.81634 -0.03566 0.13361 0.17193 1.17433 0.81418 0.72787 0.52701 0.90164 0.85122 0.86122 0.10763 0.01721 0.05021 1.17424 0.81426 0.72642 0.68604 0.89495 0.91980 0.90339 0.17431 0.22387 0.19317 1.17423 0.81430 0.72646 0.68939 0.92342 0.88490 0.91236 0.23275 0.15679 0.20719 1.17435 0.81397 0.76231 0.33997 0.85343 0.83372 0.90458 -0.07505 0.12020 -0.14738 1.17432 0.81386 0.74394 0.67109 0.89777 0.87856 0.83482 0.05730 0.22019 0.03969 1.17435 0.81405 0.75320 0.52954 0.91374 0.80776 0.90806 0.02088 0.24745 0.18289 1.17432 0.81402 0.74914 0.49860 0.89861 0.82454 0.91687 0.00254 0.20968 0.12926 1.17435 0.81409 0.75256 0.49626 0.92870 0.80251 0.90154 0.07039 0.17977 0.08787 1.17434 0.81403 0.75100 0.61005 0.79419 0.86967 0.94413 -0.05494 0.20625 0.04292 0.51610 0.27674 0.51561 0.25494 0.51486 0.25224 0.51551 0.24523 0.50552 0.25731 0.51328 0.28546 0.50767 0.23693 0.50927 0.23464 0.50947 0.24819 0.51481 0.27325 0.51498 0.26210 0.52008 0.27284 0.51528 0.27700 0.51439 0.26888 0.51355 0.25085 0.51386 0.22796 0.50994 0.21690 0.51380 0.23234 -3.6354 -2.6592 -0.8765 4.5886 -123.6097 -117.9799 -118.6935 -0.4646 1.9555 0.1912 -3.5154 2.1145 1.4009 -0.4646 1.9555 0.1912 -174.4166 -62.2486 6.0741 -41.8439 -30.4838 2.4157 -16.3967 -18.5754 -9.5393 -11.1339 -7216.2099 -1489.1354 -920.0468 -408.4959 -301.7214 -352.7914 -59.1529 -221.8981 -64.3854 -1417.8298 -1261.2938 -415.7505 -50.5672 -86.7264 -129.4931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:11,12,6,8,17,15,5,16,7,10,18,14,13,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,17.2/rA:36ClClNN2CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s3s4s8;s7;s10;s10;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549567 0.000000 4.344033 8.305302 0.000000 3.155646 6.078031 2.354753 0.000000 5.076500 9.245795 1.479537 3.632032 0.000000 4.901493 8.547007 2.379828 3.703179 1.554016 0.000000 5.036422 8.918019 1.471024 2.868087 2.606976 3.800008 0.000000 3.559470 7.038925 2.363972 2.581295 2.448641 1.552681 3.782281 0.000000 3.382451 6.964197 1.380632 1.315849 2.388151 2.426170 2.501808 1.531717 0.000000 4.683104 9.016344 2.546173 3.353635 3.595908 4.803511 1.554373 4.551600 3.265757 0.000000 4.868080 9.846833 3.081798 4.348379 3.568894 4.858148 2.571787 4.829016 3.918626 1.544753 0.000000 5.955568 9.880900 3.868201 4.466821 4.912371 6.199598 2.525587 5.997190 4.614013 1.545896 2.551393 0.000000 2.824291 4.681215 3.665993 1.400469 4.785068 4.502395 4.261441 3.089370 2.401806 4.579901 5.504599 5.629010 0.000000 1.832318 4.097550 4.490239 2.502978 5.449736 5.071478 5.166328 3.542365 3.221996 5.166553 5.819470 6.295030 1.428245 0.000000 4.125344 4.111118 4.663034 2.444325 5.785279 5.391305 5.146311 4.075207 3.469380 5.633911 6.731754 6.479563 1.429356 2.420471 0.000000 2.774075 2.792834 5.869315 3.792512 6.789203 6.259032 6.537532 4.706555 4.562665 6.509357 7.169123 7.550748 2.495489 1.407664 2.824405 0.000000 4.638805 2.803391 6.000343 3.747950 7.060524 6.517827 6.519376 5.117768 4.737341 6.891054 7.937553 7.708500 2.486972 2.807462 1.408299 2.457032 0.000000 4.086437 1.825891 6.489082 4.252502 7.474999 6.875653 7.097594 5.361875 5.160117 7.249060 8.108749 8.165781 2.855332 2.414582 2.425958 1.407184 1.409039 0.000000 5.043373 9.724005 2.145197 4.225019 1.109280 2.218158 3.027135 3.003945 3.026637 3.582320 3.082064 4.937897 5.338946 5.776590 6.492351 7.124506 7.720539 7.975035 0.000000 6.143456 10.106251 2.134163 4.376428 1.105891 2.225888 2.835541 3.371309 3.227004 4.021336 4.046287 5.104594 5.598241 6.407715 6.454211 7.742711 7.777288 8.326042 1.789427 0.000000 5.259088 9.080454 3.306621 4.630917 2.216988 1.102168 4.695803 2.225751 3.359536 5.544477 5.326299 6.984751 5.310603 5.660471 6.255593 6.775724 7.280529 7.490867 2.429875 2.814021 0.000000 5.730700 8.767658 2.900266 4.087713 2.190109 1.104266 4.199456 2.191739 2.941554 5.432434 5.671242 6.707114 4.843769 5.604107 5.474538 6.715402 6.598569 7.130693 3.071136 2.400281 1.786038 0.000000 5.306140 8.510470 2.091536 2.642142 3.384506 4.326311 1.107268 4.118370 2.695035 2.174263 3.512661 2.705053 3.962671 5.068362 4.586243 6.354322 5.969101 6.713962 4.000346 3.534960 5.335426 4.529270 0.000000 6.038816 9.975266 2.096655 3.905100 2.678332 4.070581 1.108011 4.437488 