Gaussian 09 GINC-KIMIK2101 CBGUSER 000147569 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.59109999999987 0 1 AuxInfo=1/0/N:15,20,14,18,13,11,19,16,12,17,1,10,9,8,7,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18939.inp" -scrdir="/scratch/" chk=000147569.chk nprocshared=8 mem=21GB #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 000147569 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 35 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 17 12 14 11 27 13 28 15 29 12 16 17 17 18 16 20 19 20 19 31 32 12 13 21 22 14 23 15 24 25 26 18 19 30 1.6987 1.4406 1.4465 1.413 0.9724 1.4275 0.9725 1.4168 0.9725 1.4612 1.3684 1.3725 1.3167 1.3722 1.3414 1.3509 1.3549 1.3549 1.4056 1.011 1.0109 1.5211 1.5159 1.0962 1.0954 1.5255 1.0937 1.5223 1.0958 1.0933 1.0941 1.3858 1.3912 1.0847 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 12 11 13 15 12 12 16 17 16 19 19 19 31 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 25 6 6 8 1 1 6 7 7 16 9 9 10 8 8 9 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 29 16 17 17 18 20 20 31 32 32 12 13 21 13 21 21 6 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 6 7 7 16 19 19 10 18 18 9 30 30 108.7979 108.0102 107.3404 107.4949 125.7372 127.4702 106.7923 104.8562 110.4684 117.5103 120.3477 119.2212 120.4312 111.896 113.0584 108.6536 101.478 111.3321 110.3257 109.7122 106.1626 106.7198 114.0498 107.594 112.3519 109.4731 108.805 107.8469 102.3071 113.4166 114.8084 106.4276 108.3765 106.5644 112.9437 112.3314 109.8626 108.6699 108.2944 108.0994 112.6567 110.7186 108.2763 127.4411 105.3327 127.2262 121.1321 126.5744 112.2935 110.7253 132.3936 116.8811 120.2085 119.087 120.7045 128.8269 115.6277 115.5454 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 14 14 14 12 12 12 27 27 27 28 28 28 29 29 29 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 31 31 32 32 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 6 6 8 8 7 7 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 22 13 15 24 12 13 21 11 14 23 14 25 26 2 11 22 2 11 22 8 18 8 18 1 7 1 7 1 6 16 19 6 18 9 30 10 18 8 30 9 18 9 18 2 6 22 2 6 22 2 6 22 4 14 23 4 14 23 4 14 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 7 19 7 19 9 10 9 10 -140.604 -16.9241 103.1077 -7.4771 114.272 -127.5421 -59.854 53.9853 176.8153 -177.0657 -66.0123 59.1077 -59.8724 62.8086 179.9086 32.8865 -86.0406 148.6216 -147.3468 93.7261 -31.6117 -0.1403 179.8445 -179.9469 0.0379 0.0959 -179.842 179.8981 -0.0398 -179.9106 0.0233 0.002 179.9909 179.993 0.0114 -0.0001 179.9973 179.9388 -0.0304 0.0105 -179.987 -179.9938 -0.0251 0.0191 179.9878 155.0538 -84.0225 38.7563 34.2337 155.1573 -82.0639 -83.1414 37.7823 160.5611 -42.146 -157.429 78.3434 77.8547 -37.4282 -161.6559 -164.0422 80.6748 -43.5528 -87.1282 154.0738 29.1312 28.6402 -90.1577 144.8997 151.936 33.138 -91.8045 61.8682 -58.1376 -179.5508 179.5283 59.5225 -61.8907 -54.1989 -174.2048 64.382 -0.0256 179.9836 179.9593 -0.0316 -179.9487 0.0822 0.0397 -179.9294 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-06 191 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9799 LenP2D= 31921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.42D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00656 0.00881 0.01193 0.01323 0.01454 0.01617 0.01619 0.01639 0.01967 0.02024 0.02171 0.02212 0.02264 0.02316 0.02344 0.02364 0.02610 0.03313 0.03623 0.03898 0.04362 0.05128 0.05359 0.05474 0.05751 0.05980 0.06240 0.06444 0.07045 0.07825 0.08201 0.08950 0.10743 0.11484 0.13036 0.14146 0.15871 0.15931 0.16004 0.16014 0.16509 0.17426 0.17611 0.19319 0.20581 0.23147 0.23672 0.24298 0.24906 0.24993 0.25058 0.25548 0.26188 0.27118 0.28028 0.29521 0.29651 0.30356 0.33555 0.34013 0.34172 0.34230 0.34379 0.34432 0.34709 0.35346 0.35454 0.37434 0.37751 0.40220 0.41801 0.42793 0.44306 0.44970 0.45492 0.45815 0.45829 0.47272 0.49649 0.50156 0.51240 0.52392 0.52844 0.52952 0.53698 0.54950 0.59365 0.61166 0.92372 RFO step: Lambda=-4.77293645D-07. 1 2 3 0.00156188 0.00000122 0.00000000 0.00000078 0.00000004 0.00000004 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 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 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 3.36008 2.75430 2.83824 2.72655 1.88344 2.78644 1.86575 2.71976 1.93000 2.78822 2.66251 2.66641 2.51362 2.65794 2.58082 2.58981 2.60209 2.57257 2.57977 1.92414 1.92416 2.95920 2.93382 2.08228 2.09029 2.90512 2.09237 2.94714 2.08647 2.10844 2.09059 2.68660 2.69205 2.06698 1.90471 1.86135 1.93585 1.83577 2.24417 2.20458 1.83393 1.80562 1.97085 2.06327 2.09450 2.07712 2.11153 1.98398 1.98272 1.86275 1.76828 1.92684 1.94030 1.90792 1.86425 1.92638 1.99619 1.86307 1.90640 1.79963 1.99528 1.93243 1.79677 1.96473 1.96475 1.83599 1.93807 1.83354 1.93876 1.98557 1.92722 1.96063 1.93919 1.87423 1.91061 1.89439 1.88230 2.27287 1.83624 2.17392 2.11935 2.16181 2.00201 1.94689 2.28496 2.05133 2.07658 2.07359 2.13301 2.23320 2.02178 2.02819 -2.34174 -0.17325 1.89731 -0.25152 1.84736 -2.35223 -1.39880 0.61134 2.75596 -3.10945 -1.17282 1.06839 -1.26456 0.88246 2.93703 0.71465 -1.37432 2.79835 -2.46663 1.72758 -0.38293 -0.06402 3.09613 3.11069 -0.01235 0.05207 -3.09580 -3.12165 0.01367 3.12677 -0.00837 -0.00023 -3.13718 -3.14052 -0.02067 0.00501 3.13876 3.13292 -0.00854 0.00936 -3.12436 -3.13787 0.00358 -0.00449 3.13697 2.65260 -1.51731 0.56907 0.51901 2.63228 -1.56453 -1.53810 0.57517 2.66155 -0.71056 -2.79052 1.37257 1.42391 -0.65606 -2.77615 -2.81195 1.39127 -0.72882 -1.36566 2.81910 0.63160 0.57269 -1.52573 2.56995 2.69277 0.59435 -1.59316 0.66005 -1.50295 2.72981 2.69683 0.53382 -1.51660 -1.36656 2.75362 0.70320 0.00827 -3.13728 -3.11612 0.02152 3.13130 -0.01015 -0.00542 3.13631 0.00006 -0.00009 0.00006 -0.00003 0.00000 -0.00006 -0.00002 0.00017 -0.00011 0.00009 -0.00004 -0.00006 -0.00008 -0.00005 -0.00002 -0.00008 -0.00003 0.00002 0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00001 -0.00007 -0.00001 -0.00007 -0.00002 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00003 0.00007 0.00005 0.00008 0.00008 -0.00007 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00001 0.00007 0.00000 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00006 0.00000 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00007 0.00006 0.00002 0.00001 0.00004 -0.00002 0.00002 0.00013 -0.00008 0.00000 -0.00004 -0.00004 0.00002 -0.00001 0.00002 0.00000 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0.00043 -0.00040 0.00033 -0.00004 -0.00009 -0.00008 -0.00013 0.00001 -0.00015 -0.00007 0.00008 0.00011 -0.00001 -0.00002 0.00013 0.00002 -0.00006 -0.00001 -0.00012 -0.00003 -0.00029 -0.00002 -0.00007 -0.00009 -0.00009 0.00000 -0.00003 0.00012 0.00032 0.00012 0.00056 0.00038 -0.00033 -0.00004 -0.00012 0.00001 -0.00012 0.00006 0.00000 -0.00006 0.00041 -0.00002 -0.00010 -0.00017 -0.00034 0.00023 0.00016 -0.00002 0.00002 -0.00015 -0.00013 0.00012 0.00019 -0.00027 -0.00006 0.00004 -0.00008 0.00018 -0.00018 -0.00011 0.00026 -0.00011 0.00019 -0.00004 -0.00015 0.00016 0.00054 -0.00018 -0.00044 0.00007 0.00006 -0.00006 0.00001 -0.00008 -0.00001 0.00010 0.00012 -0.00006 -0.00006 -0.00001 0.00011 -0.00010 0.00005 0.00013 -0.00019 0.00017 0.00007 0.00022 -0.00023 -0.00053 -0.00048 0.00196 0.00201 0.00221 0.00042 0.00046 0.00043 -0.00034 -0.00057 -0.00006 -0.00186 -0.00186 -0.00182 -0.00178 -0.00178 -0.00175 0.00031 -0.00013 0.00025 -0.00019 -0.00024 0.00061 -0.00016 0.00068 0.00003 -0.00084 0.00069 0.00039 -0.00056 -0.00005 0.00081 -0.00139 0.00012 0.00035 -0.00099 0.00122 0.00018 -0.00006 0.00019 -0.00005 0.00015 0.00025 0.00007 0.00008 0.00018 0.00000 0.00005 0.00015 -0.00003 -0.00083 -0.00062 -0.00083 -0.00046 -0.00026 -0.00046 -0.00085 -0.00064 -0.00085 0.00018 0.00049 0.00048 0.00031 0.00062 0.00061 0.00034 0.00064 0.00064 0.00082 0.00085 0.00111 0.00045 0.00048 0.00074 0.00058 0.00061 0.00088 -0.00031 -0.00005 -0.00072 -0.00046 0.00061 0.00085 0.00029 0.00053 3.36024 2.75399 2.83828 2.72644 1.88341 2.78622 1.86574 2.72019 1.92960 2.78854 2.66247 2.66632 2.51353 2.65781 2.58083 2.58966 2.60201 2.57264 2.57988 1.92413 1.92414 2.95932 2.93384 2.08221 2.09028 2.90500 2.09234 2.94685 2.08645 2.10837 2.09050 2.68651 2.69205 2.06695 1.90483 1.86166 1.93598 1.83633 2.24454 2.20425 1.83389 1.80550 1.97086 2.06315 2.09456 2.07712 2.11147 1.98438 1.98270 1.86265 1.76811 1.92650 1.94053 1.90809 1.86423 1.92640 1.99604 1.86294 1.90652 1.79982 1.99501 1.93236 1.79681 1.96465 1.96493 1.83580 1.93796 1.83380 1.93866 1.98575 1.92718 1.96048 1.93935 1.87477 1.91044 1.89395 1.88237 2.27293 1.83618 2.17393 2.11926 2.16181 2.00210 1.94700 2.28490 2.05127 2.07657 2.07370 2.13291 2.23324 2.02191 2.02800 -2.34157 -0.17318 1.89754 -0.25175 1.84683 -2.35271 -1.39684 0.61334 2.75817 -3.10904 -1.17236 1.06882 -1.26491 0.88190 2.93697 0.71279 -1.37618 2.79652 -2.46841 1.72580 -0.38468 -0.06372 3.09599 3.11094 -0.01254 0.05184 -3.09519 -3.12181 0.01435 3.12679 -0.00922 0.00046 -3.13679 -3.14108 -0.02072 0.00582 3.13737 3.13304 -0.00818 0.00837 -3.12314 -3.13769 0.00352 -0.00429 3.13691 2.65275 -1.51706 0.56914 0.51909 2.63246 -1.56453 -1.53805 0.57532 2.66152 -0.71139 -2.79115 1.37175 1.42345 -0.65632 -2.77661 -2.81280 1.39062 -0.72967 -1.36548 2.81959 0.63208 0.57300 -1.52511 2.57056 2.69310 0.59499 -1.59252 0.66087 -1.50211 2.73092 2.69727 0.53430 -1.51586 -1.36598 2.75423 0.70408 0.00796 -3.13733 -3.11684 0.02106 3.13191 -0.00930 -0.00513 3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000034 0.008498 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.458452e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 17 12 14 11 27 13 28 15 29 12 16 17 17 18 16 20 19 20 19 31 32 12 13 21 22 14 23 15 24 25 26 18 19 30 1.7781 1.4575 1.5019 1.4428 0.9967 1.4745 0.9873 1.4392 1.0213 1.4755 1.4089 1.411 1.3301 1.4065 1.3657 1.3705 1.377 1.3613 1.3652 1.0182 1.0182 1.5659 1.5525 1.1019 1.1061 1.5373 1.1072 1.5596 1.1041 1.1157 1.1063 1.4217 1.4246 1.0938 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 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 12 11 13 15 