Gaussian 09 GINC-KIMIK2023 CBGUSER 000259853 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.13809999999984 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s4s12;s1s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20223.inp" -scrdir="/scratch/" chk=000259853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259853 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 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 1 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 1.0078250 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 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 14 10 27 12 28 13 29 11 15 16 16 17 15 19 18 19 18 31 32 11 12 20 21 13 22 14 23 24 25 17 26 18 30 1.4532 1.4392 1.4144 0.9829 1.4165 0.9962 1.4301 0.9881 1.4596 1.4032 1.4401 1.3336 1.4074 1.3721 1.3622 1.3829 1.3692 1.3682 1.008 1.0087 1.5605 1.5527 1.1152 1.1211 1.5532 1.1144 1.5324 1.1166 1.1037 1.1099 1.4378 1.0808 1.4277 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 13 11 11 15 16 15 18 18 18 31 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 24 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 27 28 29 15 16 16 17 19 19 31 32 32 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 6 26 26 15 18 18 9 17 17 8 30 30 113.1623 112.1309 110.2355 110.2795 125.2284 128.4912 106.2214 106.0337 113.2267 118.856 120.8061 120.2956 118.8526 109.1183 112.4975 102.5104 109.4233 111.9829 111.178 103.0347 108.4828 109.9138 112.958 109.8679 112.1682 110.345 108.7863 103.1647 111.5148 110.9419 111.7586 107.6569 111.2838 102.6984 111.8898 110.3817 112.4637 109.8761 110.2263 101.8744 112.7903 112.1474 109.3914 129.6389 105.5073 124.8487 111.9894 121.2081 126.7993 110.2406 132.9832 116.7761 118.5672 118.7924 122.6397 127.5001 116.7639 115.7361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 27 27 27 28 28 28 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 4 4 4 12 12 12 23 23 23 5 5 7 7 6 6 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 14 14 14 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 5 10 21 13 24 25 11 12 20 10 13 22 12 14 23 1 10 21 1 10 21 7 17 7 17 6 26 6 26 5 26 15 18 5 17 8 30 9 17 7 30 8 17 8 17 1 5 21 1 5 21 1 5 21 3 13 22 3 13 22 3 13 22 4 14 23 4 14 23 4 14 23 1 24 25 1 24 25 1 24 25 6 18 6 18 8 9 8 9 174.3577 -65.6733 57.2997 63.0386 -61.8629 -177.9062 -74.1559 47.4796 166.9802 78.2708 -44.3643 -163.1599 84.1228 -38.8263 -159.3655 -122.2173 120.945 -5.1267 54.5952 -62.2425 171.6858 -2.5428 178.2577 -179.945 0.8555 -178.0792 1.3209 -0.7905 178.6096 0.3531 -179.0061 0.2128 -179.663 -179.0354 0.0247 0.0187 -179.9927 -179.6981 0.0229 -0.0431 179.9682 -1.3172 178.9731 -178.8306 1.4598 -178.9988 -65.4292 59.401 57.521 171.0906 -64.0792 -66.2203 47.3492 172.1794 66.9949 -171.9832 -46.7078 -171.5433 -50.5215 74.754 -47.3295 73.6923 -161.0323 47.9337 170.5103 -63.4343 -73.9931 48.5835 174.6389 161.1866 -76.2369 49.8186 67.6646 -168.9232 -44.8785 -52.8216 70.5906 -165.3647 -177.731 -54.3188 69.7259 -0.69 179.2082 -179.9389 -0.0407 179.884 -0.4069 0.0146 179.7236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9870 