3.367761 2.192636 2.830340 2.781908 5.305394 6.234471 6.125888 7.611244 7.519293 8.151995 3.046155 2.486133 4.889217 4.356575 1.796905 0.000000 2.877029 6.921334 2.970779 3.031979 2.982349 2.217068 4.313410 1.105999 2.160481 4.748493 4.780391 6.263792 3.322072 3.314712 4.489036 4.427493 5.368899 5.323172 3.157948 4.029811 2.451209 3.079132 4.778413 5.020706 0.000000 3.923296 6.416619 3.226496 2.858097 3.384517 2.234473 4.572739 1.102600 2.187894 5.426030 5.856760 6.800718 2.959033 3.454999 3.632094 4.391781 4.524605 4.830569 4.051872 4.162033 2.823861 2.425808 4.693191 5.251309 1.780629 0.000000 3.791320 8.030273 2.761016 2.748619 3.987637 4.916772 2.153228 4.311486 2.984181 1.107324 2.170604 2.169858 3.778886 4.229937 4.885255 5.524579 6.047832 6.299568 4.021810 4.618774 5.668766 5.592746 2.470796 3.078717 4.391999 5.091886 0.000000 5.887055 10.833723 3.447395 5.120732 3.626811 5.078476 2.839766 5.365699 4.541309 2.202005 1.108298 2.835454 6.372020 6.795847 7.542479 8.170694 8.809717 9.067487 3.078915 3.825191 5.489935 5.806519 3.838299 2.647976 5.420252 6.415586 3.102445 0.000000 5.044980 10.109079 4.094188 5.015823 4.623086 5.833734 3.531972 5.667386 4.760352 2.193508 1.105526 2.784977 6.031689 6.162792 7.284630 7.430884 8.398237 8.444811 4.053182 5.140645 6.237447 6.699129 4.348399 3.836606 5.470963 6.677258 2.531543 1.787389 0.000000 4.229784 9.433101 2.789761 4.104041 3.030302 4.132351 2.848696 4.088213 3.466531 2.203845 1.105151 3.520238 5.167217 5.341994 6.486370 6.688659 7.645114 7.712997 2.375937 3.725530 4.465036 5.065642 3.849808 3.218322 3.888392 5.156586 2.509367 1.794728 1.782013 0.000000 6.852730 10.871920 4.201992 5.233710 5.011983 6.432688 2.804567 6.487666 5.186344 2.202500 2.826660 1.108050 6.491519 7.229311 7.317081 8.526425 8.602915 9.126972 5.005577 4.982660 7.179835 6.873107 3.091749 2.603192 6.822927 7.332113 3.101739 2.660109 3.153961 3.854617 0.000000 6.099243 10.128866 4.717598 5.111336 5.732865 6.996872 3.498908 6.693120 5.346264 2.196009 2.795833 1.105126 6.135818 6.605928 7.039177 7.790194 8.167988 8.487113 5.608390 6.018339 7.711314 7.600828 3.719345 3.805647 6.809502 7.518737 2.525815 3.182246 2.573014 3.801781 1.786368 0.000000 6.182174 9.504290 4.132341 4.316562 5.348082 6.510895 2.763081 6.192662 4.706633 2.204511 3.520687 1.106021 5.396200 6.207125 6.031940 7.384430 7.236850 7.824213 5.574667 5.505435 7.404637 6.890303 2.475188 3.125156 6.573580 6.857113 2.516824 3.855715 3.800462 4.378612 1.791616 1.786149 0.000000 4.984254 4.978687 4.584790 2.633946 5.727621 5.426832 4.931676 4.330989 3.587703 5.630002 6.857145 6.338307 2.162712 3.408310 1.094305 3.918500 2.175494 3.423050 6.558555 6.228439 6.389570 5.333308 4.204955 5.808895 4.965219 3.895485 5.037535 7.557156 7.499904 6.718893 7.079010 7.014587 5.777250 0.000000 2.885303 2.933072 6.602274 4.677275 7.430837 6.882471 7.295082 5.345894 5.335142 7.116301 7.608934 8.182349 3.479614 2.177943 3.917175 1.092836 3.450388 2.183796 7.636277 8.441819 7.268041 7.432953 7.215036 8.367044 4.864914 5.094545 6.104283 8.643962 7.757218 7.066884 9.177430 8.312331 8.104275 5.011177 0.000000 5.732175 2.937685 6.816885 4.621508 7.874404 7.302064 7.276771 5.983506 5.606238 7.737240 8.867698 8.450162 3.474627 3.901015 2.178716 3.446078 1.093560 2.178697 8.609915 8.506878 8.092296 7.251448 6.617452 8.229261 6.329663 5.300377 6.937273 9.702647 9.353202 8.624539 9.314628 8.942658 7.876331 2.515919 4.352929 0.000000 0.6055961 0.1619452 0.1550532 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 10131 LenP2D= 31824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.05D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1572.44877573322 -1572.51924300486 -0.070467271642 -1572.73351072065 -0.214267715785 -1571.68468275479 1.048827965865 -1572.68142120088 -0.996738446096 -1572.82751436661 -0.146093165726 -1572.82934065362 -0.001826287014 -1572.82952520770 -0.000184554077 -1572.82960365474 -0.000078447045 -1572.82960791352 -0.000004258776 -1572.82988806505 -0.000280151527 -1572.82988840512 -0.000000340075 -1572.82988796760 0.000000437517 -1572.82988865305 -0.000000685443 -1572.82988868343 -0.000000030384 -1572.82988868474 -0.000000001312 -1572.82988868491 -0.000000000165 -1572.82988868494 -0.000000000034 -1572.82988868491 0.000000000029 -1572.82988868 19 1.567543545268e+03 -6.812112758549e+03 2.117324985822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43027664e+00 -1.04619669e+00 -3.44831353e-01 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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027429373 0.012572262 -0.038329171 0.046379429 0.011228791 -0.002510539 0.006985878 0.004739672 -0.025595229 0.003064551 0.001734874 0.003392022 -0.009282242 -0.002223308 0.007627842 -0.001465789 -0.009976684 -0.003822221 0.009721554 -0.002352925 0.017200482 0.009624388 -0.001011142 -0.003183993 -0.013205736 -0.004355682 0.012341088 0.006875396 0.000219096 -0.001925204 0.000683120 -0.000322568 -0.006994452 0.004353777 0.004226522 0.000197735 -0.019186714 -0.002780768 0.002612756 0.019707532 -0.007615505 0.025123605 -0.003157308 -0.001580546 0.003276977 0.001794433 0.001764681 -0.003543441 0.004864349 -0.002806154 0.006343145 -0.023256366 -0.005921101 0.002313961 0.006242266 -0.006398611 0.006260290 -0.000532278 0.000740412 -0.002973028 -0.000794310 0.000565951 0.000280673 -0.000312119 0.000840526 0.000468668 -0.002378150 -0.002219029 -0.007544192 0.000939887 0.000503715 -0.001798092 -0.001117136 0.001143909 0.003070614 0.000286753 0.001784943 0.001218283 -0.005997321 -0.002001932 0.005718104 -0.006457528 -0.001013766 0.004945504 -0.000195077 0.005101372 -0.004529208 -0.002568892 0.002877929 -0.003467445 -0.007127133 -0.002145017 0.004111504 -0.001502021 0.004494316 -0.004843264 0.004011934 0.000387709 0.003469612 -0.002137950 -0.000235913 0.000980504 0.000651857 0.000390138 -0.001146732 0.001916340 -0.000356167 0.001252842 0.046379429 0.009333888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1572.85345443779 -1572.85352605234 -0.000071614552 -1572.85352511864 0.000000933701 -1572.85392529680 -0.000400178156 -1572.85392521317 0.000000083634 -1572.85392529371 -0.000000080544 -1572.85392587907 -0.000000585360 -1572.85392590362 -0.000000024550 -1572.85392590384 -0.000000000225 -1572.85392590390 -0.000000000052 -1572.85392590387 0.000000000025 -1572.85392590 11 1.566878272747e+03 -6.764987651733e+03 2.094177458638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702873 -100.697244 -14.030685 -13.980313 -9.980510 -9.964482 -9.961585 -9.952982 -9.946302 -9.930038 -9.923052 -9.917218 -9.916931 -9.913725 -9.911869 -9.900453 -9.882556 -9.882283 -9.181804 -9.176244 -7.007430 -7.002028 -6.993978 -6.993540 -6.988192 -6.988013 -0.902518 -0.840808 -0.803875 -0.778968 -0.745491 -0.741855 -0.707248 -0.683592 -0.672927 -0.637441 -0.623749 -0.613118 -0.564180 -0.556013 -0.543613 -0.518409 -0.496885 -0.471771 -0.454396 -0.439265 -0.436540 -0.420479 -0.405711 -0.396539 -0.394657 -0.387182 -0.386561 -0.376432 -0.365848 -0.359336 -0.348883 -0.343151 -0.340668 -0.337729 -0.329434 -0.326972 -0.321497 -0.308156 -0.302216 -0.290807 -0.283211 -0.278179 -0.271529 -0.269165 -0.262992 -0.242633 -0.225294 -0.195254 -0.175996 -0.047562 -0.040056 -0.030100 -0.010595 0.010195 0.064940 0.068112 0.078478 0.092127 0.096445 0.102980 0.119122 0.121467 0.124231 0.127958 0.131589 0.132464 0.138472 0.141744 0.147406 0.157817 0.161800 0.163929 0.172779 0.175748 0.185176 0.190293 0.194613 0.202451 0.208430 0.211789 0.216288 0.220282 0.234845 0.241201 0.250230 0.258687 0.267457 0.273895 0.277903 0.285244 0.288075 0.291035 0.306308 0.316295 0.323751 0.330932 0.333907 0.338579 0.344102 0.346978 0.350439 0.352592 0.358158 0.365520 0.378125 0.381925 0.384383 0.395393 0.402147 0.407891 0.408746 0.419006 0.421888 0.425259 0.438008 0.441661 0.455019 0.460138 0.474697 0.490914 0.506425 0.515269 0.526836 0.538257 0.542337 0.552885 0.575793 0.589549 0.606098 0.607481 0.631064 0.642817 0.652960 0.680389 0.698135 0.703550 0.715484 0.739444 0.763397 0.774145 0.779917 0.815286 0.824139 0.844951 0.872159 0.891975 0.898317 0.911230 0.938478 0.944060 0.957060 0.964151 0.971294 0.982393 0.985789 1.013567 1.035836 1.046731 1.057544 1.072085 1.083459 1.102933 1.106604 1.130130 1.140840 1.154583 1.166482 1.171367 1.193428 1.199573 1.211101 1.260710 1.277007 1.304429 1.315770 1.405530 1.410588 1.414454 1.517244 1.574636 5.879695 5.896821 5.907974 5.914737 5.916300 5.947412 8.789505 8.878801 22.280638 22.443641 