12 12 16 17 16 19 19 19 31 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 25 6 6 8 1 1 6 7 7 16 9 9 10 8 8 9 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 29 16 17 17 18 20 20 31 32 32 12 13 21 13 21 21 6 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 6 7 7 16 19 19 10 18 18 9 30 30 109.1321 106.6472 110.9161 105.1819 128.5812 126.3129 105.0765 103.4542 112.9213 118.2164 120.0061 119.0104 120.9818 113.6736 113.6017 106.7277 101.3151 110.3996 111.171 109.3159 106.8134 110.3733 114.3733 106.7461 109.2287 103.1114 114.321 110.7199 102.9474 112.5705 112.5718 105.1943 111.0435 105.0538 111.083 113.7645 110.4215 112.336 111.1076 107.3854 109.4701 108.5406 107.8478 130.2261 105.2085 124.5566 121.4296 123.8628 114.7065 111.5485 130.9184 117.5326 118.9795 118.8078 122.2127 127.9527 115.8393 116.2066 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 14 14 14 12 12 12 27 27 27 28 28 28 29 29 29 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 31 31 32 32 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 6 6 8 8 7 7 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 22 13 15 24 12 13 21 11 14 23 14 25 26 2 11 22 2 11 22 8 18 8 18 1 7 1 7 1 6 16 19 6 18 9 30 10 18 8 30 9 18 9 18 2 6 22 2 6 22 2 6 22 4 14 23 4 14 23 4 14 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 7 19 7 19 9 10 9 -134.1718 -9.9265 108.7081 -14.4108 105.846 -134.7727 -80.1455 35.027 157.9049 -178.1586 -67.1978 61.2142 -72.4542 50.5615 168.2796 40.9466 -78.7429 160.3334 -141.3273 98.9832 -21.9406 -3.6683 177.3951 178.2292 -0.7074 2.9836 -177.3762 -178.8572 0.783 179.1506 -0.4798 -0.0134 -179.7474 -179.9385 -1.1845 0.2872 179.8377 179.5031 -0.4891 0.5364 -179.0127 -179.7865 0.2054 -0.257 179.7349 151.983 -86.9354 32.6051 29.737 150.8187 -89.6409 -88.1266 32.955 152.4955 -40.712 -159.8852 78.6427 81.5838 -37.5895 -159.0615 -161.1131 79.7137 -41.7584 -78.2467 161.5227 36.1878 32.8129 -87.4177 147.2474 154.2841 34.0535 -91.2814 37.8184 -86.1129 156.4068 154.5168 30.5855 -86.8948 -78.298 157.7707 40.2904 0.4737 -179.753 -178.5405 1.2328 179.4104 -0.5815 -0.3106 -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 = -0.0001|-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 = 0.0001|-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 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 0 289.59109999999987 AuxInfo=1/0/N:15,20,14,18,13,11,19,16,12,17,1,10,9,8,7,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.443503 0.000000 3.459094 3.594558 0.000000 5.121616 3.049281 2.717604 0.000000 7.115959 2.804071 5.726714 4.754631 0.000000 2.679636 2.372805 3.181672 4.345206 4.644904 0.000000 2.699098 4.530400 4.742432 6.442077 6.531828 2.233560 0.000000 5.069531 2.770646 4.838996 5.460760 3.289079 2.429793 3.567608 0.000000 6.131065 5.113655 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22401 0.97483 1.00870 1.10451 0.89009 1.80000 1.78639 1.80206 0.22661 0.22773 0.22704 0.89868 0.72528 0.91817 0.84276 0.58789 0.92515 1.13231 0.85936 0.94150 0.91255 1.13511 1.06565 1.24098 0.30709 0.25307 0.39771 1.13226 0.85951 0.94255 0.90267 1.26765 1.01120 1.19515 0.44110 0.25592 0.39778 1.13224 0.85957 0.93574 0.91041 1.05889 1.15889 1.25956 0.27006 0.42539 0.44476 1.13225 0.85957 0.94034 0.89258 1.16188 1.16752 1.14685 0.35200 0.42708 0.35620 1.15911 0.83097 0.83087 0.66474 0.99351 0.99204 1.14441 0.07350 0.00910 0.39808 1.15966 0.83040 0.87734 0.73877 1.04037 1.01043 0.90666 0.06468 0.05696 0.27166 1.15970 0.83026 0.88595 0.73348 1.11394 0.94642 0.89628 0.18872 -0.03501 0.29279 1.15967 0.83041 0.88403 0.71304 1.05542 1.00365 0.89941 0.10768 0.06444 0.30639 1.15907 0.83136 0.81946 0.74512 0.95430 1.00264 1.18901 0.20010 0.19234 0.52841 1.17432 0.81399 0.74632 0.52369 0.91004 0.77960 0.91521 0.07885 0.07971 0.15919 1.17440 0.81399 0.75416 0.55560 0.79207 0.83737 0.92836 0.03241 0.10636 0.10700 1.17432 0.81404 0.74457 0.55027 0.86149 0.84273 0.89475 0.13027 0.07374 0.10725 1.17439 0.81394 0.75046 0.52540 0.79148 0.90391 0.88666 0.11046 0.00988 0.15589 1.17431 0.81420 0.74536 0.59254 0.95345 0.82396 0.85330 0.18589 0.09557 0.10051 1.17418 0.81395 0.77102 0.22254 0.90090 0.89259 0.85190 0.10180 -0.03938 0.19320 1.17418 0.81423 0.76878 0.45012 0.89139 0.82656 0.90293 0.18232 0.01658 0.21043 1.17408 0.81394 0.75697 0.31218 0.94375 0.86559 0.89052 0.03887 0.03894 0.22511 1.17438 0.81405 0.77614 0.25719 0.87536 0.90412 0.78155 0.05734 0.05101 0.17509 1.17441 0.81416 0.78220 0.46830 0.84920 0.97091 0.76080 0.20588 0.16387 0.20755 0.51732 0.17503 0.51711 0.21226 0.52143 0.22384 0.51879 0.22169 0.51772 0.26372 0.52073 0.26526 0.48816 0.15108 0.49182 0.14460 0.48564 0.14006 0.52024 0.22558 0.49005 0.16756 0.49116 0.17952 1.7788 -1.3348 -0.2871 2.2424 -93.2136 -140.0137 -125.9457 1.0006 0.5038 -6.8808 26.5107 -20.2894 -6.2214 1.0006 0.5038 -6.8808 -17.7095 13.5848 -4.8165 -11.0765 13.8995 -6.0896 -2.2866 30.2682 0.0286 -21.7144 -3102.7972 -2753.0506 -382.6722 146.9795 92.6826 -190.1375 -5.0823 7.9490 36.6192 -1285.5496 -828.1539 -511.9805 -12.6266 -10.1748 12.1714 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 0 289.59109999999987 AuxInfo=1/0/N:15,20,14,18,13,11,19,16,12,17,1,10,9,8,7,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.469006 0.000000 3.779348 3.679223 0.000000 5.219514 3.091203 2.646993 0.000000 6.877580 2.790936 5.588208 5.006968 0.000000 2.787293 2.392486 3.308758 4.378814 4.213929 0.000000 2.750739 4.624468 4.911779 6.522108 6.073277 2.308496 0.000000 5.242506 3.046059 4.982843 5.644568 2.729269 2.517064 3.643962 0.000000 6.273063 5.380176 6.847668 7.973464 4.863588 4.129123 3.769098 2.454843 0.000000 5.815675 6.620741 7.426011 8.998486 6.890569 4.689892 3.074940 4.222971 2.362450 0.000000 4.057275 2.428351 1.442827 2.371305 4.146928 2.556585 4.600794 3.782895 5.903477 6.855443 0.000000 3.229433 1.457512 2.519585 2.930750 3.880533 1.475460 3.716690 3.213730 5.310892 6.138901 1.565939 0.000000 5.290489 2.414431 2.507136 1.474519 3.788200 3.720743 5.952545 4.462464 6.822759 8.081745 1.552510 2.411731 0.000000 5.612702 1.501931 3.719767 2.530758 2.491923 3.556502 5.848989 3.725693 6.180021 7.684755 2.417264 2.411445 1.537323 0.000000 6.588283 2.523925 4.579636 3.866799 1.439237 4.112831 6.220654 3.275136 5.615140 7.469267 3.192521 3.399860 2.553524 1.559561 0.000000 3.949078 2.976676 4.355043 5.402244 3.776015 1.408942 2.338457 1.365712 2.745814 3.705223 3.411205 2.599023 4.450336 4.001644 4.037452 0.000000 1.778078 3.664464 3.810116 5.281470 5.588073 1.411003 1.330148 3.584421 4.504938 4.311924 3.546722 2.575591 4.867367 4.886180 5.519134 2.238358 0.000000 3.886240 4.280214 5.170213 6.575311 5.100803 2.248834 1.406522 2.467591 2.411619 2.442626 4.514492 3.697949 5.731173 5.395767 5.442882 1.421686 2.148997 0.000000 5.250146 5.351456 6.416842 7.806341 5.538779 3.588983 2.575361 2.858329 1.376964 1.365156 5.686783 4.975907 6.823601 6.359474 6.107458 2.433720 3.554577 1.424572 0.000000 6.197871 4.380424 6.192456 6.996963 3.521176 3.654957 4.096700 1.370467 1.361343 3.594918 5.064399 4.549469 5.767531 5.005682 4.310553 2.280625 4.440858 2.707532 2.349860 0.000000 4.539624 2.922943 2.052098 3.336381 3.929279 2.662994 4.485093 3.287063 5.261378 6.342254 1.101893 2.206633 2.204565 2.831489 3.044691 3.092752 3.686927 4.167430 5.164378 4.429771 0.000000 2.677636 2.114334 2.609527 2.842742 4.821465 2.083509 3.959079 4.207588 6.156334 6.698471 2.194680 1.106135 2.895325 3.079633 4.321394 3.417044 2.663858 4.283498 5.651913 5.508913 3.070347 0.000000 6.202667 3.371508 2.964769 2.134344 4.066773 4.569941 6.727238 4.966663 7.270429 8.657332 2.226167 3.399362 1.107233 2.212703 2.657956 5.127818 5.723885 6.407917 7.391723 6.168641 2.485260 3.952884 0.000000 6.255138 2.082373 4.525904 2.709346 2.914287 4.406305 6.684422 4.587131 7.020875 8.551243 3.363254 3.199627 2.224960 1.104114 2.202941 4.894740 5.679979 6.271952 7.230057 5.822833 3.903890 3.613192 2.812036 0.000000 6.443118 2.996040 4.165215 4.059205 2.114912 3.959925 5.925428 3.070045 5.270028 7.075316 2.864584 3.424736 2.595900 2.199337 1.115740 3.795253 5.306747 5.125705 5.744559 4.033814 2.369898 4.439341 2.480231 3.091840 0.000000 7.581455 3.430086 5.275759 4.193482 2.060774 5.192992 7.323566 4.311105 6.568271 8.513268 3.988620 4.362528 3.011258 2.180217 1.106293 5.138870 6.594888 6.538892 7.152161 5.232967 3.880498 5.195676 2.807930 2.406124 1.795935 0.000000 4.026482 3.845436 0.996676 2.067148 5.965808 3.884716 5.574557 5.669221 7.654492 8.236875 1.974599 2.838291 2.496618 3.797561 4.893736 5.054862 4.364212 5.916329 7.217613 6.945408 2.841980 2.618612 3.015415 4.398065 4.658857 5.480078 0.000000 6.113058 3.606777 3.601159 0.987312 5.242155 5.224011 7.418167 6.287771 8.683418 9.832977 3.266973 3.753633 2.046569 2.804263 4.088699 6.179423 6.181724 7.411483 8.605607 7.628127 4.152136 3.661360 2.434333 2.619270 4.444835 4.176838 2.973556 0.000000 6.170517 2.541982 5.279989 5.125808 1.021313 3.430451 5.123174 1.728088 3.915104 5.879334 3.865419 3.410741 3.899326 2.735398 1.970882 2.812243 4.751240 4.098229 4.525845 2.602991 3.565627 4.402481 4.318771 3.374250 2.279753 2.876532 5.766900 5.532002 0.000000 7.216613 4.881393 6.886467 7.462669 3.341419 4.577472 5.189367 2.093148 2.089210 4.449615 5.668278 5.275592 6.150169 5.268870 4.295029 3.269264 5.480709 3.801167 3.323165 1.093800 4.987351 6.285019 6.423460 6.005509 4.070047 5.053084 7.615511 7.996978 2.639635 0.000000 5.392175 6.900875 7.414669 9.118134 7.527336 4.782180 2.782242 4.830812 3.288131 1.018210 7.012766 6.256842 8.330883 8.048179 8.005389 4.056000 4.106503 2.653545 2.071394 4.416819 6.594777 6.670189 8.964441 8.910995 7.611995 9.080525 8.193297 9.991930 6.506803 5.348631 0.000000 6.833432 7.394477 8.314097 9.851342 7.353019 5.594855 4.090318 4.782372 2.545553 1.018220 7.687578 7.015381 8.860557 8.395485 8.033068 4.494781 5.310184 3.353795 2.061229 3.898537 7.100929 7.632237 9.379329 9.253329 7.627430 9.033810 9.148189 10.662280 6.369421 4.563759 1.772259 0.000000 0.4274507 0.2661341 0.1779897 