Gaussian 09 GINC-KIMIK2104 CBGUSER 000005334 EM64L-G09RevD.01 14-Apr-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 322.23189999999977 0 1 AuxInfo=1/0/N:23,17,18,15,16,20,21,12,13,22,14,11,19,10,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:36SO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s4s8;s22;s7;s12;s13;s15;s16;s17;s18;s20;s21;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11047.inp" -scrdir="/scratch/" chk=000005334.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 000005334 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 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 1 1 1 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 24 14 22 33 19 12 13 17 18 15 25 16 26 15 16 27 28 20 29 21 30 20 21 31 32 23 34 35 36 1.4582 1.4579 1.723 1.7456 1.2267 1.2548 1.2548 1.4381 1.0286 1.395 1.4014 1.018 1.4201 1.3949 1.3947 1.3896 1.3897 1.3949 1.0859 1.3949 1.0863 1.3949 1.3949 1.081 1.0871 1.3948 1.085 1.3948 1.0867 1.395 1.3948 1.087 1.087 1.508 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 11 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 34 34 35 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 24 24 22 33 33 6 19 19 12 13 13 17 18 18 15 25 25 16 26 26 15 16 16 14 27 27 14 28 28 20 29 29 21 30 30 20 21 21 19 31 31 19 32 32 8 23 23 34 35 36 35 36 36 118.7891 108.0745 107.7513 109.5371 108.6882 102.8172 118.0727 115.9337 114.7467 128.1418 115.245 116.6132 122.0401 118.9815 118.9785 120.0119 119.9917 119.9964 119.6301 119.6241 120.7458 120.0037 121.3851 118.6083 120.0079 121.2844 118.7059 119.9893 120.0093 120.0013 119.995 115.7418 124.2631 119.9957 119.2227 120.7815 119.623 121.8385 118.5123 119.6343 120.8908 119.4748 119.997 120.0044 119.9987 120.0037 117.9864 122.0088 119.9946 117.9712 122.0342 127.4241 120.7983 111.7773 109.7308 109.8201 109.8463 108.9859 109.5398 108.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 7 7 1 1 24 24 22 22 33 33 14 14 33 33 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 25 25 10 10 26 26 8 8 16 16 8 8 15 15 11 11 29 29 11 11 30 30 9 9 21 21 9 9 20 20 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 11 24 11 24 11 24 12 13 12 13 12 13 17 18 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 25 15 25 16 26 16 26 20 29 20 29 21 30 21 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 32 34 35 36 34 35 36 165.8085 23.911 -63.3975 154.7049 52.0328 -89.8648 155.9877 -24.0232 26.0399 -153.9711 -90.0007 89.9883 60.0041 -120.0048 -157.661 22.3301 0.024 -179.9551 -179.9838 0.0371 0.1703 179.9875 -179.8218 -0.0046 -0.0042 179.982 179.9816 -0.0322 179.9943 -0.6294 0.0052 179.3815 -179.9825 -0.4774 0.0066 179.5116 -179.997 1.8961 0.0121 -178.0949 -179.9974 0.1364 -0.0064 -179.8726 -0.017 179.8765 -179.4105 0.483 -0.0066 179.8746 -179.5243 0.3569 -179.9621 0.1539 0.017 -179.867 179.9739 0.0946 -0.0052 -179.8845 -0.011 -179.6326 178.1589 -1.4628 -0.0003 -179.9455 179.8678 -0.0774 179.9905 -0.4035 0.0043 179.6103 -179.9849 -0.042 0.0013 179.9442 118.0518 -1.7273 -121.47 -61.7792 178.4417 58.6991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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= 14196 NPrTT= 72911 LenC2= 12043 LenP2D= 37720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.71D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00262 0.00520 0.00843 0.01241 0.01428 0.01666 0.01706 0.01738 0.01818 0.01938 0.02039 0.02056 0.02103 0.02132 0.02154 0.02157 0.02157 0.02162 0.02165 0.02166 0.02184 0.02200 0.02212 0.02259 0.02289 0.02630 0.03494 0.06802 0.07385 0.09240 0.09887 0.10199 0.11237 0.12399 0.13132 0.14229 0.15294 0.15807 0.15940 0.15985 0.16001 0.16013 0.16051 0.16062 0.16112 0.16210 0.16595 0.17271 0.17535 0.20841 0.21942 0.22020 0.22656 0.23093 0.23510 0.23831 0.23921 0.24545 0.24955 0.25038 0.25340 0.26000 0.26570 0.27417 0.28956 0.32623 0.34426 0.34478 0.34632 0.35156 0.35165 0.35180 0.35216 0.35307 0.35387 0.35678 0.35860 0.38615 0.39748 0.42272 0.42518 0.42942 0.43175 0.43338 0.44672 0.45324 0.45783 0.46270 0.46450 0.46535 0.46614 0.46719 0.47728 0.49016 0.53403 0.55046 0.57277 0.80117 0.81506 0.91236 0.93157 RFO step: Lambda=-4.53701982D-07. 1 2 3 0.00309927 0.00000443 0.00000000 0.00000263 0.00000085 0.00000085 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 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 3.07636 3.07072 3.69376 3.53291 2.38675 2.44539 2.44570 2.66192 1.95888 2.67751 2.65616 1.93224 2.78725 2.65307 2.65587 2.69630 2.69820 2.66299 2.06965 2.65491 2.06703 2.69136 2.69409 2.06170 2.07257 2.64789 2.06684 2.65128 2.07138 2.67478 2.67156 2.06543 2.06538 2.88072 2.08519 2.08535 2.08553 2.14619 1.75619 1.90963 1.93533 1.88132 1.80465 2.08475 1.77548 2.00885 2.24233 2.01624 2.02462 2.16228 2.06048 2.06042 2.06652 2.06389 2.15219 2.09737 2.10139 2.08286 2.07261 2.10064 2.10959 2.05486 2.11106 2.11713 2.14434 2.04491 2.09391 2.08631 2.11234 2.08452 2.10641 2.08234 2.09444 2.10056 2.08873 2.09366 2.10386 2.08754 2.09177 2.08068 2.07938 2.12313 2.08004 2.12241 2.08063 2.07535 2.12435 2.08327 2.14974 2.13265 2.00079 1.90063 1.90018 1.99325 1.86865 1.89881 1.89840 -2.57484 -0.34206 -0.27768 1.95510 1.73439 -2.31601 2.56064 -0.54528 0.18742 -2.91850 -1.86288 1.31439 -1.00464 2.19731 -3.12485 