NPrTT= 51159 LenC2= 8710 LenP2D= 28658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.39D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00433 0.00661 0.00955 0.01020 0.01196 0.01316 0.01468 0.01653 0.01699 0.01724 0.01879 0.01960 0.02092 0.02114 0.02128 0.02921 0.03091 0.03671 0.04612 0.04719 0.05063 0.05288 0.05339 0.05636 0.05762 0.06031 0.06264 0.06736 0.06967 0.07083 0.07573 0.09057 0.10397 0.11003 0.11560 0.12393 0.14808 0.15936 0.16000 0.16024 0.16128 0.16242 0.16932 0.17137 0.18168 0.18697 0.20050 0.21590 0.22504 0.23463 0.24658 0.24828 0.25002 0.25007 0.25368 0.26616 0.27340 0.28687 0.28872 0.31581 0.31972 0.32240 0.32559 0.32798 0.33240 0.33320 0.34229 0.35268 0.35502 0.35944 0.37829 0.39558 0.39955 0.40497 0.42059 0.43162 0.44532 0.45604 0.46204 0.46297 0.46709 0.49169 0.49483 0.49952 0.50456 0.51348 0.51636 0.52344 0.55055 RFO step: Lambda=-5.28564469D-07. 1 2 3 0.00128720 0.00000119 0.00000000 0.00000116 0.00000062 0.00000062 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 2.82042 2.79682 2.75106 1.87856 2.77212 1.88451 2.79676 1.87922 2.72784 2.65389 2.66101 2.53582 2.66653 2.57280 2.58584 2.60129 2.58569 2.58605 1.92345 1.92312 2.91128 2.92779 2.10575 2.09781 2.92113 2.08947 2.90393 2.08446 2.09709 2.08102 2.67864 2.05340 2.69437 2.06721 1.92001 1.86730 1.85171 1.87836 2.16394 2.26257 1.85600 1.81879 1.94571 2.06785 2.07634 2.09330 2.11348 1.89721 1.92758 1.93446 1.91529 1.90575 1.88346 1.88457 1.87791 1.90792 1.99671 1.86499 1.93020 1.89881 1.93758 1.84088 1.95328 1.89900 1.93042 1.89584 1.94167 1.83212 1.92470 1.92197 1.94509 1.90718 1.92413 1.83739 1.93801 1.94159 1.91306 2.23334 1.83651 2.21327 1.97412 2.13520 2.17383 1.93934 2.31301 2.03081 2.07476 2.07273 2.13569 2.23600 2.02819 2.01900 2.94758 -1.17212 0.92477 1.14856 -0.98597 -3.04780 -2.91482 -0.81268 1.27377 1.50682 -0.65002 -2.74157 1.52332 -0.59835 -2.70442 -1.72954 2.46361 0.32115 1.36712 -0.72292 -2.86538 -0.04248 3.11039 3.13517 0.00485 -3.10635 0.04336 -0.00358 -3.13706 0.00062 3.13389 0.00262 -3.13059 -3.12943 -0.00142 0.00058 3.14150 3.13667 -0.00427 0.00229 -3.13864 -0.00481 3.13610 -3.13407 0.00684 -3.13669 -1.04293 1.06377 1.03678 3.13054 -1.04595 -1.02435 1.06941 -3.10708 1.12465 -3.01108 -0.87256 -3.06725 -0.91980 1.21872 -0.99234 1.15511 -2.98956 0.87900 3.01103 -1.11845 -1.24634 0.88569 3.03940 2.91633 -1.23483 0.91889 1.12237 -3.03463 -0.89890 -0.98239 1.14379 -3.00366 -3.12260 -0.99642 1.13932 -0.00476 3.12994 -3.13526 -0.00056 3.13634 -0.00457 0.00348 -3.13744 0.00015 0.00013 -0.00009 -0.00010 -0.00006 -0.00001 -0.00013 -0.00002 -0.00006 0.00010 -0.00008 0.00008 -0.00004 -0.00006 0.00000 -0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00006 0.00007 -0.00005 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00016 0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00000 0.00005 0.00007 -0.00002 0.00000 -0.00005 0.00000 -0.00002 0.00005 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 0.00005 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00005 -0.00002 0.00002 0.00002 