22.495711 22.520211 22.535199 22.571350 22.600014 22.619145 22.635867 22.642049 22.659864 22.673686 22.682226 22.768817 31.525242 31.607245 217.685781 217.791673 137.016880 137.016912 22.045685 22.045070 15.957398 15.955690 15.956707 15.955876 15.958610 15.958252 15.954087 15.955066 15.957726 15.956000 15.954758 15.959378 15.957161 15.957172 21.398293 21.398109 20.479438 20.479087 20.497371 20.497617 20.497652 20.497491 1.808068 1.847936 2.015454 2.644630 1.537320 2.207453 1.464545 1.868694 1.902660 1.826802 1.543286 1.359033 1.499573 1.538307 1.775152 1.413384 1.455631 1.214515 1.049068 1.440586 1.355367 1.537998 1.372865 1.342042 1.023965 1.420776 1.445459 1.064039 1.227509 1.191851 1.233837 1.658996 1.470265 1.083222 1.205873 1.506908 1.217268 1.647522 1.333524 1.281644 1.373181 1.569508 1.537151 2.251401 2.400851 1.869363 1.538776 1.809874 1.792517 1.461618 1.726896 2.669204 1.861077 2.734914 1.296750 1.091343 1.290530 1.721270 1.095617 1.199309 1.183160 1.343612 1.321741 1.134273 1.063035 1.292381 1.463632 1.092042 1.355236 1.049288 1.399288 1.399942 1.260880 1.236091 1.171876 1.278874 1.081707 1.165290 1.134299 1.277128 1.332836 1.374527 1.522871 1.582693 2.085103 1.418773 1.207764 1.505875 1.430938 1.355955 1.528504 1.516437 1.705024 1.332192 1.262181 1.669571 1.403938 2.086390 1.625366 2.044097 1.755316 1.662635 1.613197 1.892854 1.994039 1.687619 1.617303 2.177618 1.924089 1.793830 1.860497 2.030812 1.893066 2.131729 2.185894 1.875365 2.306201 1.898287 2.576851 2.279206 1.929707 2.537514 2.183012 2.089420 3.292795 2.430082 2.004096 2.199617 2.919325 2.123741 2.698559 2.290293 2.948805 2.391820 3.003452 2.796062 2.453749 2.781465 2.681876 2.558284 2.742960 2.765623 2.526044 2.832300 2.714504 2.858162 2.839561 2.889548 3.032875 3.051363 2.922697 3.073611 2.993679 2.993040 3.018799 2.850495 3.130819 2.666752 2.678444 2.756178 2.972100 2.783835 3.081327 2.632859 2.734328 2.846801 2.691087 2.684742 2.994682 2.807063 3.244278 2.712968 2.638170 2.825448 2.953809 2.804041 3.245667 3.232758 3.750945 4.023573 16.519517 16.517377 16.537280 16.575069 16.560020 16.513448 34.841850 34.902946 57.408219 57.408749 57.412705 57.408026 57.410602 57.406328 57.396223 57.396953 57.396669 57.395044 57.377548 57.385806 57.383521 57.382584 80.071539 80.069377 561.889566 562.008913 1.566878272747D+03 PT5614.600S 2017-11-26T04:16:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.011171 -0.019241 -0.144785 -0.079402 -0.367078 -0.465996 -0.400607 -0.512003 0.117655 -0.032530 -0.710456 -0.721789 0.419913 -0.331535 -0.351920 -0.217579 -0.208043 -0.151638 0.207155 0.229452 0.232898 0.239260 0.237168 0.201265 0.255398 0.256083 0.242333 0.211938 0.222921 0.207081 0.207723 0.216723 0.235606 0.258183 0.273158 0.253859 0.00000 -9.96448 -9.96158 -9.95298 -9.94630 -9.93004 -9.92305 -9.91722 -9.91693 -9.91373 -9.91187 -9.90045 -9.88256 -9.88228 -9.18180 -9.17624 -7.00743 -7.00203 -6.99398 -6.99354 -6.98819 -6.98801 -0.90252 -0.84081 -0.80388 -0.77897 -0.74549 -0.74186 -0.70725 -0.68359 -0.67293 -0.63744 -0.62375 -0.61312 -0.56418 -0.55601 -0.54361 -0.51841 -0.49688 -0.47177 -0.45440 -0.43926 -0.43654 -0.42048 -0.40571 -0.39654 -0.39466 -0.38718 -0.38656 -0.37643 -0.36585 -0.35934 -0.34888 -0.34315 -0.34067 -0.33773 -0.32943 -0.32697 -0.32150 -0.30816 -0.30222 -0.29081 -0.28321 -0.27818 -0.27153 -0.26916 -0.26299 -0.24263 -0.22529 -0.19525 -0.17600 -0.04756 -0.04006 -0.03010 -0.01060 0.01019 0.06494 0.06811 0.07848 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97472 1.00993 1.08710 0.92989 1.79720 1.80173 1.78859 0.22772 0.22786 0.22855 0.85256 0.90476 0.74148 0.85785 0.96850 0.70491 0.74383 1.22403 0.97452 1.01048 1.08698 0.92809 1.78244 1.80197 1.80317 0.22891 0.22793 0.22735 0.66462 0.90738 0.92784 0.58177 0.97106 0.97392 1.15916 0.83108 0.81868 0.70359 0.95649 1.02310 1.10523 0.06264 0.19768 0.30000 1.15945 0.83064 0.85069 0.75484 0.95017 1.02379 1.03254 -0.05996 0.25289 0.29262 1.17434 0.81423 0.73419 0.62539 0.90880 0.81035 0.90709 0.11893 0.09144 0.17158 1.17428 0.81424 0.72366 0.63753 0.83157 0.89428 0.93623 0.05718 0.13953 0.25579 1.17434 0.81419 0.73515 0.63659 0.89444 0.84420 0.89163 0.15798 0.07348 0.15004 1.17424 0.81418 0.72387 0.64728 0.90950 0.85759 0.91889 0.15672 0.10556 