0.07710 0.01229 -3.13795 -3.12866 0.00429 0.00351 -3.13911 -3.13873 0.00184 0.00752 -3.13420 -3.13172 0.00974 -3.11496 -0.00131 -0.01097 3.10267 3.11606 -0.00808 0.01202 -3.11212 -3.07430 0.04380 0.00757 3.12568 3.04910 -0.08492 -0.03263 3.11653 0.00009 3.13626 -3.11340 0.02277 -0.00230 -3.14103 3.12178 -0.01696 -3.14141 0.00552 0.00906 -3.12719 -3.14119 -0.00247 -0.00798 3.13074 0.01496 3.14094 -3.10307 0.02290 0.03416 -3.12973 -3.11501 0.00428 3.12804 0.00169 -0.01342 -3.13978 3.13053 0.01071 -0.01119 -3.13102 1.01205 -1.01974 3.13819 -2.12853 2.12287 -0.00239 0.00005 0.00015 -0.00013 0.00003 -0.00010 -0.00018 -0.00016 -0.00008 -0.00008 0.00005 -0.00005 0.00000 0.00003 0.00007 -0.00005 0.00000 0.00002 0.00004 0.00000 0.00007 0.00002 0.00000 -0.00006 0.00002 0.00001 0.00006 0.00003 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00009 0.00002 0.00001 0.00001 -0.00004 0.00006 0.00007 0.00001 0.00007 -0.00020 0.00006 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00009 0.00008 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00003 0.00030 0.00007 0.00092 -0.00016 -0.00006 -0.00009 -0.00010 0.00010 0.00005 0.00002 0.00004 0.00000 0.00013 0.00009 -0.00003 -0.00004 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-0.00013 0.00011 -0.00052 -0.00069 -0.00023 -0.00040 0.00047 0.00037 0.00020 0.00011 -0.00008 -0.00009 0.00029 0.00028 0.00017 0.00023 -0.00007 -0.00001 -0.00007 -0.00006 0.00013 0.00014 0.00001 -0.00005 -0.00018 -0.00024 0.00007 0.00009 0.00025 0.00026 -0.00003 0.00010 0.00006 0.00019 0.00001 -0.00001 0.00011 0.00009 -0.00003 -0.00016 -0.00013 -0.00025 -0.00093 -0.00091 -0.00100 -0.00169 -0.00168 -0.00176 3.07678 3.07075 3.69370 3.53270 2.38662 2.44522 2.44554 2.66190 1.95884 2.67752 2.65623 1.93223 2.78751 2.65321 2.65577 2.69629 2.69817 2.66297 2.06964 2.65499 2.06705 2.69138 2.69400 2.06171 2.07257 2.64795 2.06687 2.65135 2.07137 2.67475 2.67152 2.06543 2.06538 2.88088 2.08518 2.08537 2.08554 2.14636 1.75643 1.90953 1.93495 1.88140 1.80460 2.08469 1.77524 2.00899 2.24234 2.01630 2.02455 2.16241 2.06042 2.06036 2.06644 2.06402 2.15214 2.09696 2.10178 2.08290 2.07259 2.10059 2.10965 2.05490 2.11104 2.11710 2.14427 2.04497 2.09391 2.08633 2.11223 2.08460 2.10640 2.08230 2.09448 2.10058 2.08855 2.09382 2.10381 2.08756 2.09179 2.08063 2.07937 2.12319 2.07998 2.12241 2.08070 2.07535 2.12425 2.08337 2.14973 2.13277 2.00069 1.90054 1.90034 1.99314 1.86861 1.89887 1.89843 -2.57311 -0.34038 -0.27580 1.95692 1.73617 -2.31429 2.56385 -0.54240 0.19042 -2.91583 -1.85947 1.31747 -1.00701 2.19466 -3.12695 0.07472 0.01292 -3.13751 -3.12838 0.00437 0.00307 -3.13878 -3.13881 0.00252 0.00840 -3.13342 -3.13097 0.01040 -3.11523 -0.00195 -0.01089 3.10239 3.11628 -0.00761 0.01189 -3.11200 -3.07482 0.04311 0.00735 3.12528 3.04957 -0.08455 -0.03243 3.11664 0.00002 3.13617 -3.11311 0.02305 -0.00213 -3.14080 3.12170 -0.01697 -3.14148 0.00546 0.00919 -3.12705 -3.14118 -0.00252 -0.00816 3.13050 0.01504 3.14103 -3.10282 0.02317 0.03414 -3.12963 -3.11495 0.00447 3.12805 0.00168 -0.01331 -3.13968 3.13050 0.01055 -0.01132 -3.13127 1.01112 -1.02065 3.13719 -2.13022 2.12119 -0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000040 0.009543 0.003098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.361922e-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 1 1 1 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 2 3 7 10 22 9 9 11 24 14 22 33 19 12 13 17 18 15 25 16 26 15 16 27 28 20 29 21 30 20 21 31 32 23 34 35 36 1.6279 1.625 1.9547 1.8695 1.263 1.294 1.2942 1.4086 1.0366 1.4169 1.4056 1.0225 1.475 1.4039 1.4054 1.4268 1.4278 1.4092 1.0952 1.4049 1.0938 1.4242 1.4257 1.091 1.0968 1.4012 1.0937 1.403 1.0961 1.4154 1.4137 1.093 1.093 1.5244 1.1034 1.1035 1.1036 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 7 1 1 11 14 14 22 5 5 6 1 1 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 4 4 8 22 22 22 34 34 35 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 11 24 24 22 33 33 6 19 19 12 13 13 17 18 18 15 25 25 16 26 26 15 16 16 14 27 27 14 28 28 20 29 29 21 30 30 20 21 21 19 31 31 19 32 32 8 23 23 34 35 36 35 36 36 122.9674 100.6225 109.4138 110.8861 107.7918 103.3986 119.4471 101.7274 115.0986 128.4761 115.5219 116.002 123.8898 118.057 118.0531 118.4026 118.2523 123.3112 120.1707 120.4007 119.3393 118.752 120.3577 120.8706 117.7346 120.9551 121.3026 122.8614 117.1645 119.9723 119.5368 121.0284 119.4341 120.6882 119.309 120.0026 120.3531 119.6756 119.9576 120.542 119.607 119.8496 119.2142 119.1396 121.6462 119.1775 121.6053 119.2112 118.9091 121.7162 119.3626 123.1712 122.192 114.6368 108.8983 108.8722 114.2046 107.0659 108.794 108.7701 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-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 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 2 2 3 3 10 10 2 2 3 3 7 7 1 1 24 24 22 22 33 33 14 14 33 33 5 5 6 6 1 1 13 13 1 1 12 12 7 7 18 18 7 7 17 17 10 10 25 25 10 10 26 26 8 8 16 16 8 8 15 15 11 11 29 29 11 11 30 30 9 9 21 21 9 9 20 20 4 4 4 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 14 14 14 14 22 22 22 22 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 11 24 11 24 11 24 12 13 12 13 12 13 17 18 17 18 15 16 15 16 4 23 4 23 20 21 20 21 15 25 15 25 16 26 16 26 