0.00005 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00041 -0.00005 -0.00032 -0.00003 -0.00020 -0.00021 -0.00042 -0.00010 -0.00021 0.00017 -0.00013 0.00008 0.00006 -0.00008 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00049 -0.00002 -0.00006 -0.00011 0.00023 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00008 0.00019 0.00022 0.00021 0.00017 -0.00024 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 0.00025 0.00002 -0.00015 0.00008 -0.00047 0.00026 -0.00005 -0.00017 0.00003 -0.00012 0.00018 0.00013 0.00050 -0.00037 -0.00023 0.00015 -0.00034 0.00027 -0.00010 -0.00007 0.00029 -0.00002 -0.00030 0.00020 -0.00016 0.00019 -0.00007 0.00006 0.00003 -0.00004 0.00001 -0.00006 0.00005 0.00004 0.00018 -0.00023 0.00005 0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00022 -0.00005 0.00002 0.00043 0.00034 0.00034 -0.00161 -0.00134 -0.00109 -0.00154 -0.00183 -0.00182 0.00014 0.00028 -0.00010 0.00123 0.00156 0.00134 -0.00084 -0.00051 -0.00073 -0.00121 -0.00152 0.00046 0.00015 0.00162 0.00174 -0.00017 -0.00005 0.00011 -0.00002 -0.00001 -0.00025 -0.00031 0.00006 0.00017 -0.00014 0.00007 0.00009 -0.00025 0.00006 0.00040 0.00038 -0.00037 -0.00040 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0.00030 -0.00002 -0.00011 -0.00031 0.00018 -0.00021 -0.00013 0.00105 0.00055 -0.00067 -0.00117 -0.00006 -0.00042 -0.00012 -0.00048 -0.00084 -0.00054 -0.00043 -0.00079 -0.00050 0.00054 0.00026 0.00055 0.00100 0.00071 0.00100 0.00076 0.00048 0.00077 0.00053 -0.00001 0.00050 0.00037 -0.00016 0.00035 0.00033 -0.00021 0.00030 -0.00122 -0.00119 -0.00069 -0.00051 -0.00048 0.00003 -0.00060 -0.00057 -0.00006 -0.00001 0.00011 -0.00044 -0.00033 0.00020 0.00070 0.00006 0.00056 2.82095 2.79714 2.75079 1.87841 2.77196 1.88445 2.79631 1.87916 2.72760 2.65420 2.66065 2.53605 2.66650 2.57265 2.58586 2.60121 2.58561 2.58606 1.92344 1.92312 2.91161 2.92781 2.10567 2.09767 2.92139 2.08947 2.90388 2.08448 2.09702 2.08103 2.67866 2.05339 2.69445 2.06720 1.91988 1.86806 1.85201 1.87828 2.16409 2.26241 1.85597 1.81861 1.94569 2.06795 2.07639 2.09332 2.11342 1.89739 1.92772 1.93421 1.91552 1.90545 1.88346 1.88438 1.87772 1.90801 1.99672 1.86514 1.93034 1.89912 1.93713 1.84081 1.95339 1.89883 1.93068 1.89532 1.94144 1.83251 1.92484 1.92171 1.94556 1.90671 1.92419 1.83708 1.93844 1.94182 1.91309 2.23329 1.83642 2.21342 1.97430 2.13553 2.17332 1.93946 2.31305 2.03065 2.07476 2.07274 2.13569 2.23592 2.02819 2.01908 2.94742 -1.17249 0.92450 1.14940 -0.98538 -3.04711 -2.91805 -0.81543 1.27095 1.50470 -0.65220 -2.74378 1.52378 -0.59758 -2.70432 -1.73099 2.46252 0.31978 1.36446 -0.72522 -2.86796 -0.04299 3.10943 3.13564 0.00488 -3.10534 0.04403 -0.00362 -3.13743 0.00066 3.13427 0.00261 -3.13074 -3.12966 -0.00111 0.00056 3.14139 3.13636 -0.00409 0.00208 -3.13876 -0.00376 3.13665 -3.13474 0.00567 -3.13675 -1.04334 1.06365 1.03630 3.12970 -1.04649 -1.02478 1.06862 -3.10757 1.12520 -3.01082 -0.87201 -3.06626 -0.91909 1.21972 -0.99158 1.15559 -2.98879 0.87953 3.01102 -1.11795 -1.24596 0.88553 3.03975 2.91666 -1.23503 0.91919 1.12115 -3.03583 -0.89958 -0.98290 