0.19705 1.17448 0.81420 0.77582 0.31443 0.84833 0.86883 0.80761 -0.05891 0.13122 0.17206 1.17434 0.81417 0.72720 0.53793 0.91285 0.84759 0.84828 0.12869 0.04128 0.01013 1.17427 0.81434 0.72503 0.69301 0.90023 0.91841 0.88269 0.20011 0.23710 0.15825 1.17426 0.81432 0.72430 0.69791 0.90125 0.89835 0.90213 0.20054 0.19222 0.19769 1.17437 0.81401 0.76237 0.35753 0.85777 0.81874 0.90402 -0.06652 0.15993 -0.17712 1.17448 0.81385 0.74121 0.71965 0.88185 0.86615 0.78504 0.04991 0.23592 0.00919 1.17438 0.81406 0.75295 0.54351 0.90707 0.79221 0.91329 0.02484 0.25566 0.17915 1.17435 0.81405 0.75132 0.51328 0.89266 0.80676 0.92778 0.00605 0.21844 0.11703 1.17438 0.81412 0.75351 0.50909 0.91910 0.78665 0.91252 0.05657 0.20645 0.08029 1.17447 0.81404 0.74629 0.65052 0.74702 0.85503 0.93881 -0.03921 0.22681 -0.00747 0.51530 0.26182 0.51579 0.25905 0.51356 0.25486 0.51435 0.25194 0.51030 0.25787 0.51397 0.29250 0.50692 0.23896 0.51061 0.23468 0.51338 0.23436 0.51017 0.29528 0.51063 0.26855 0.51268 0.26632 0.51004 0.29101 0.51045 0.27069 0.51080 0.26960 0.51225 0.23361 0.50770 0.21653 0.51159 0.23438 Mulliken charges: 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 Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.071202 -0.066313 -0.157640 -0.087671 -0.356336 -0.464291 -0.372040 -0.504888 0.151932 -0.042456 -0.703431 -0.702975 0.394889 -0.277240 -0.357119 -0.221731 -0.212672 -0.106309 0.222876 0.225166 0.231571 0.233709 0.231829 0.193534 0.254127 0.254702 0.252264 0.194545 0.220818 0.221000 0.198953 0.218861 0.219597 0.254139 0.275771 0.254030 0.00000 -1.77003819e+00 -1.30136803e+00 2.19634089e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4990 -3.3077 0.0558 5.5844 -126.1130 -117.4869 -118.5757 1.1573 1.2802 0.5685 -5.3878 3.2383 2.1495 1.1573 1.2802 0.5685 -204.0867 -57.1746 38.6041 -52.3421 -35.2726 10.1693 -19.6384 -18.1883 0.6821 -7.9902 -7531.9878 -1509.4083 -1013.2253 -323.0058 -191.3630 -296.6184 -65.2067 -113.7935 -63.8844 -1454.0939 -1314.0945 -432.5480 -51.9216 -48.7469 -95.0895 0 -1572.8539259 7.227E-9 4.19E-5 -4.0056989,2.4075795,1.5981194,0.8604014,0.9518012,0.4226643 C01 [X(C14H18Cl2N2)] -1.7700382 -1.301368 0.0219634 @ -0.000021506 -0.000005162 -0.000028179 -0.000004222 0.000003323 0.000014758 -0.000108516 0.000120478 -0.000011253 0.000004739 0.000017846 -0.000135349 0.000039297 -0.000032674 -0.000019541 -0.000009135 0.000011041 0.000008560 0.000012501 -0.000034604 -0.000004250 -0.000021456 0.000066633 -0.000060612 0.000089364 -0.000137429 0.000277872 -0.000049073 -0.000036266 -0.000046332 0.000020210 0.000011590 0.000036811 0.000018154 0.000007836 0.000018119 -0.000034043 0.000012331 0.000004891 0.000047305 0.000008855 0.000057608 -0.000016625 -0.000015168 0.000007430 -0.000000697 0.000011219 -0.000017768 -0.000017937 -0.000001104 -0.000014558 -0.000002502 -0.000002315 0.000011531 0.000004002 -0.000015566 -0.000029264 -0.000006862 0.000026969 0.000003107 0.000000765 -0.000010426 -0.000026162 0.000003995 0.000005173 -0.000027120 0.000021012 -0.000005071 -0.000019491 -0.000012704 -0.000009915 0.000008142 0.000007463 -0.000026295 0.000000171 0.000022970 0.000016203 0.000014120 0.000023341 0.000012223 -0.000009129 0.000005310 0.000006083 -0.000016249 -0.000010356 0.000005710 -0.000002897 0.000011316 -0.000013746 -0.000009420 -0.000000363 -0.000002962 -0.000009790 -0.000004249 0.000006770 0.000002890 -0.000011606 -0.000003941 0.000000096 -0.000000235 -0.000001747 0.000006834 -0.000000521 0.000003364 0.000005547 0.000000868 0.000000746 0.000008874 267.06919999999985 AuxInfo=1/0/N:11,12,6,8,17,15,5,16,7,10,18,14,13,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,17.2/rA:36ClClNN2CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s3s4s8;s7;s10;s10;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000213769 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.06919999999985 0 1 AuxInfo=1/0/N:11,12,6,8,17,15,5,16,7,10,18,14,13,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,17.2/rA:36ClClNN2CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s3s4s8;s7;s10;s10;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27968.inp" -scrdir="/scratch/" chk=000213769-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 000213769 