20 29 20 29 21 30 21 30 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 32 34 35 36 34 35 -147.5276 -19.5985 -15.9102 112.019 99.3733 -132.6976 146.7137 -31.2421 10.7381 -167.2176 -106.7353 75.309 -57.5617 125.8963 -179.0407 4.4173 0.7039 -179.7914 -179.2589 0.2457 0.2013 -179.8575 -179.836 0.1052 0.4309 -179.5764 -179.4346 0.5581 -178.4739 -0.0752 -0.6287 177.77 178.5371 -0.4629 0.6888 -178.3111 -176.1447 2.5094 0.4339 179.088 174.7008 -4.8656 -1.8697 178.5639 0.0054 179.6947 -178.3848 1.3045 -0.1317 -179.968 178.8645 -0.9718 -179.9895 0.3163 0.5193 -179.1749 -179.9768 -0.1417 -0.4572 179.378 0.8573 179.9626 -177.793 1.3123 1.9575 -179.3203 -178.4771 0.245 179.2236 0.0966 -0.7689 -179.8959 179.3662 0.6134 -0.6412 -179.394 57.9863 -58.4267 179.8049 -121.9555 121.6314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.23189999999977 AuxInfo=1/0/N:23,17,18,15,16,20,21,12,13,22,14,11,19,10,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:36SO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s4s8;s22;s7;s12;s13;s15;s16;s17;s18;s20;s21;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458162 0.000000 1.457852 2.509795 0.000000 6.882210 7.815192 7.062477 0.000000 7.185896 8.584586 6.957239 7.213309 0.000000 7.414727 8.673619 7.615477 7.101363 2.195353 0.000000 1.723009 2.579530 2.602716 7.434786 6.341122 6.341233 0.000000 5.930345 6.524451 6.545072 2.357613 8.087250 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6.646854 7.118893 8.452215 7.759693 8.159084 2.840404 1.402998 1.413727 2.470193 0.000000 7.070804 7.912248 7.518473 1.263013 10.544974 12.054878 7.847499 1.405579 10.826486 5.226423 8.335773 4.471060 4.990271 2.541930 3.065731 3.777326 7.616410 9.744377 9.832297 8.461088 10.420139 0.000000 8.478189 9.211655 9.009510 2.443466 11.833293 13.375567 9.191228 2.466962 12.150742 6.614011 9.714314 5.963223 6.188492 3.842662 4.567637 4.855374 9.012875 11.108467 11.189524 9.830652 11.781999 1.524412 0.000000 2.391414 2.570769 3.467501 8.743288 7.056970 6.748312 1.036595 7.547200 6.206978 3.686950 2.073041 4.772319 4.075005 6.208083 5.946672 5.394158 3.361502 2.588815 4.754116 4.524173 3.985099 8.657155 9.963942 0.000000 2.931400 4.352727 2.566507 4.697495 7.038326 8.158948 4.071857 4.671435 7.026201 2.173649 4.292156 1.095210 3.455418 3.448784 2.183828 3.925794 3.665616 5.624523 5.879191 4.634266 6.312194 5.169170 6.691178 4.946335 0.000000 2.939750 2.779283 4.452018 6.420340 9.327108 9.718391 3.481916 4.607874 8.860487 2.180168 4.754836 3.458208 1.093824 3.458647 3.947818 2.183369 5.187307 5.918956 7.425733 6.570317 7.162240 5.939710 7.034071 3.697125 4.348397 0.000000 5.003697 6.172163 5.048963 2.163960 8.424837 9.897150 5.955518 2.739695 8.665018 3.420003 6.257731 2.181991 3.945150 2.178486 1.091003 3.452161 5.441565 7.658667 7.653967 6.268674 8.274723 2.768799 4.281771 6.855418 2.533611 5.038658 0.000000 4.985345 5.156470 6.204413 4.894323 10.405122 11.205170 5.546082 2.639309 10.197930 3.402922 6.564894 3.927917 2.164539 2.190679 3.461217 1.096755 6.549587 7.858210 8.884072 7.798138 8.923543 4.041996 4.817862 5.991595 5.022464 2.510254 4.357147 0.000000 3.160658 4.698476 3.217502 6.223720 4.835323 5.774351 2.690004 5.907429 4.656148 3.096313 2.185695 2.963632 4.095582 4.718404 3.891263 4.798393 1.093723 3.454751 3.423678 2.165679 3.933805 6.539013 7.951502 3.712981 2.767971 4.659183 4.356820 5.734629 0.000000 4.273974 4.711437 4.636439 10.323455 5.773768 4.836462 2.696499 9.434011 4.656140 5.658284 2.187834 6.427975 6.264206 8.118515 7.643580 7.498186 3.456302 1.096125 3.422727 3.930697 2.168123 10.402287 11.746555 2.376940 6.303174 6.010856 8.385949 8.147010 4.359808 0.000000 5.426905 6.943739 5.016475 7.670318 2.428875 3.974520 4.635537 7.878724 2.689469 5.590119 3.455111 5.205016 6.597274 6.885334 5.932750 7.175953 2.182470 3.927242 2.169806 1.092979 3.448770 8.214684 9.555751 5.499390 4.708278 7.144240 6.047257 8.081513 2.520305 5.023207 0.000000 6.157555 6.970802 6.056617 11.235095 3.973854 2.427905 4.641073 10.754514 2.688918 7.324387 3.459790 7.719960 8.112049 9.523870 8.848094 9.184064 3.932926 2.185227 2.169894 3.450085 1.092953 11.505257 12.857457 4.709359 7.371109 8.079908 9.365714 9.916221 5.026338 2.523236 4.333273 0.000000 6.541016 7.043921 7.404776 3.222079 10.966532 12.160573 7.199785 1.022496 11.024708 4.703196 7.958489 4.521956 3.934361 2.073992 3.377592 2.532015 7.556952 9.333934 9.869475 8.610361 10.204506 2.069129 2.532678 7.842601 5.505089 4.636675 3.744816 2.295208 6.568253 9.818053 8.605937 11.255814 0.000000 9.063558 9.910159 9.552389 2.752386 11.709140 13.348513 9.614628 3.197460 12.115188 7.214946 10.011841 6.494507 6.854426 4.501851 5.104656 5.552811 9.206803 11.373876 11.254588 9.898856 11.939935 2.151981 1.103435 10.434667 7.157874 7.716925 4.711874 5.543090 8.164211 12.073407 9.531428 13.003108 3.310499 0.000000 9.051523 9.750138 9.477967 2.754660 12.571567 14.160502 9.934217 3.195237 12.918978 7.211577 10.475492 6.487252 6.851603 4.498679 5.096422 5.550690 9.763838 11.887547 11.963330 10.582838 12.571206 2.151707 1.103520 10.701391 7.141754 7.710392 4.697426 5.541515 8.683041 12.523891 10.282725 13.656445 3.308176 1.774830 0.000000 8.619685 9.196047 9.329516 3.365817 12.339933 13.758645 