1.14331 -3.00363 -3.12320 -0.99699 1.13925 -0.00477 3.13004 -3.13570 -0.00089 3.13655 -0.00387 0.00354 -3.13688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000037 0.005147 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.731028e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 14 10 27 12 28 13 29 11 15 16 16 17 15 19 18 19 18 31 32 11 12 20 21 13 22 14 23 24 25 17 26 18 30 1.4925 1.48 1.4558 0.9941 1.4669 0.9972 1.48 0.9944 1.4435 1.4044 1.4081 1.3419 1.4111 1.3615 1.3684 1.3765 1.3683 1.3685 1.0178 1.0177 1.5406 1.5493 1.1143 1.1101 1.5458 1.1057 1.5367 1.103 1.1097 1.1012 1.4175 1.0866 1.4258 1.0939 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 11 10 12 13 11 11 15 16 15 18 18 18 31 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 24 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 27 28 29 15 16 16 17 19 19 31 32 32 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 6 26 26 15 18 18 9 17 17 8 30 30 110.0085 106.9886 106.0953 107.6222 123.9849 129.6358 106.3409 104.209 111.4807 118.4792 118.9655 119.9374 121.0933 108.7022 110.4421 110.8365 109.7382 109.1913 107.9146 107.9778 107.5962 109.3159 114.4033 106.8563 110.5926 108.794 111.0154 105.4746 111.9145 108.8048 110.6049 108.6237 111.2493 104.9729 110.2771 110.1209 111.4456 109.2735 110.2447 105.2748 111.04 111.2452 109.6103 127.9612 105.2246 126.8108 113.1089 122.338 124.5513 111.1159 132.5257 116.3568 118.8751 118.7587 122.3662 128.1133 116.2068 115.6799 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 11 11 11 27 27 27 28 28 28 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 4 4 4 12 12 12 23 23 23 5 5 7 7 6 6 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 11 11 14 14 14 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 5 10 21 13 24 25 11 12 20 10 13 22 12 14 23 1 10 21 1 10 21 7 17 7 17 6 26 6 26 5 26 15 18 5 17 8 30 9 17 7 30 8 17 8 17 1 5 21 1 5 21 1 5 21 3 13 22 3 13 22 3 13 22 4 14 23 4 14 23 4 14 23 1 24 25 1 24 25 1 24 25 6 18 6 18 8 9 8 168.8839 -67.1573 52.9854 65.8077 -56.4918 -174.6262 -167.0067 -46.563 72.9818 86.3345 -37.2435 -157.0806 87.2801 -34.2828 -154.9517 -99.0953 141.1542 18.4005 78.3302 -41.4202 -164.1739 -2.4337 178.212 179.6321 0.2778 -177.9807 2.4842 -0.205 -179.7402 0.0354 179.5586 0.1504 -179.3694 -179.3029 -0.0811 0.0332 179.9948 179.718 -0.2445 0.131 -179.8307 -0.2758 179.6853 -179.569 0.3921 -179.7191 -59.7554 60.9496 59.4029 179.3666 -59.9285 -58.691 61.2727 -178.0223 64.438 -172.522 -49.9941 -175.7406 -52.7006 69.8273 -56.8571 66.1829 -171.2892 50.363 172.5191 -64.0822 -71.4098 50.7463 174.145 167.0935 -70.7504 52.6484 64.3072 -173.8717 -51.5029 -56.287 65.5341 -172.0971 -178.9119 -57.0907 65.278 -0.2729 179.3321 -179.6371 -0.0321 179.6992 -0.2619 0.1992 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s4s12;s1s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.679822 0.000000 4.126348 2.967217 0.000000 2.948294 4.370639 2.678708 0.000000 2.280105 2.970320 4.934012 4.640665 0.000000 4.115668 4.693433 6.740918 6.182952 2.300161 0.000000 4.118759 4.075640 6.535674 6.737766 2.511600 