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9757 LenP2D= 31683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.52D-03 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1421.33592342656 -1420.56644078400 0.769482642560 -1421.44714173493 -0.880700950929 -1421.64432061552 -0.197178880590 -1421.64980301427 -0.005482398751 -1421.65881473474 -0.009011720468 -1421.65983108389 -0.001016349156 -1421.66012738999 -0.000296306096 -1421.66021968633 -0.000092296348 -1421.66023161963 -0.000011933298 -1421.66023522608 -0.000003606452 -1421.66035952961 -0.000124303523 -1421.66035997659 -0.000000446985 -1421.66035989764 0.000000078956 -1421.66036004173 -0.000000144093 -1421.66036004979 -0.000000008057 -1421.66036005034 -0.000000000552 -1421.66036005041 -0.000000000073 -1421.66036005045 -0.000000000041 -1421.66036005 19 1.417815373658e+03 -6.988869502821e+03 2.326542439650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 2818572288 MDV= 2453119049 LenX= 2453119049 LenY= 2453064784 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. 6.99846459e-01 -5.25156663e-01 -1.12945157e-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 17 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013250242 -0.037182197 0.007283924 -0.013681484 -0.002988523 0.021256789 -0.011319268 -0.013555465 -0.023908657 0.002253742 -0.032380634 0.007273012 0.007176983 0.029347139 0.010610668 0.036312841 0.002495469 0.004922269 -0.022826552 -0.029170084 0.000977742 0.005027310 0.015548042 -0.003840546 -0.009847591 0.007828227 -0.001703056 0.027754631 0.015334876 0.000540325 0.005923030 -0.002936015 -0.002114844 -0.012558655 0.003216829 0.013535440 0.005294749 0.023187161 -0.002467403 0.009617505 0.013563236 -0.019851483 0.004638431 -0.002953296 -0.005780291 0.015096883 0.012404832 -0.001006771 -0.013060150 0.011390825 -0.001793974 -0.007784526 -0.005197456 0.000502023 -0.053401264 -0.012144717 -0.003392636 -0.001082051 0.017731881 -0.002861108 -0.001963132 -0.000929298 -0.002720709 0.002669107 -0.011735956 -0.000740415 -0.002589379 0.007901980 -0.009318457 0.005624374 0.003914533 0.003030837 -0.004910885 -0.008929994 -0.008760097 0.006747801 0.004662001 -0.000639180 0.013201844 -0.009315406 0.009366875 0.013288106 0.001676512 0.006283779 -0.016606359 -0.006614052 0.006414337 0.000006761 0.007050920 -0.001050190 0.001446700 -0.006150296 0.000975740 -0.003699742 0.004928924 -0.001023942 0.053401264 0.013282264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.69606998496 -1421.69609130416 -0.000021319206 -1421.69608898342 0.000002320738 -1421.69609216760 -0.000003184180 -1421.69609227628 -0.000000108681 -1421.69609229574 -0.000000019456 -1421.69609229734 -0.000000001598 -1421.69609229747 -0.000000000132 -1421.69609229752 -0.000000000047 -1421.69609230 9 1.416304738812e+03 -6.932963206442e+03 2.299715080522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 2818572288 MDV= 2453119049 LenX= 2453119049 LenY= 2453064784 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. (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 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 -100.740782 -18.800844 -18.787029 -18.776357 -18.722215 -14.094110 -14.040320 -14.029221 -14.027363 -14.013779 -10.037262 -10.014986 -10.012757 -10.001544 -9.987073 -9.982572 -9.980086 -9.968739 -9.959499 -9.943482 -9.219690 -7.046125 -7.031346 -7.030828 -0.995739 -0.979043 -0.956827 -0.944519 -0.924497 -0.898384 -0.881556 -0.849324 -0.820473 -0.807487 -0.733639 -0.717989 -0.702882 -0.637955 -0.615444 -0.613176 -0.582982 -0.562747 -0.553167 -0.533714 -0.516896 -0.506270 -0.491017 -0.487414 -0.475195 -0.450497 -0.440107 -0.439317 -0.425129 -0.422198 -0.413413 -0.404050 -0.399796 -0.391546 -0.381866 -0.374167 -0.349063 -0.345317 -0.330302 -0.318411 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0.17027 0.04636 -0.09528 0.11796 -0.36601 0.10543 0.06736 -0.58427 -0.55624 -0.35799 0.68088 -0.59129 0.93617 0.25244 -1.21550 -0.81789 -0.51799 -0.43039 -1.02077 0.29169 -0.55369 -0.17719 -0.06369 -0.48984 -0.78361 -0.28863 -0.87946 -0.27918 0.05257 0.09825 -0.23565 0.38892 0.19702 0.36196 0.13072 -0.07146 -0.51668 -0.02934 0.49459 -0.27262 -0.37130 0.06928 0.03388 -0.13277 -0.30359 -0.00609 -0.14515 -0.11009 -0.25649 0.21683 -0.07529 -0.44338 -0.15956 0.01054 0.05529 -0.00778 0.01453 -0.00014 -0.00075 0.00910 -0.03605 -0.02083 -0.01769 -0.02944 -0.02897 -0.00750 0.01453 0.06659 -0.00627 -0.00656 -0.02982 -0.01746 0.01223 0.00018 -0.00085 0.01488 0.00076 0.00027 -0.00149 0.00350 -0.00783 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97521 1.00885 1.10539 0.90114 1.80065 1.78469 1.80170 0.22683 0.22834 0.22735 0.90352 0.69727 0.91035 0.87439 0.60876 0.93151 1.13243 0.85925 0.94982 0.92692 1.14884 1.06529 1.18419 0.33738 0.26101 0.38141 1.13233 0.85945 0.94578 0.91368 1.17004 1.03123 1.24322 0.38207 0.29877 0.45613 1.13230 0.85954 0.93646 0.92323 1.04795 1.12153 1.28035 0.28141 0.42916 0.47953 1.13232 0.85949 0.94159 0.91100 1.03053 1.17930 1.23752 0.23672 0.44834 0.47138 1.15922 0.83095 0.83011 