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000068 0.115060 0.028364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.0779733673 232 528 232 75 75 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:11,12,6,8,17,15,5,16,7,10,18,14,13,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,17.2/rA:36ClClNN2CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s3s4s8;s7;s10;s10;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549567 0.000000 4.344034 8.305303 0.000000 3.155647 6.078031 2.354753 0.000000 5.076500 9.245795 1.479536 3.632032 0.000000 4.901493 8.547007 2.379828 3.703179 1.554015 0.000000 5.036422 8.918018 1.471024 2.868086 2.606976 3.800008 0.000000 3.559470 7.038925 2.363973 2.581295 2.448641 1.552681 3.782282 0.000000 3.382452 6.964196 1.380632 1.315849 2.388150 2.426170 2.501808 1.531717 0.000000 4.683105 9.016345 2.546173 3.353635 3.595908 4.803511 1.554372 4.551601 3.265758 0.000000 4.868081 9.846833 3.081798 4.348379 3.568893 4.858148 2.571787 4.829016 3.918626 1.544753 0.000000 5.955568 9.880899 3.868201 4.466821 4.912371 6.199598 2.525587 5.997190 4.614014 1.545895 2.551392 0.000000 2.824291 4.681215 3.665993 1.400468 4.785068 4.502395 4.261440 3.089370 2.401805 4.579901 5.504599 5.629009 0.000000 1.832319 4.097550 4.490239 2.502978 5.449736 5.071478 5.166328 3.542365 3.221995 5.166554 5.819471 6.295030 1.428245 0.000000 4.125344 4.111118 4.663034 2.444324 5.785279 5.391305 5.146311 4.075208 3.469380 5.633911 6.731754 6.479563 1.429356 2.420470 0.000000 2.774075 2.792834 5.869316 3.792512 6.789203 6.259032 6.537532 4.706556 4.562665 6.509357 7.169123 7.550747 2.495490 1.407664 2.824405 0.000000 4.638804 2.803391 6.000343 3.747950 7.060523 6.517827 6.519375 5.117768 4.737340 6.891054 7.937553 7.708500 2.486972 2.807461 1.408299 2.457032 0.000000 4.086437 1.825891 6.489083 4.252502 7.474999 6.875654 7.097594 5.361876 5.160117 7.249061 8.108749 8.165781 2.855333 2.414582 2.425957 1.407185 1.409038 0.000000 5.043374 9.724006 2.145197 4.225019 1.109280 2.218158 3.027135 3.003946 3.026637 3.582320 3.082064 4.937897 5.338945 5.776590 6.492351 7.124506 7.720539 7.975036 0.000000 6.143456 10.106251 2.134163 4.376427 1.105892 2.225888 2.835541 3.371309 3.227004 4.021336 4.046287 5.104593 5.598241 6.407715 6.454210 7.742711 7.777287 8.326041 1.789427 0.000000 5.259088 9.080454 3.306621 4.630917 2.216988 1.102167 4.695802 2.225750 3.359535 5.544477 5.326299 6.984750 5.310603 5.660471 6.255592 6.775723 7.280528 7.490867 2.429875 2.814022 0.000000 5.730701 8.767658 2.900266 4.087713 2.190109 1.104266 4.199455 2.191739 2.941554 5.432434 5.671242 6.707113 4.843769 5.604106 5.474538 6.715402 6.598569 7.130693 3.071135 2.400280 1.786038 0.000000 5.306141 8.510470 2.091536 2.642142 3.384506 4.326310 1.107268 4.118370 2.695035 2.174263 3.512661 2.705054 3.962670 5.068362 4.586243 6.354322 5.969101 6.713961 4.000346 3.534959 5.335425 4.529269 0.000000 6.038816 9.975266 2.096654 3.905099 2.678332 4.070581 1.108011 4.437488 3.367761 2.192635 2.830339 2.781908 5.305393 6.234471 6.125888 7.611244 7.519293 8.151995 3.046155 2.486133 4.889217 4.356575 1.796905 0.000000 2.877030 6.921335 2.970780 3.031980 2.982348 2.217068 4.313410 1.105999 2.160481 4.748494 4.780391 6.263792 3.322072 3.314713 4.489037 4.427494 5.368900 5.323173 3.157948 4.029811 2.451208 3.079131 4.778413 5.020706 0.000000 3.923297 6.416619 3.226497 2.858097 3.384517 2.234473 4.572739 1.102600 2.187893 5.426030 5.856761 6.800717 2.959032 3.454999 3.632093 4.391781 4.524605 4.830569 4.051873 4.162033 2.823861 2.425808 4.693191 5.251309 1.780630 0.000000 3.791321 8.030273 2.761016 2.748619 3.987638 4.916772 2.153228 4.311487 2.984182 1.107325 2.170605 2.169858 3.778885 4.229937 4.885255 5.524579 6.047831 6.299568 4.021810 4.618774 5.668766 5.592746 2.470797 3.078717 4.392000 5.091886 0.000000 5.887055 10.833723 3.447395 5.120732 3.626811 5.078476 2.839766 5.365699 4.541310 2.202005 1.108297 2.835454 6.372020 6.795847 7.542479 8.170695 8.809717 9.067487 3.078915 3.825191 5.489935 5.806519 3.838300 2.647976 5.420252 6.415587 3.102446 0.000000 5.044980 10.109079 4.094189 5.015823 4.623086 5.833734 3.531972 5.667387 4.760352 2.193508 1.105527 2.784976 6.031689 6.162793 7.284630 7.430884 8.398237 8.444812 