3.650016 0.000000 6.075251 5.983753 8.669380 8.738777 4.122520 3.787710 2.449726 0.000000 6.738635 6.870821 9.430895 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13236 0.85932 0.94483 0.90721 1.09501 1.16928 1.16679 0.27181 0.37267 0.31801 1.13227 0.85949 0.94448 0.89974 1.30179 0.99662 1.16974 0.48707 0.18922 0.40601 1.13228 0.85952 0.94279 0.89624 1.18341 1.10953 1.17258 0.40332 0.30570 0.40055 1.13229 0.85952 0.94238 0.90205 1.14642 1.00632 1.30944 0.37866 0.24471 0.51420 1.15922 0.83098 0.82882 0.71718 0.96821 0.98560 1.12552 0.08836 0.10025 0.38740 1.15979 0.83030 0.88581 0.76937 0.94552 1.07186 0.89454 -0.01832 0.25035 0.29304 1.15972 0.83039 0.88292 0.72959 1.02042 1.00614 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0.51134 0.22703 0.50521 0.22133 0.51281 0.25110 0.50903 0.24109 0.51451 0.27255 0.50920 0.23492 0.51497 0.21863 0.48831 0.17081 0.47352 0.16845 0.48327 0.16266 0.51110 0.25020 0.49144 0.17594 0.49210 0.16660 -0.9196 0.9631 -1.9466 2.3585 -108.4871 -105.6246 -116.4812 7.4701 12.5713 6.1470 1.7105 4.5730 -6.2836 7.4701 12.5713 6.1470 178.2135 -2.0316 -13.0439 7.2835 62.6860 -6.1661 7.0769 10.2287 8.8259 -14.8808 -5814.5843 -831.6142 -684.6767 268.7665 211.2331 -74.3746 -8.4111 15.0732 17.4386 -1082.8117 -1106.0703 -257.0678 143.4580 -11.5970 -52.9981 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s4s12;s1s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727398 0.000000 4.193950 2.925297 0.000000 2.957240 4.417951 2.804701 0.000000 2.375125 2.929693 4.956988 4.748845 0.000000 4.324483 4.482489 6.744224 6.437086 2.294951 0.000000 3.799515 4.491657 6.638326 6.587252 2.485589 3.647828 0.000000 5.859031 6.315020 8.797501 8.685858 4.100572 3.781584 2.460876 0.000000 6.715983 6.935870 9.506850 9.283175 4.689939 3.114319 4.240111 2.363675 0.000000 2.447684 1.455798 2.452901 3.080647 2.508929 4.387336 4.390763 6.418639 7.078297 0.000000 1.492500 2.435372 3.809260 3.648391 1.443513 3.695425 3.051624 5.182044 6.081820 1.540583 0.000000 2.892043 2.468857 1.466941 2.457850 3.842549 5.879947 5.333729 7.592460 8.492359 1.549320 2.527050 0.000000 2.460340 3.839064 2.483507 1.479980 4.294778 6.337714 5.717584 8.008987 8.946686 2.564677 2.939928 1.545798 0.000000 1.480014 4.235891 3.827555 2.490037 3.679915 5.770315 4.706361 6.978142 8.079297 2.929046 2.435078 2.529301 1.536693 0.000000 3.335527 3.902185 6.170390 6.018497 1.404379 2.332698 1.361470 2.718129 3.695492 3.751996 2.514430 4.976672 5.408702 4.551396 0.000000 3.228342 3.432550 5.448061 5.129118 1.408144 1.341896 3.583054 4.519679 4.358896 3.119722 2.580680 4.599880 5.054761 4.634472 2.251207 0.000000 4.354967 4.696354 7.114914 6.894226 2.242103 1.411068 2.485048 2.411710 2.448404 4.668304 3.640107 6.057920 6.509185 5.716738 1.417475 2.172867 0.000000 5.571330 5.908451 8.432970 8.247130 3.575414 2.596880 2.872360 1.376542 1.368480 5.995030 4.891244 7.334199 7.778470 6.868920 2.415917 3.583646 1.425799 0.000000 5.076044 5.668519 7.972211 7.920544 3.619434 4.103416 1.368368 1.368290 3.605589 5.700587 4.391108 6.691244 7.076510 6.008749 2.256201 