9.270307 2.577119 12.570804 6.755408 9.905890 6.321692 6.106529 3.985522 4.988567 4.711424 9.331825 11.283694 11.546284 10.231108 12.036551 2.218406 1.103616 9.967001 7.168353 6.824363 4.924586 4.426919 8.303137 11.846327 10.048400 13.096802 2.188999 1.794488 1.794288 0.000000 0.3518254 0.1002828 0.0832071 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= 253 253 254 254 254 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 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 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 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= 14196 NPrTT= 72911 LenC2= 11133 LenP2D= 34421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1477.18440535115 -1477.31864651716 -0.134241166018 -1475.09605392168 2.222592595484 -1477.73124796964 -2.635194047959 -1477.87539211493 -0.144144145294 -1477.98000018134 -0.104608066405 -1477.98750602784 -0.007505846497 -1478.00294241339 -0.015436385554 -1478.00767487953 -0.004732466145 -1478.00808752843 -0.000412648896 -1478.00814623027 -0.000058701838 -1478.00815332130 -0.000007091032 -1478.00815558273 -0.000002261433 -1478.00844626355 -0.000290680815 -1478.00844576824 0.000000495306 -1478.00844748922 -0.000001720975 -1478.00844778279 -0.000000293577 -1478.00844808196 -0.000000299170 -1478.00844816674 -0.000000084780 -1478.00844816824 -0.000000001494 -1478.00844816854 -0.000000000302 -1478.00844816856 -0.000000000018 -1478.00844816860 -0.000000000041 -1478.00844817 23 1.474525135992e+03 -7.592239890859e+03 2.577667372393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45372566e+00 -1.13668672e-01 2.50982600e+00 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 16 8 8 8 8 8 7 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 0.006376480 0.075009868 0.050494978 0.049377405 -0.141925465 0.071720008 -0.053088454 0.007925042 -0.154417959 -0.032588825 0.006064721 -0.036933767 -0.016787960 0.008328019 -0.048576127 0.004950111 0.027434166 0.045049883 -0.040724944 0.027061865 0.029797775 0.002823782 -0.000553928 0.003165586 -0.000663485 0.001348886 -0.000433840 0.028080395 0.031866446 0.003916510 0.007592843 -0.038388798 0.003530259 -0.001918688 0.002193756 -0.003941738 0.003034832 -0.005508297 0.010852849 0.004842176 0.014965230 -0.006636930 -0.019699285 -0.002420117 -0.017750633 0.000742717 -0.010082812 0.008690059 -0.008124524 0.006056764 -0.017825914 -0.001393052 0.010578693 0.012282486 0.007554937 -0.019932965 0.002214322 -0.001659148 -0.005620877 -0.015732477 0.003364370 0.000245414 0.019438484 0.029070087 -0.001458373 0.029884577 0.004369631 0.002221777 0.001786252 0.003467533 -0.004542166 -0.003662007 -0.003711758 -0.002164259 -0.004502965 -0.001068544 -0.006863172 0.000978747 0.007223697 0.008373758 0.000548202 0.004625365 -0.000348319 0.004384385 0.001703827 -0.006279931 -0.001823312 0.002836658 -0.002116364 0.004772341 -0.002796542 0.006111774 -0.001429133 -0.001961192 0.007025191 -0.000185785 0.004121549 0.002079005 0.002193953 0.002119154 0.003006294 0.007973839 -0.000369785 0.002296231 -0.001960030 0.008278637 -0.001987055 0.002137123 0.154417959 0.027709080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1478.08872430466 -1478.08890451375 -0.000180209098 -1478.08890220195 0.000002311809 -1478.08907277936 -0.000170577419 -1478.08907319504 -0.000000415678 -1478.08907240279 0.000000792252 -1478.08907345039 -0.000001047598 -1478.08907355519 -0.000000104803 -1478.08907356657 -0.000000011376 -1478.08907356854 -0.000000001969 -1478.08907356893 -0.000000000392 -1478.08907356899 -0.000000000058 -1478.08907356900 -0.000000000016 -1478.08907357 13 1.472113272907e+03 -7.315066184794e+03 2.441090617168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V -88.319830 -18.794846 -18.794767 -18.793235 -18.789887 -18.770013 -14.206318 -14.080301 -14.060650 -10.041909 -10.000802 -9.987697 -9.980701 -9.976629 -9.960299 -9.955954 -9.955582 -9.944845 -9.943695 -9.943535 -9.942577 -9.940360 -9.931654 -7.911140 -5.931137 -5.929187 -5.928238 -1.103189 -0.997593 -0.985711 -0.947723 -0.906665 -0.901098 -0.874964 -0.825214 -0.812183 -0.747052 -0.732848 -0.726669 -0.715929 -0.702029 -0.661399 -0.634472 -0.613840 -0.594700 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41.418828 41.452685 41.511139 41.559370 191.620345 121.098063 29.116845 29.117049 29.118379 29.118825 29.117247 22.046896 22.044642 22.046456 15.958813 15.957151 15.956610 15.953050 15.954751 15.954622 15.954144 15.954640 15.954443 15.954606 15.954512 15.954168 15.954367 15.955017 18.406913 17.468520 17.475822 17.476638 2.490683 2.580668 2.453553 2.815516 2.850336 2.102733 1.891978 1.607862 1.682323 1.840380 1.882435 1.627031 1.633841 1.712777 2.248143 1.989024 1.543108 1.588058 1.878749 1.678307 1.710311 1.278887 1.460188 1.724448 2.232880 2.001716 1.677729 1.694458 1.581078 2.041667 1.246869 1.212208 1.339572 1.988630 1.445029 2.324379 1.239243 1.601459 1.119630 1.548965 1.398622 2.136595 1.186405 1.287688 1.402700 1.427126 1.573397 1.520049 2.107757 1.343091 2.143859 1.783991 2.128312 2.371834 1.854610 2.382553 1.656758 2.392012 2.574891 1.794348 2.654884 2.721916 2.203626 1.409751 1.429391 2.601592 2.048176 2.282849 2.726743 2.763710 1.307784 1.636742 1.927367 1.430491 2.022816 