0.70082 0.98071 0.96493 1.13491 0.08796 0.04602 0.40304 1.15979 0.83029 0.88498 0.77132 1.02799 0.98771 0.89988 0.07829 0.07807 0.27353 1.15965 0.83042 0.87058 0.76432 1.09481 0.94195 0.92214 0.24086 0.01361 0.32653 1.15972 0.83039 0.88502 0.72940 1.05306 0.98550 0.90136 0.12136 0.07130 0.31114 1.15905 0.83134 0.82168 0.73999 0.96659 1.00992 1.17956 0.18856 0.20443 0.50410 1.17443 0.81401 0.74483 0.54367 0.89483 0.76993 0.89270 0.07321 0.09222 0.15352 1.17447 0.81402 0.75213 0.56320 0.76212 0.86501 0.89872 0.03033 0.07828 0.10030 1.17445 0.81406 0.74414 0.57614 0.83584 0.81717 0.89629 0.12228 0.06352 0.13308 1.17450 0.81395 0.75034 0.54036 0.78713 0.87700 0.86939 0.13147 0.00052 0.13025 1.17439 0.81424 0.73952 0.61325 0.86418 0.85627 0.87199 0.14888 0.12490 0.14150 1.17427 0.81406 0.76738 0.24481 0.87943 0.87420 0.83850 0.04602 -0.04064 0.18283 1.17434 0.81423 0.76592 0.47849 0.86932 0.79474 0.87988 0.16674 0.00740 0.20737 1.17418 0.81402 0.75320 0.37992 0.92191 0.84595 0.88186 0.03380 0.04105 0.23515 1.17441 0.81406 0.77853 0.24833 0.88037 0.89339 0.77717 0.05093 0.04613 0.17496 1.17446 0.81419 0.78229 0.46881 0.83811 0.96274 0.75413 0.16793 0.15551 0.20042 0.51580 0.20577 0.51077 0.24838 0.51389 0.24050 0.51531 0.24061 0.51510 0.31433 0.51587 0.26903 0.47151 0.15534 0.48201 0.15323 0.45171 0.13700 0.51353 0.22808 0.48550 0.16444 0.48550 0.17514 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 Cl O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.046216 -0.246558 -0.432699 -0.491470 -0.448194 -0.138680 0.008162 -0.164862 -0.048239 -0.605239 -0.153339 -0.038593 -0.176961 -0.074890 -0.349109 0.219148 -0.158439 -0.081033 0.161719 -0.318604 0.278432 0.240853 0.245615 0.244080 0.170574 0.215108 0.373150 0.364758 0.411294 0.258381 0.350063 0.339356 0.00000 6.17354688e-01 -5.15434084e-01 -4.65703148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5692 -1.3101 -1.1837 2.3622 -81.1316 -140.9988 -129.2588 0.8543 0.3979 -7.9016 35.9981 -23.8690 -12.1291 0.8543 0.3979 -7.9016 3.2350 22.0446 -23.1362 2.0685 16.0353 -9.9131 -2.7388 24.8786 -11.1413 -18.1749 -2902.1777 -2750.7832 -450.5011 163.3288 132.8450 -77.9573 38.4856 31.8134 80.9745 -1231.6156 -851.0491 -536.3451 26.8725 4.3576 25.1221 0 -1421.6960923 7.983E-9 6.352E-5 26.7637129,-17.7460518,-9.017661,0.6351698,0.2958027,-5.8746135 C01 [X(C10H12Cl1N5O4)] 0.6173547 -0.5154341 -0.4657031 @ 0.000023268 -0.000047083 0.000032369 -0.000031175 -0.000124103 -0.000076538 0.000052765 0.000075137 0.000013228 0.000000979 0.000103716 -0.000008500 -0.000208020 -0.000083839 0.000098353 -0.000123994 -0.000025268 -0.000069115 0.000049181 -0.000001232 -0.000035506 -0.000067641 0.000039413 0.000045207 -0.000044744 -0.000010401 0.000030528 -0.000038688 -0.000021697 0.000029836 -0.000057520 -0.000049767 -0.000104922 0.000105720 0.000119395 0.000127108 -0.000045453 -0.000020023 0.000020787 0.000117205 0.000060297 0.000014777 0.000128878 -0.000025123 -0.000105907 -0.000057145 -0.000031327 0.000051777 -0.000070441 0.000161298 0.000027142 0.000053277 -0.000005032 0.000053447 0.000093962 0.000046137 -0.000015440 0.000113865 -0.000066805 -0.000128619 -0.000029785 -0.000037527 0.000039949 -0.000028234 0.000016745 0.000014972 0.000006241 -0.000039733 -0.000008924 -0.000004140 0.000032882 -0.000041910 0.000021809 -0.000032664 -0.000003463 0.000037472 -0.000073549 -0.000051474 -0.000023145 -0.000052639 0.000008177 -0.000009749 -0.000028942 0.000005878 0.000058040 0.000117658 -0.000037055 -0.000012868 -0.000004658 0.000040000 -0.000013999 0.000012414 0.000018738 0.000004082 -0.000003682 0.000015102 289.59109999999987 AuxInfo=1/0/N:15,20,14,18,13,11,19,16,12,17,1,10,9,8,7,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000147569 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12ClN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.59109999999987 0 1 AuxInfo=1/0/N:15,20,14,18,13,11,19,16,12,17,1,10,9,8,7,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31149.inp" -scrdir="/scratch/" chk=000147569-Freq.chk nprocshared=8 mem=21GB #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 000147569 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 35 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000494 0.000108 0.099698 0.029111 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.738640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1795.2473428981 232 540 232 78 78 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 32 32 32 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 0 289.59109999999987 AuxInfo=1/0/N:15,20,14,18,13,11,19,16,12,17,1,10,9,8,7,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.469006 0.000000 3.779348 3.679222 0.000000 5.219514 3.091202 2.646993 0.000000 6.877580 2.790935 5.588208 5.006968 0.000000 2.787293 2.392486 3.308758 4.378813 4.213929 0.000000 2.750739 4.624468 4.911779 6.522107 6.073277 2.308496 0.000000 5.242506 3.046059 4.982843 5.644568 2.729270 2.517064 3.643962 0.000000 6.273063 5.380176 6.847668 7.973464 4.863588 4.129123 