4.444197 2.715397 2.358676 0.000000 2.671326 2.124877 2.652250 2.775061 2.787853 4.232638 5.048693 6.859891 7.182680 1.114315 2.178010 2.168913 2.837040 3.325285 4.171515 2.906514 4.831423 6.235720 6.308536 0.000000 2.134478 2.709118 4.145799 4.308875 2.060442 4.322818 2.592527 4.966167 6.263136 2.192895 1.110114 2.776917 3.265354 2.622169 2.577130 3.408343 3.921780 4.967149 3.951590 3.106624 0.000000 3.400126 2.636079 2.059130 3.415277 4.169599 6.326607 5.171712 7.518455 8.672773 2.174251 2.834968 1.105698 2.194324 2.872925 5.076790 5.140461 6.283883 7.443252 6.494568 3.077247 2.635831 0.000000 3.430984 4.638919 2.777957 2.061698 5.323196 7.419449 6.522889 8.888994 9.959695 3.516835 3.922900 2.186163 1.103047 2.194906 6.361026 6.145039 7.526763 8.754992 7.870202 3.850262 4.048523 2.489875 0.000000 2.135089 4.390781 4.214930 3.453215 3.920246 6.135225 4.366339 6.750782 8.145458 3.325798 2.660410 2.834829 2.194861 1.109733 4.529705 5.097710 5.837819 6.854565 5.632740 4.000653 2.359696 2.736439 2.537612 0.000000 2.064436 5.277767 4.650087 2.702762 4.422314 6.328863 5.373786 7.521208 8.573465 3.911886 3.356175 3.494604 2.191011 1.101226 5.225946 5.255213 6.303609 7.409987 6.594352 4.115219 3.599861 3.896043 2.587890 1.806795 0.000000 3.388123 3.415935 5.032420 4.643256 2.191013 2.152983 4.580624 5.601025 5.266730 2.984539 2.916971 4.413389 4.846659 4.699526 3.289288 1.086611 3.229743 4.616251 5.513900 2.399032 3.916336 5.140526 5.942917 5.344533 5.278790 0.000000 4.419774 0.994090 2.448498 4.490710 3.883269 5.329845 5.462820 7.281649 7.840468 1.988279 3.279555 2.519042 4.009982 4.723005 4.894906 4.259220 5.645600 6.858313 6.634438 2.449428 3.543368 2.695991 4.672485 4.913530 5.750725 4.058119 0.000000 4.241779 3.537360 0.997237 2.234736 5.217702 6.864707 7.114499 9.218137 9.771279 2.814008 4.129502 1.989354 2.465496 3.900023 6.526229 5.537351 7.381254 8.753306 8.457795 2.633162 4.657062 2.844218 2.786010 4.509541 4.547850 4.966893 3.120984 0.000000 2.466381 4.357238 3.382503 0.994439 4.173995 5.670344 6.152741 8.094306 8.536632 2.956963 3.293447 2.843681 2.017515 2.484446 5.454675 4.402499 6.205647 7.564960 7.438543 2.451762 4.127691 3.846240 2.851689 3.561290 2.630243 3.892451 4.590133 2.847333 0.000000 5.740674 6.374435 8.567428 8.572099 4.546510 5.196471 2.095512 2.089527 4.451768 6.425247 5.111368 7.252741 7.602131 6.482803 3.252342 5.484711 3.808929 3.326455 1.093918 7.134290 4.486469 6.917183 8.291600 5.943115 7.039612 6.539508 7.307373 9.113370 8.165083 0.000000 7.569538 7.802946 10.416265 10.216375 5.588913 4.128573 4.794880 2.545694 1.017846 7.987573 6.941559 9.369110 9.819664 8.891237 4.479344 5.354397 3.358148 2.063460 3.906345 8.148638 7.022898 9.482838 10.807357 8.881323 9.368248 6.279543 8.711490 10.716319 9.481554 4.560866 0.000000 6.835298 6.959223 9.478950 9.210163 4.793089 2.828352 4.849704 3.288441 1.017673 7.088648 6.231679 8.565100 9.026648 8.261754 4.053038 4.162942 2.659250 2.073264 4.427212 7.041759 6.575851 8.858434 10.080358 8.454899 8.740684 4.925514 7.814464 9.666099 8.417809 5.351591 1.772441 0.000000 