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3.025428 2.534561 2.873938 2.918558 2.794938 2.962492 2.920131 2.621009 2.583350 2.551797 2.798836 2.832653 3.164432 3.548672 3.024183 3.615619 4.433971 4.038103 3.360704 3.284561 4.775842 4.645445 4.943133 5.361854 13.875657 13.805544 13.882431 29.759406 57.410797 57.407923 57.405789 57.410468 57.411131 57.407182 57.406279 57.386464 57.393519 57.392037 57.397608 57.398699 57.384236 57.383083 80.067061 80.072329 80.068568 105.855173 105.853118 105.851967 105.846798 105.838649 495.411129 1.472113272907D+03 PT18338S 2017-04-14T05:30:32.000+02:00 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 S O O O O O N 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 1.119069 -0.548186 -0.523247 -0.210344 -0.201313 -0.206045 -0.678848 -0.442632 0.029308 -0.189857 0.494650 -0.194261 -0.238752 0.527210 -0.339556 -0.433928 -0.333674 -0.376814 0.394706 -0.370786 -0.356788 0.217557 -0.810850 0.334455 0.279761 0.278992 0.323764 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1.44017 1.46242 1.53997 1.56278 1.65497 1.74690 5.04235 5.07241 5.11765 7.37620 22.23358 22.24693 22.37647 22.50689 22.51330 22.53226 22.54209 22.58269 22.58527 22.59080 22.67552 22.67881 22.73664 22.74298 31.34566 31.45646 31.48161 41.41050 41.41883 41.45269 41.51114 41.55937 191.62034 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 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0.24168 1.15966 0.83047 0.89422 0.64601 0.97520 0.97415 0.96007 0.12527 0.17357 0.24031 1.17442 0.81391 0.74881 0.58441 0.80351 0.84879 0.93144 0.02878 0.11118 0.01922 1.17443 0.81406 0.77210 0.33191 0.87603 0.85255 0.83042 -0.18059 -0.03565 0.10212 1.17439 0.81399 0.75403 0.56742 0.90036 0.81701 0.89659 0.11331 0.06828 0.14353 1.17438 0.81405 0.75627 0.53683 0.86688 0.85448 0.89318 0.01917 0.16827 0.12542 1.17442 0.81409 0.76980 0.31215 0.82088 0.82516 0.91480 -0.04939 0.03666 -0.11969 1.17435 0.81405 0.75270 0.56593 0.86106 0.86110 0.90086 0.05242 0.18652 0.15484 1.17434 0.81410 0.74815 0.56084 0.89558 0.84505 0.88620 0.19358 0.15634 0.14809 1.17435 0.81406 0.75366 0.53944 0.94506 0.85498 0.82122 0.16757 0.04750 0.17517 1.17436 0.81409 0.75068 0.55698 0.88817 0.90234 0.82908 0.03191 0.17342 0.23417 1.17438 0.81404 0.76781 0.35606 0.85633 0.85170 0.87025 -0.13709 -0.04474 0.09874 1.17439 0.81405 0.75664 0.56180 0.89750 0.91076 0.80464 0.07174 0.17006 0.19855 1.17439 0.81406 0.75788 0.55048 0.96184 0.86066 0.78970 0.16032 0.09313 0.17399 1.17459 0.81416 0.79704 0.24163 0.87048 0.78202 0.81104 0.07112 0.12654 0.07631 1.17418 0.81432 0.72635 0.72112 0.87804 0.93267 0.93112 0.16157 0.22334 0.21376 0.48880 0.19629 0.50534 0.19689 0.50753 0.21155 0.50140 0.17338 0.51321 0.25034 0.51354 0.22958 0.51247 0.24894 0.50617 0.20558 0.50593 0.20472 0.49559 0.19321 0.50230 0.23150 0.50225 0.23142 0.51069 0.27308 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 S O O O O O N 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 0.924986 -0.521530 -0.494453 -0.241139 -0.214847 -0.216033 -0.592285 -0.455668 0.021068 -0.064474 0.462618 -0.248910 -0.208953 0.501123 -0.323836 -0.422261 -0.293011 -0.355210 0.392532 -0.360128 -0.336466 0.235064 -0.776483 0.314915 0.297775 0.280912 0.325220 0.236449 0.256883 0.238585 0.288245 0.289355 0.311197 0.266196 0.266334 0.216230 0.00000 3.81606164e+00 -1.26572749e-01 2.17927242e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6995 -0.3217 5.5392 11.1743 -133.5446 -165.0642 -142.3158 26.4936 5.9289 -2.1431 13.4303 -18.0893 4.6591 26.4936 5.9289 -2.1431 568.4785 98.7808 -4.2994 65.6155 -80.9290 102.8484 2.9343 -1.9743 25.5244 28.3117 -12127.9314 -3364.4631 -837.6960 1270.1450 591.8363 181.6678 328.6447 486.5242 254.3710 -2712.0826 -2146.4405 -659.5713 147.7367 109.3567 -63.5292 0 -1478.0890736 6.95E-9 6.47E-5 9.9850816,-13.448979,3.4638974,19.697338,4.4079824,-1.5933616 C01 [X(C14H13N3O5S1)] 3.8160616 -0.1265727 2.1792724 @ 0.000001136 -0.000043840 0.000185348 -0.000022033 -0.000052091 0.000014750 -0.000073419 -0.000005264 -0.000124732 0.000059608 -0.000085670 0.000051422 -0.000025333 -0.000165423 0.000080463 0.000151869 -0.000011355 -0.000058240 -0.000008659 0.000041683 -0.000209446 0.000053335 -0.000002290 -0.000086669 -0.000146674 0.000196469 -0.000020478 0.000041011 -0.000007266 0.000145743 0.000015407 -0.000061000 0.000086818 -0.000066883 0.000067297 -0.000063084 -0.000103511 -0.000017907 -0.000064281 -0.000080113 -0.000069048 0.000075425 0.000083150 0.000010663 0.000020967 0.000068456 0.000088427 -0.000042827 0.000051168 0.000015206 0.000047118 -0.000009591 -0.000039797 0.000017863 0.000004971 -0.000022637 -0.000010485 -0.000071552 0.000014184 0.000005811 -0.000012482 0.000039348 -0.000081209 -0.000184903 0.000116225 0.000031734 0.000052856 -0.000060210 0.000003712 0.000092477 0.000057731 -0.000005461 0.000006490 -0.000011297 -0.000000731 0.000024695 -0.000012372 0.000017621 -0.000023367 0.000007945 -0.000021037 0.000001492 -0.000006641 0.000006256 0.000038277 -0.000036531 -0.000013622 0.000003724 -0.000004332 0.000018326 0.000010764 0.000003818 -0.000000821 0.000007346 -0.000022117 0.000023456 0.000020686 0.000007687 -0.000018036 0.000002753 0.000026390 -0.000015276 0.000010058 0.000024170 -0.000004079 0.000026791 