4.053182 5.140645 6.237447 6.699129 4.348399 3.836606 5.470963 6.677258 2.531543 1.787390 0.000000 4.229784 9.433101 2.789762 4.104041 3.030302 4.132351 2.848697 4.088213 3.466532 2.203845 1.105151 3.520237 5.167217 5.341995 6.486370 6.688660 7.645114 7.712997 2.375937 3.725530 4.465036 5.065642 3.849808 3.218321 3.888393 5.156587 2.509367 1.794728 1.782013 0.000000 6.852730 10.871920 4.201992 5.233710 5.011983 6.432687 2.804567 6.487666 5.186344 2.202500 2.826660 1.108050 6.491519 7.229312 7.317081 8.526426 8.602914 9.126972 5.005577 4.982659 7.179834 6.873106 3.091749 2.603191 6.822927 7.332113 3.101740 2.660109 3.153962 3.854617 0.000000 6.099243 10.128867 4.717598 5.111336 5.732865 6.996872 3.498908 6.693120 5.346264 2.196009 2.795833 1.105126 6.135818 6.605929 7.039177 7.790195 8.167988 8.487113 5.608390 6.018338 7.711313 7.600828 3.719346 3.805646 6.809502 7.518737 2.525815 3.182246 2.573013 3.801781 1.786368 0.000000 6.182174 9.504289 4.132341 4.316562 5.348082 6.510895 2.763080 6.192662 4.706633 2.204510 3.520687 1.106021 5.396199 6.207124 6.031940 7.384430 7.236849 7.824212 5.574666 5.505434 7.404636 6.890302 2.475188 3.125156 6.573580 6.857113 2.516823 3.855715 3.800462 4.378612 1.791617 1.786149 0.000000 4.984255 4.978687 4.584791 2.633946 5.727621 5.426832 4.931676 4.330990 3.587703 5.630002 6.857145 6.338307 2.162713 3.408310 1.094305 3.918501 2.175494 3.423050 6.558555 6.228439 6.389569 5.333308 4.204955 5.808895 4.965220 3.895485 5.037535 7.557157 7.499904 6.718893 7.079010 7.014587 5.777250 0.000000 2.885303 2.933072 6.602275 4.677276 7.430837 6.882471 7.295082 5.345895 5.335142 7.116302 7.608935 8.182349 3.479615 2.177943 3.917175 1.092836 3.450388 2.183796 7.636278 8.441819 7.268041 7.432954 7.215036 8.367044 4.864915 5.094546 6.104283 8.643962 7.757218 7.066884 9.177431 8.312332 8.104274 5.011178 0.000000 5.732175 2.937685 6.816885 4.621508 7.874404 7.302064 7.276770 5.983506 5.606237 7.737240 8.867698 8.450162 3.474627 3.901015 2.178716 3.446078 1.093560 2.178696 8.609915 8.506878 8.092295 7.251447 6.617451 8.229261 6.329664 5.300376 6.937272 9.702647 9.353202 8.624539 9.314627 8.942658 7.876331 2.515919 4.352929 0.000000 C14H18Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:11,12,6,8,17,15,5,16,7,10,18,14,13,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,17.2/rA:36ClClNN2CCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s3s4s8;s7;s10;s10;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6055961 0.1619452 0.1550532 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= 11628 NPrTT= 57046 LenC2= 10131 LenP2D= 31824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.05D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1572.49515911756 -1572.54665930494 -0.051500187374 -1572.75135589868 -0.204696593742 -1571.63893143074 1.112424467939 -1572.69859167004 -1.059660239303 -1572.85092758733 -0.152335917288 -1572.85326232930 -0.002334741966 -1572.85348611458 -0.000223785277 -1572.85358462062 -0.000098506046 -1572.85359040167 -0.000005781049 -1572.85387558118 -0.000285179509 -1572.85387594880 -0.000000367620 -1572.85387567547 0.000000273327 -1572.85387638520 -0.000000709732 -1572.85387643318 -0.000000047981 -1572.85387643660 -0.000000003412 -1572.85387643699 -0.000000000396 -1572.85387643700 -0.000000000009 -1572.85387643700 -0.000000000003 -1572.85387644 19 1.566878451610e+03 -6.764988148869e+03 2.094177847455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.17D+02 1.41D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 8.62D+01 1.67D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.20D-01 1.43D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.65D-04 3.87D-03. 66 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.21D-07 2.50D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 8.54D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.92D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.387 -11.450 135.293 -7.751 0.119 159.323 469.872 -28.791 199.969 -15.458 -1.377 310.