3.769099 2.454843 0.000000 5.815675 6.620741 7.426011 8.998486 6.890569 4.689892 3.074941 4.222971 2.362450 0.000000 4.057275 2.428351 1.442827 2.371305 4.146928 2.556584 4.600793 3.782895 5.903477 6.855443 0.000000 3.229432 1.457513 2.519585 2.930750 3.880533 1.475460 3.716689 3.213731 5.310892 6.138900 1.565939 0.000000 5.290489 2.414431 2.507136 1.474519 3.788200 3.720743 5.952545 4.462464 6.822758 8.081745 1.552511 2.411732 0.000000 5.612701 1.501930 3.719767 2.530757 2.491923 3.556501 5.848989 3.725693 6.180021 7.684754 2.417265 2.411445 1.537323 0.000000 6.588283 2.523924 4.579635 3.866798 1.439237 4.112830 6.220654 3.275136 5.615140 7.469267 3.192521 3.399860 2.553524 1.559561 0.000000 3.949078 2.976676 4.355044 5.402244 3.776016 1.408942 2.338457 1.365712 2.745813 3.705223 3.411205 2.599024 4.450336 4.001644 4.037452 0.000000 1.778078 3.664464 3.810116 5.281470 5.588073 1.411004 1.330148 3.584422 4.504938 4.311924 3.546722 2.575591 4.867368 4.886180 5.519134 2.238359 0.000000 3.886240 4.280213 5.170212 6.575310 5.100803 2.248834 1.406523 2.467590 2.411619 2.442627 4.514492 3.697948 5.731172 5.395767 5.442882 1.421686 2.148998 0.000000 5.250146 5.351456 6.416842 7.806341 5.538779 3.588983 2.575362 2.858329 1.376964 1.365156 5.686783 4.975906 6.823601 6.359473 6.107457 2.433720 3.554577 1.424573 0.000000 6.197871 4.380423 6.192455 6.996963 3.521176 3.654956 4.096700 1.370467 1.361343 3.594918 5.064399 4.549468 5.767531 5.005681 4.310553 2.280624 4.440858 2.707531 2.349860 0.000000 4.539624 2.922942 2.052098 3.336380 3.929279 2.662994 4.485093 3.287063 5.261377 6.342254 1.101892 2.206633 2.204564 2.831489 3.044690 3.092752 3.686928 4.167430 5.164377 4.429771 0.000000 2.677635 2.114334 2.609527 2.842742 4.821465 2.083509 3.959078 4.207588 6.156334 6.698471 2.194681 1.106135 2.895326 3.079633 4.321394 3.417044 2.663858 4.283497 5.651913 5.508913 3.070347 0.000000 6.202667 3.371508 2.964769 2.134344 4.066773 4.569941 6.727238 4.966663 7.270429 8.657332 2.226168 3.399362 1.107233 2.212704 2.657956 5.127819 5.723886 6.407917 7.391723 6.168641 2.485260 3.952885 0.000000 6.255138 2.082373 4.525903 2.709345 2.914287 4.406304 6.684422 4.587132 7.020875 8.551243 3.363255 3.199628 2.224959 1.104115 2.202941 4.894740 5.679979 6.271951 7.230057 5.822833 3.903889 3.613192 2.812036 0.000000 6.443119 2.996040 4.165216 4.059204 2.114912 3.959925 5.925429 3.070045 5.270028 7.075317 2.864585 3.424737 2.595900 2.199338 1.115740 3.795254 5.306748 5.125705 5.744559 4.033814 2.369898 4.439341 2.480231 3.091841 0.000000 7.581455 3.430086 5.275759 4.193482 2.060774 5.192992 7.323566 4.311105 6.568271 8.513269 3.988621 4.362529 3.011257 2.180218 1.106294 5.138870 6.594888 6.538891 7.152161 5.232967 3.880498 5.195676 2.807930 2.406125 1.795935 0.000000 4.026482 3.845436 0.996675 2.067148 5.965808 3.884715 5.574556 5.669221 7.654491 8.236875 1.974599 2.838290 2.496619 3.797561 4.893736 5.054862 4.364212 5.916328 7.217613 6.945407 2.841979 2.618612 3.015415 4.398065 4.658856 5.480078 0.000000 6.113058 3.606777 3.601159 0.987312 5.242155 5.224011 7.418167 6.287771 8.683417 9.832977 3.266973 3.753633 2.046568 2.804263 4.088698 6.179423 6.181724 7.411483 8.605606 7.628126 4.152135 3.661360 2.434333 2.619269 4.444834 4.176837 2.973556 0.000000 6.170517 2.541982 5.279989 5.125807 1.021313 3.430451 5.123174 1.728088 3.915103 5.879333 3.865419 3.410741 3.899326 2.735398 1.970882 2.812243 4.751240 4.098228 4.525844 2.602991 3.565627 4.402480 4.318772 3.374250 2.279754 2.876533 5.766900 5.532002 0.000000 7.216613 4.881393 6.886467 7.462669 3.341420 4.577472 5.189367 2.093148 2.089209 4.449614 5.668278 5.275592 6.150168 5.268869 4.295029 3.269264 5.480709 3.801166 3.323165 1.093800 4.987351 6.285019 6.423461 6.005509 4.070047 5.053085 7.615511 7.996977 2.639635 0.000000 5.392175 6.900875 7.414670 9.118134 7.527337 4.782181 2.782243 4.830812 3.288132 1.018211 7.012767 6.256842 8.330883 8.048179 8.005389 4.056001 4.106503 2.653546 2.071395 4.416820 6.594778 6.670190 8.964442 8.910996 7.611996 9.080526 8.193297 9.991930 6.506804 5.348631 0.000000 6.833432 7.394477 8.314097 9.851341 7.353019 5.594855 4.090318 4.782372 2.545553 1.018220 7.687578 7.015381 8.860557 8.395484 8.033067 4.494781 5.310184 3.353795 2.061229 3.898537 7.100929 7.632237 9.379330 9.253329 7.627431 9.033810 9.148189 10.662280 6.369421 4.563759 1.772260 0.000000 C10H12ClN5O4 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 0 289.59109999999987 AuxInfo=1/0/N:15,20,14,18,13,11,19,16,12,17,1,10,9,8,7,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4274507 0.2661341 0.1779898 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= 11026 NPrTT= 56400 LenC2= 9757 LenP2D= 31683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.52D-03 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1421.38892865541 -1420.61823865440 0.770690001006 -1421.28950232067 -0.671263666266 -1421.62711990160 -0.337617580936 -1421.67592666898 -0.048806767377 -1421.68933611934 -0.013409450359 -1421.69503586312 -0.005699743782 -1421.69567539305 -0.000639529925 -1421.69592637660 -0.000250983557 -1421.69595693438 -0.000030557781 -1421.69596504528 -0.000008110893 -1421.69605524231 -0.000090197031 -1421.69605525221 -0.000000009900 -1421.69605568901 -0.000000436801 -1421.69605583215 -0.000000143143 -1421.69605587687 -0.000000044722 -1421.69605587996 -0.000000003090 -1421.69605588006 -0.000000000093 -1421.69605588015 -0.000000000092 -1421.69605588017 -0.000000000019 -1421.69605588 20 1.416304823743e+03 -6.932963647811e+03 2.299715425290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778172. IVT= 183714 IEndB= 183714 NGot= 2818572288 MDV= 2453118669 LenX= 2453118669 LenY= 2453064404 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604103. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 4.12D+02 1.41D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 2.10D+02 2.76D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 7.02D-01 1.41D-01. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 7.29D-04 2.94D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 2.07D-07 3.98D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 2.21D-11 6.13D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 3.93D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.295 8.821 190.496 -10.480 -4.940 89.977 391.744 17.611 366.284 -30.041 -10.601 153.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.900S 2017-07-23T20:44:15.000+02:00 -100.74079 -18.80084 -18.78701 -18.77633 -18.72222 -14.09411 -14.04032 -14.02922 -14.02738 -14.01378 -10.03727 -10.01498 -10.01276 -10.00155 -9.98707 -9.98256 -9.98009 -9.96873 -9.95950 -9.94348 -9.21970 -7.04613 -7.03135 -7.03084 -0.99573 -0.97904 -0.95682 -0.94451 -0.92450 -0.89838 -0.88156 -0.84932 -0.82048 -0.80749 -0.73363 -0.71799 -0.70288 -0.63795 -0.61544 -0.61318 -0.58298 -0.56275 -0.55316 -0.53371 -0.51689 -0.50627 -0.49101 -0.48741 -0.47519 -0.45050 -0.44010 -0.43931 -0.42513 -0.42220 -0.41341 -0.40405 -0.39979 -0.39154 -0.38186 -0.37417 -0.34906 -0.34532 -0.33030 -0.31840 -0.31363 -0.30571 -0.30064 -0.29309 -0.27900 -0.26464 -0.26127 -0.25745 -0.24556 -0.24152 -0.22940 -0.21670 -0.21440 -0.19368 -0.07872 -0.05838 -0.03787 -0.02895 -0.00305 0.02660 0.04567 0.05176 0.06590 0.07759 0.08236 0.08812 0.09723 0.09828 0.10925 0.11672 0.11984 0.13335 0.13438 0.14078 0.14738 0.15262 0.16581 0.18088 0.18630 0.19012 0.20066 0.20694 0.21643 0.22215 0.22991 0.23382 0.23703 0.24092 0.25896 0.26668 0.27242 0.27744 0.28581 0.29332 0.29976 0.31038 0.31811 0.32390 0.33306 0.33838 0.34724 0.35527 0.35805 0.36680 0.37002 0.37464 0.38130 0.39566 0.40083 0.40596 0.41187 0.42725 0.43580 0.43875 0.45903 0.46574 0.48946 0.49195 0.50432 0.52181 0.52587 0.54158 0.55178 0.57641 0.58342 0.59571 0.61347 0.61481 0.61733 0.63631 0.64619 0.65929 0.67543 0.67663 0.69700 0.70508 0.72031 0.74038 0.75917 0.77150 0.77960 0.79078 0.80620 0.80681 0.83168 0.83620 0.86439 0.87264 0.89419 0.90712 0.92279 0.94382 0.94589 0.96848 0.97949 0.98584 0.99885 1.00728 1.01796 1.02514 1.03219 1.05262 1.08057 1.10899 1.11561 1.12315 1.14540 1.15117 1.18125 1.20339 1.21874 1.26499 1.30908 1.31639 1.33847 1.37465 1.43086 1.45397 1.47771 1.55660 1.68136 1.74631 1.78382 1.79716 5.85035 5.87142 5.88634 8.84756 22.32260 22.40428 22.41764 22.48299 22.49733 22.54307 22.55901 22.60025 22.62119 22.69253 31.43538 31.46503 31.50664 31.52698 31.54939 41.48245 41.52320 41.55964 41.57218 217.76150 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 Cl O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.046331 -0.246523 -0.432747 -0.491560 -0.448209 -0.138585 0.008120 -0.164916 -0.048254 -0.605260 -0.153286 -0.038575 -0.176700 -0.074985 -0.349096 0.219140 -0.158619 -0.081024 0.161742 -0.318580 0.278390 0.240836 0.245561 0.244081 0.170585 0.215093 0.373143 0.364752 0.411332 0.258393 0.350067 0.339356 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 19 20 Cl O O O O N N N N N C C C C C C C C C C 0.046331 -0.246523 -0.059604 -0.126809 -0.036877 -0.138585 0.008120 -0.164916 -0.048254 0.084163 0.125104 0.202261 0.068861 0.169095 0.036582 0.219140 -0.158619 -0.081024 0.161742 -0.060187 0.00000 6.42762772e-01 4.52062913e-01 4.96231297e-01 2.17295058e+02 8.82112249e+00 1.90496025e+02 -1.04800638e+01 -4.94013723e+00 8.99770061e+01 -13.9192 -3.4651 -0.0014 -0.0001 0.0006 2.3829 31.1320 48.7155 72.7654 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 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 31.0941 48.5763 72.7569 102.2043 121.2406 139.1220 143.5847 159.6684 171.4340 205.6859 219.8036 221.3396 245.3986 266.2682 292.2463 307.9267 322.4137 356.7787 374.4040 406.1167 409.8682 515.0479 532.3468 540.1037 541.2448 550.3458 553.6156 565.9964 575.2244 603.8808 644.3169 648.0965 671.8814 707.5962 739.9127 794.4464 798.5329 834.2810 858.1716 867.0852 888.8679 935.4696 950.3211 964.0208 968.8044 984.4986 1024.8214 1034.7469 1046.6220 1055.0534 1063.7085 1066.1494 1147.3447 1178.4044 1204.5328 1208.2439 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