0.000019846 0.000007684 322.23189999999977 AuxInfo=1/0/N:23,17,18,15,16,20,21,12,13,22,14,11,19,10,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:36SO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s4s8;s22;s7;s12;s13;s15;s16;s17;s18;s20;s21;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005334 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H13N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.23189999999977 0 1 AuxInfo=1/0/N:23,17,18,15,16,20,21,12,13,22,14,11,19,10,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:36SO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s4s8;s22;s7;s12;s13;s15;s16;s17;s18;s20;s21;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13500.inp" -scrdir="/scratch/" chk=000005334-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 000005334 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 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| 0.000255 0.000083 0.142145 0.028626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.267250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.7732160260 264 616 264 87 87 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 0 322.23189999999977 AuxInfo=1/0/N:23,17,18,15,16,20,21,12,13,22,14,11,19,10,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:36SO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s4s8;s22;s7;s12;s13;s15;s16;s17;s18;s20;s21;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627937 0.000000 1.624954 2.858254 0.000000 7.022263 8.046935 7.199636 0.000000 7.455976 8.849208 6.932110 9.957739 0.000000 7.753052 8.863731 7.365507 11.603629 2.284121 0.000000 1.954653 2.764776 2.953956 7.859825 6.404069 6.405347 0.000000 6.071111 6.763557 6.757556 2.348086 10.260683 11.551486 6.816784 0.000000 6.925215 8.180676 6.507660 10.341695 1.294045 1.294207 5.693542 10.378668 0.000000 1.869535 2.858073 2.827041 5.280253 7.905737 8.620761 3.001567 4.202088 7.617122 0.000000 2.917554 4.007829 3.261566 8.184143 5.026695 5.028002 1.408625 7.468684 4.287265 3.876535 0.000000 2.821912 4.065633 3.060843 4.242147 7.602899 8.658578 3.928703 3.765235 7.536963 1.403943 4.417045 0.000000 2.820967 3.178198 4.105058 5.378550 8.894897 9.530057 3.588979 3.725100 8.566242 1.405425 4.677146 2.472552 0.000000 4.655856 5.410984 5.373549 2.978650 9.299893 10.452532 5.473817 1.416877 9.310915 2.786634 6.169584 2.448058 2.459825 0.000000 4.137614 5.213232 4.458550 2.885680 8.358230 9.621523 5.098728 2.495153 8.440324 2.420784 5.578311 1.409191 2.854312 1.424205 0.000000 4.125649 4.546021 5.220143 4.382060 9.540097 10.404601 4.831672 2.425789 9.362416 2.405577 5.776622 2.831177 1.404920 1.425653 2.467705 0.000000 3.419631 4.843853 3.413756 7.313723 4.176651 4.804547 2.457694 6.944577 3.774537 3.852535 1.426820 3.936194 4.811652 5.734181 4.956287 5.666215 0.000000 4.053779 4.858043 4.250622 9.582177 4.801278 4.175904 2.461402 8.874189 3.772185 5.248212 1.427825 5.824387 5.986200 7.584409 7.003042 7.129396 2.463925 0.000000 5.498113 6.727901 5.221939 9.437835 2.376025 2.376114 4.218987 9.259026 1.474951 6.251650 2.812328 6.310839 7.178084 8.113823 7.300448 8.053034 2.429119 2.425843 0.000000 4.746578 6.166934 4.464321 8.032127 2.776029 3.653781 3.736985 7.949305 2.493359 5.181868 2.453520 5.062369 6.161731 6.837622 5.969304 6.916639 1.401204 2.834732 1.415433 0.000000 5.233092 6.187216 5.151737 10.145917 3.651432 2.773574 3.742046 9.681730 2.490946 6.295983 2.458263 6.646855 7.118893 8.452215 7.759693 8.159084 2.840404 1.402998 1.413728 2.470194 0.000000 7.070804 7.912248 7.518473 1.263013 10.544974 12.054877 7.847499 1.405579 10.826487 5.226423 8.335773 4.471060 4.990270 2.541930 3.065731 3.777325 7.616410 9.744377 9.832297 8.461087 10.420140 0.000000 8.478188 9.211655 9.009511 2.443466 11.833293 13.375567 9.191229 2.466962 12.150743 6.614011 9.714315 5.963222 6.188492 3.842662 4.567638 4.855374 9.012875 11.108467 11.189524 9.830652 11.782000 1.524412 0.000000 2.391414 2.570769 3.467501 8.743288 7.056969 6.748312 1.036595 7.547200 6.206978 3.686949 2.073041 4.772320 4.075004 6.208083 5.946672 5.394158 3.361502 2.588815 4.754116 4.524173 3.985099 8.657155 9.963942 0.000000 2.931399 4.352727 2.566508 4.697495 7.038327 8.158948 4.071857 4.671435 7.026202 2.173649 4.292156 1.095209 3.455417 3.448783 2.183827 3.925794 3.665616 5.624523 5.879191 4.634266 6.312195 5.169170 6.691178 4.946334 0.000000 2.939749 2.779283 4.452018 6.420341 9.327108 9.718391 3.481916 4.607874 8.860488 2.180167 4.754837 3.458209 1.093825 3.458647 3.947819 2.183369 5.187307 5.918956 7.425733 6.570317 7.162240 5.939710 7.034071 3.697125 4.348397 0.000000 5.003697 6.172163 5.048964 2.163960 8.424837 9.897150 5.955518 2.739695 8.665019 3.420003 6.257731 2.181991 3.945150 2.178487 1.091003 3.452161 5.441566 7.658667 7.653967 6.268674 8.274724 2.768799 4.281771 6.855418 2.533611 5.038658 0.000000 4.985345 5.156470 6.204413 4.894323 10.405122 11.205170 5.546082 2.639309 10.197931 3.402922 6.564895 3.927917 2.164540 2.190679 3.461218 1.096755 6.549587 7.858211 8.884072 7.798138 8.923544 4.041996 4.817862 5.991595 5.022464 2.510255 4.357147 0.000000 3.160658 4.698476 3.217503 6.223721 4.835322 5.774351 2.690005 5.907429 4.656148 3.096314 2.185695 2.963633 4.095582 4.718404 3.891263 