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2785S 2017-11-26T04:28:09.000+01:00 -100.70286 -100.69726 -14.03066 -13.98031 -9.98051 -9.96447 -9.96158 -9.95297 -9.94630 -9.93003 -9.92305 -9.91722 -9.91693 -9.91372 -9.91187 -9.90044 -9.88254 -9.88228 -9.18179 -9.17626 -7.00742 -7.00204 -6.99397 -6.99353 -6.98820 -6.98803 -0.90251 -0.84080 -0.80387 -0.77897 -0.74549 -0.74186 -0.70724 -0.68359 -0.67292 -0.63744 -0.62374 -0.61311 -0.56418 -0.55601 -0.54361 -0.51840 -0.49688 -0.47177 -0.45439 -0.43926 -0.43654 -0.42048 -0.40571 -0.39653 -0.39465 -0.38718 -0.38656 -0.37643 -0.36585 -0.35933 -0.34888 -0.34315 -0.34067 -0.33773 -0.32943 -0.32697 -0.32150 -0.30815 -0.30221 -0.29081 -0.28321 -0.27817 -0.27153 -0.26916 -0.26299 -0.24263 -0.22529 -0.19524 -0.17599 -0.04756 -0.04005 -0.03010 -0.01060 0.01020 0.06495 0.06812 0.07848 0.09213 0.09646 0.10299 0.11913 0.12147 0.12424 0.12797 0.13161 0.13247 0.13847 0.14175 0.14741 0.15783 0.16182 0.16394 0.17278 0.17576 0.18519 0.19031 0.19463 0.20246 0.20844 0.21181 0.21630 0.22031 0.23485 0.24122 0.25023 0.25871 0.26748 0.27390 0.27792 0.28526 0.28809 0.29105 0.30631 0.31632 0.32376 0.33096 0.33390 0.33859 0.34412 0.34699 0.35046 0.35261 0.35816 0.36553 0.37813 0.38193 0.38445 0.39541 0.40217 0.40792 0.40879 0.41900 0.42192 0.42525 0.43801 0.44168 0.45504 0.46015 0.47472 0.49093 0.50643 0.51527 0.52684 0.53825 0.54235 0.55288 0.57583 0.58958 0.60610 0.60749 0.63107 0.64284 0.65297 0.68037 0.69813 0.70357 0.71549 0.73945 0.76341 0.77415 0.77994 0.81528 0.82414 0.84497 0.87217 0.89200 0.89832 0.91125 0.93849 0.94408 0.95706 0.96417 0.97131 0.98240 0.98581 1.01358 1.03584 1.04673 1.05755 1.07210 1.08348 1.10293 1.10662 1.13014 1.14084 1.15459 1.16649 1.17137 1.19344 1.19959 1.21112 1.26071 1.27702 1.30445 1.31579 1.40552 1.41061 1.41447 1.51724 1.57463 5.87970 5.89684 5.90799 5.91473 5.91632 5.94742 8.78949 8.87881 22.28064 22.44364 22.49572 22.52022 22.53520 22.57135 22.60002 22.61915 22.63587 22.64206 22.65987 22.67369 22.68223 22.76882 31.52526 31.60724 217.68577 217.79168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.071271 -0.066305 -0.157573 -0.087695 -0.356427 -0.464255 -0.372068 -0.504874 0.151770 -0.042379 -0.703342 -0.702940 0.395082 -0.277183 -0.357191 -0.221677 -0.212674 -0.106355 0.222909 0.225180 0.231561 0.233703 0.231865 0.193508 0.254142 0.254695 0.252254 0.194492 0.220792 0.220981 0.198930 0.218839 0.219582 0.254121 0.275769 0.254034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N C C C C C C C C C C C C C C -0.071271 -0.066305 -0.157573 -0.087695 0.091662 0.001009 0.053305 0.003963 0.151770 0.209875 -0.067077 -0.065589 0.395082 -0.277183 -0.103070 0.054092 0.041361 -0.106355 0.00000 -1.89877066e+00 1.05397903e+00 -3.33678398e-01 2.81386777e+02 -1.14501392e+01 1.35293322e+02 -7.75106341e+00 1.18797423e-01 1.59322768e+02 -14.8526 -0.0021 -0.0005 0.0009 4.6909 6.0016 25.0640 28.8971 39.5436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2490 28.7736 39.4797 58.3814 65.2124 92.9155 130.5505 135.8472 164.1732 164.2854 170.9210 197.5332 201.0507 246.9652 259.2576 277.3350 303.6276 320.4384 359.4488 371.1701 403.3237 403.9623 433.4355 487.0443 500.0061 519.7324 545.6841 608.1983 624.1185 655.4529 697.7826 709.7294 738.8730 808.5789 814.5708 832.4382 858.0631 864.1007 872.5365 897.2087 919.8609 935.4789 936.5962 942.4741 960.8544 1007.3482 1026.9889 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1.8315 3.0459 1.4256 1.3691 1.2336 4.8549 1.2240 2.1968 1.3085 1.1767 1.0614 1.1693 1.1321 1.4668 1.0725 1.0650 1.2374 8.4381 7.4252 9.8615 1.0602 1.0392 1.0384 1.0587 1.0831 1.0631 1.0766 1.0863 1.1037 1.0983 1.0981 1.0994 1.0988 1.0988 1.1043 1.0882 1.0963 1.0941 0.0024 0.0019 0.0029 0.0086 0.0136 0.0159 0.0324 0.0346 0.0383 0.0738 0.0904 0.0249 0.0902 0.0477 0.1473 0.1703 0.2176 0.2761 0.4204 0.5109 0.1885 0.2424 0.3584 0.6823 0.8625 0.5883 0.6600 1.1639 0.6240 1.6505 1.3333 1.7240 1.0248 1.0407 0.5921 1.2026 0.5996 0.9934 0.6973 0.7532 0.6158 1.1550 0.9842 0.7020 0.7994 1.9049 1.4504 2.0620 1.2880 1.4542 1.5453 1.0475 1.5781 1.0627 1.5106 1.7909 1.3719 1.1626 1.2922 1.8295 1.7468 1.3686 1.4719 1.2628 1.8917 3.1601 1.5189 1.4909 1.3792 5.4809 1.4047 2.6141 1.6062 1.4711 1.3445 1.4917 1.4510 1.8891 1.3884 1.3889 1.6545 11.8702 11.0405 16.0071 5.4811 5.3861 5.3914 5.5354 5.7645 5.6714 5.7713 5.8824 6.0252 6.0458 6.0884 6.1180 6.1288 6.1295 6.2334 6.3761 6.5120 6.5129 0.2199 0.1154 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