4.798393 1.093722 3.454751 3.423677 2.165679 3.933805 6.539013 7.951502 3.712981 2.767971 4.659184 4.356820 5.734630 0.000000 4.273974 4.711437 4.636439 10.323456 5.773767 4.836462 2.696499 9.434011 4.656141 5.658284 2.187834 6.427976 6.264206 8.118515 7.643580 7.498186 3.456302 1.096125 3.422728 3.930697 2.168123 10.402287 11.746555 2.376940 6.303174 6.010856 8.385950 8.147010 4.359808 0.000000 5.426905 6.943739 5.016475 7.670318 2.428875 3.974520 4.635537 7.878724 2.689469 5.590120 3.455111 5.205017 6.597273 6.885334 5.932750 7.175953 2.182470 3.927242 2.169806 1.092980 3.448771 8.214684 9.555751 5.499390 4.708278 7.144240 6.047257 8.081513 2.520304 5.023207 0.000000 6.157555 6.970802 6.056617 11.235096 3.973853 2.427905 4.641073 10.754515 2.688918 7.324387 3.459790 7.719961 8.112049 9.523870 8.848094 9.184064 3.932927 2.185227 2.169894 3.450086 1.092953 11.505257 12.857457 4.709360 7.371110 8.079908 9.365714 9.916222 5.026338 2.523236 4.333273 0.000000 6.541016 7.043922 7.404776 3.222079 10.966531 12.160572 7.199784 1.022496 11.024708 4.703196 7.958489 4.521956 3.934361 2.073992 3.377593 2.532015 7.556952 9.333934 9.869474 8.610360 10.204507 2.069128 2.532678 7.842600 5.505088 4.636675 3.744816 2.295208 6.568253 9.818053 8.605937 11.255814 0.000000 9.063558 9.910159 9.552389 2.752386 11.709140 13.348512 9.614628 3.197460 12.115188 7.214946 10.011841 6.494507 6.854426 4.501851 5.104656 5.552811 9.206803 11.373875 11.254587 9.898855 11.939935 2.151981 1.103435 10.434666 7.157873 7.716925 4.711873 5.543090 8.164211 12.073407 9.531428 13.003108 3.310499 0.000000 9.051522 9.750138 9.477966 2.754660 12.571567 14.160502 9.934217 3.195238 12.918978 7.211577 10.475492 6.487252 6.851603 4.498680 5.096422 5.550690 9.763838 11.887547 11.963329 10.582837 12.571206 2.151707 1.103519 10.701390 7.141754 7.710392 4.697426 5.541515 8.683041 12.523891 10.282725 13.656445 3.308177 1.774830 0.000000 8.619684 9.196047 9.329516 3.365816 12.339932 13.758644 9.270307 2.577118 12.570804 6.755408 9.905890 6.321691 6.106529 3.985521 4.988567 4.711424 9.331825 11.283693 11.546283 10.231107 12.036551 2.218405 1.103616 9.967000 7.168352 6.824362 4.924586 4.426919 8.303136 11.846326 10.048400 13.096802 2.188999 1.794488 1.794288 0.000000 C14H13N3O5S 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 0 322.23189999999977 AuxInfo=1/0/N:23,17,18,15,16,20,21,12,13,22,14,11,19,10,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:36SO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s4s8;s22;s7;s12;s13;s15;s16;s17;s18;s20;s21;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3518253 0.1002828 0.0832071 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= 14196 NPrTT= 72911 LenC2= 11133 LenP2D= 34421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1477.20043228521 -1477.34446622878 -0.144033943566 -1474.88407566226 2.460390566514 -1477.37531939398 -2.491243731721 -1474.30195012632 3.073369267662 -1477.97031254168 -3.668362415362 -1477.88112785782 0.089184683867 -1477.89251294615 -0.011385088333 -1478.08435984177 -0.191846895620 -1478.08605283169 -0.001692989920 -1478.08878798255 -0.002735150860 -1478.08904549853 -0.000257515984 -1478.08906132478 -0.000015826251 -1478.08906446155 -0.000003136765 -1478.08906702804 -0.000002566494 -1478.08906216902 0.000004859025 -1478.08906771007 -0.000005541055 -1478.08906784672 -0.000000136652 -1478.08906798572 -0.000000138999 -1478.08906814505 -0.000000159328 -1478.08906816042 -0.000000015374 -1478.08906816055 -0.000000000123 -1478.08906816071 -0.000000000165 -1478.08906816077 -0.000000000053 -1478.08906816 24 1.472113262805e+03 -7.315066270494e+03 2.441090723502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354208. IVT= 231838 IEndB= 231838 NGot= 2818572288 MDV= 2206522761 LenX= 2206522761 LenY= 2206452624 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= 34980 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133313. 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= 34980 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= 1.54D-14 1.00D-09 XBig12= 1.12D+03 2.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 7.41D+02 5.33D+00. 108 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.21D+00 2.12D-01. 108 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.78D-03 4.20D-03. 99 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 5.59D-07 7.00D-05. 24 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.93D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.23D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 558 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.100 9.450 255.275 -5.428 -27.664 142.370 666.454 53.856 634.282 -9.873 -124.691 347.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2327.100S 2017-04-14T05:35:40.000+02:00 -88.31983 -18.79485 -18.79477 -18.79323 -18.78988 -18.77002 -14.20632 -14.08031 -14.06065 -10.04192 -10.00080 -9.98770 -9.98070 -9.97663 -9.96030 -9.95595 -9.95559 -9.94484 -9.94369 -9.94353 -9.94257 -9.94035 -9.93166 -7.91114 -5.93114 -5.92919 -5.92824 -1.10319 -0.99759 -0.98572 -0.94772 -0.90666 -0.90110 -0.87496 -0.82521 -0.81218 -0.74706 -0.73285 -0.72667 -0.71593 -0.70203 -0.66140 -0.63447 -0.61384 -0.59470 -0.58651 -0.55655 -0.54991 -0.53024 -0.51401 -0.49697 -0.48473 -0.47307 -0.46431 -0.46400 -0.44700 -0.44618 -0.43614 -0.43604 -0.42747 -0.42196 -0.42044 -0.41268 -0.41164 -0.40532 -0.39171 -0.38850 -0.38233 -0.37606 -0.36958 -0.35321 -0.35259 -0.34111 -0.31213 -0.30197 -0.28780 -0.27393 -0.27272 -0.26795 -0.26593 -0.26301 -0.25818 -0.25271 -0.23993 -0.23613 -0.23368 -0.22463 -0.14350 -0.11911 -0.10269 -0.08264 -0.07022 -0.06352 -0.04059 -0.02610 -0.01632 -0.00679 0.01687 0.04735 0.05780 0.06385 0.06526 0.07743 0.08418 0.09558 0.10056 0.11347 0.11518 0.12956 0.13469 0.14075 0.14085 0.14271 0.14635 0.14900 0.16048 0.16414 0.16792 0.18483 0.19382 0.20062 0.21872 0.22172 0.23434 0.23881 0.24418 0.24866 0.24970 0.25663 0.27046 0.27321 0.28442 0.28839 0.29829 0.30347 0.30862 0.31030 0.31116 0.31929 0.32181 0.32592 0.33032 0.33501 0.33978 0.35449 0.35885 0.36095 0.36714 0.36902 0.37456 0.37555 0.38112 0.39394 0.39781 0.39886 0.40273 0.41108 0.43057 0.43293 0.43796 0.44570 0.46547 0.47291 0.47621 0.48177 0.49798 0.50190 0.52157 0.53686 0.54816 0.54892 0.56192 0.56988 0.57778 0.58362 0.59145 0.59452 0.60608 0.61954 0.62622 0.63070 0.63243 0.64076 0.66402 0.67822 0.68304 0.69188 0.70304 0.72271 0.73043 0.73489 0.74286 0.75453 0.76991 0.78055 0.79704 0.80938 0.81807 0.82131 0.83235 0.85018 0.87671 0.88370 0.89868 0.90252 0.90828 0.92069 0.92816 0.95305 0.96010 0.98126 0.98561 1.00932 1.02368 1.02977 1.03958 1.05501 1.08942 1.10483 1.11666 1.16229 1.17943 1.19383 1.23870 1.27945 1.31048 1.33973 1.34988 1.36871 1.39605 1.41355 1.44017 1.46242 1.53997 1.56279 1.65497 1.74689 5.04234 5.07243 5.11767 7.37620 22.23359 22.24693 22.37646 22.50689 22.51331 22.53225 22.54210 22.58269 22.58527 22.59080 22.67553 22.67881 22.73664 22.74299 31.34565 31.45645 31.48161 41.41051 41.41883 41.45268 41.51113 41.55937 191.62034 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 S O O O O O N 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 0.925045 -0.521553 -0.494432 -0.241136 -0.214839 -0.216026 -0.592327 -0.455720 0.021073 -0.064700 0.462644 -0.248757 -0.208997 0.501088 -0.323652 -0.422259 -0.293170 -0.355087 0.392479 -0.360041 -0.336484 0.235079 -0.776375 0.314919 0.297755 0.280911 0.325123 0.236445 0.256930 0.238582 0.288225 0.289333 0.311218 0.266175 0.266312 0.216222 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 21 22 23 S O O O O O N N N C C C C C C C C C C C C C C 0.925045 -0.521553 -0.494432 -0.241136 -0.214839 -0.216026 -0.277408 -0.144502 0.021073 -0.064700 0.462644 0.048998 0.071914 0.501088 0.001471 -0.185815 -0.036239 -0.116505 0.392479 -0.071816 -0.047152 0.235079 -0.027667 0.00000 3.64387077e+00 7.21631280e-01 -2.35173916e+00 3.79099599e+02 9.45010719e+00 2.55274937e+02 -5.42792171e+00 -2.76635565e+01 1.42369567e+02 -20.4708 -1.9389 0.0007 0.0020 0.0023 4.5238 9.5103 11.9574 23.7588 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 -20.1528 11.5926 23.4937 29.6270 50.4850 57.3138 74.7979 78.0594 94.4226 104.0999 120.4211 157.0197 177.8528 191.3543 205.2413 214.6341 247.2828 301.6662 314.9308 323.1719 346.0396 369.1848 386.9221 410.4766 411.0044 416.6799 439.9372 461.8509 502.8412 522.2019 529.4314 549.0660 597.2209 618.5341 622.1096 626.1436 654.2144 662.2610 675.2918 727.7874 732.2440 763.9196 788.1151 807.6559 824.9719 828.8198 830.4467 833.8247 852.6530 880.0795 929.8739 950.8565 956.8231 978.5420 984.6697 987.9813 995.4395 996.0443 1008.5492 1041.0213 1055.1956 1094.9107 1110.2553 1123.4587 1176.1799 1184.6723 1214.2644 1222.1716 1233.3254 1266.2310 1268.1303 1296.0928 1307.3069 1358.4671 1370.9311 1392.5288 1410.3699 1412.4482 1437.7221 1448.2167 1469.0285 1476.5201 1476.8932 1502.0051 1583.9928 1593.7637 1600.2523 1603.6387 1634.4641 2998.7709 3100.5554 3101.5487 3129.9692 3139.3863 3154.8554 3164.5976 3170.7579 3184.3464 3187.5775 3196.5819 3387.2154 3532.3330 1.0975 7.2447 5.3872 5.7243 6.5507 5.8153 5.5931 5.1732 6.9860 6.4183 8.1916 6.4868 8.2362 10.1107 8.1846 7.0580 6.7312 7.7982 6.7852 6.8286 5.7304 6.8953 5.4414 3.4290 3.9670 3.8554 5.4614 3.9750 4.6744 3.9707 2.9055 4.4660 3.0742 7.0465 8.0162 6.2707 1.2003 4.3320 6.0665 3.3096 4.7951 7.5118 1.9229 5.0625 4.4506 1.4373 2.0417 2.1217 1.7622 1.3999 6.1388 10.2431 1.4359 1.3411 4.5708 1.3724 2.2858 1.9783 1.3135 1.6449 2.4098 3.1252 1.2975 1.3053 1.4292 1.1284 3.3597 4.4022 1.3517 2.8244 2.0321 1.4074 1.3629 7.6469 4.0076 1.2217 4.8341 5.3661 3.5661 1.0444 1.1425 2.4606 2.1694 2.2666 7.3929 6.8826 5.5788 6.3749 4.9454 1.0365 1.0981 1.1005 1.0902 1.0906 1.0913 1.0893 1.0955 1.0948 1.0967 1.0951 1.0756 1.0769 0.0003 0.0006 0.0018 0.0030 0.0098 0.0113 0.0184 0.0186 0.0367 0.0410 0.0700 0.0942 0.1535 0.2181 0.2031 0.1916 0.2425 0.4181 0.3965 0.4202 0.4043 0.5537 0.4800 0.3404 0.3948 0.3944 0.6228 0.4996 0.6964 0.6380 0.4798 0.7933 0.6460 1.5884 1.8279 1.4485 0.3027 1.1194 1.6299 1.0328 1.5148 2.5828 0.7037 1.9457 1.7846 0.5817 0.8296 0.8691 0.7548 0.6389 3.1274 5.4565 0.7745 0.7566 2.6111 0.7893 1.3345 1.1564 0.7872 1.0503 1.5809 2.2074 0.9424 0.9707 1.1649 0.9331 2.9186 3.8742 1.2114 2.6681 1.9254 1.3930 1.3724 8.3145 4.4378 1.3958 5.6655 6.3074 4.3430 1.2906 1.4527 3.1606 2.7879 3.0127 10.9288 10.3003 8.4171 9.6591 7.7839 5.4916 6.2198 6.2375 6.2927 6.3331 6.3996 6.4275 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