0.9301691 0.1944557 0.1874197 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= 210 210 210 210 210 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 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= 9870 NPrTT= 51159 LenC2= 8692 LenP2D= 28609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.51D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -962.042690461347 -962.019833589175 0.022856872171 -962.264653007838 -0.244819418662 -962.263269718549 0.001383289289 -962.300362053618 -0.037092335069 -962.306605300034 -0.006243246416 -962.306996784029 -0.000391483995 -962.307036611712 -0.000039827683 -962.307041320531 -0.000004708819 -962.306988522126 0.000052798405 -962.306988642763 -0.000000120637 -962.306988870423 -0.000000227660 -962.306989046952 -0.000000176529 -962.306989056258 -0.000000009305 -962.306989057018 -0.000000000761 -962.306989057135 -0.000000000117 -962.306989057128 0.000000000007 -962.306989057 17 9.584009769547e+02 -5.234694033273e+03 1.821939689464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61792311e-01 3.78912435e-01 -7.65869447e-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 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 1 0.008835915 0.014903749 -0.003871315 0.011334053 -0.011185828 0.025311317 -0.020553491 -0.001665349 0.024497903 -0.008507771 0.027480063 0.009659078 0.009692538 -0.001412348 0.004659974 0.006019941 0.006641782 0.001677247 -0.013177479 0.003053061 0.000460808 0.000774898 0.002978943 0.001126334 -0.004988115 -0.000303010 0.000226328 0.002537040 -0.000269072 -0.013095646 0.004846696 0.014376315 0.003242614 0.003121406 -0.000391148 -0.007658254 -0.005061858 -0.021035945 -0.014605713 -0.010987989 0.003549376 -0.013324263 0.014261297 0.001666624 0.003257057 -0.001346883 -0.025791822 -0.005683668 -0.012385976 -0.006962790 -0.003110366 -0.000125379 -0.005958679 -0.002367079 0.003669788 0.002010771 0.000441134 -0.001015379 -0.001725176 -0.010182854 0.002652720 0.004053325 0.007036259 0.005747002 0.004682083 -0.004670707 0.009781562 -0.002579232 0.001258678 -0.001988281 -0.005036484 -0.000786827 -0.006187664 -0.006741527 0.001219846 -0.001731706 0.003825757 0.000581708 -0.001075602 -0.005708243 -0.001669276 0.001979823 -0.001797499 -0.004405401 0.003464305 0.002152908 -0.001134001 -0.002453516 0.006021195 0.001649165 0.007160509 -0.006474219 -0.001637213 -0.004292403 0.007642421 0.001897134 0.027480063 0.008562428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.324968736366 -962.325783952405 -0.000815216039 -962.325775448997 0.000008503408 -962.325792141100 -0.000016692103 -962.325706449650 0.000085691450 -962.325704881598 0.000001568052 -962.325707096803 -0.000002215204 -962.325707083066 0.000000013737 -962.325707131314 -0.000000048248 -962.325707132919 -0.000000001606 -962.325707133003 -0.000000000084 -962.325707133026 -0.000000000023 -962.325707133 12 9.581616272575e+02 -5.226614838254e+03 1.818098681960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 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 -18.801690 -18.793538 -18.782115 -18.778545 -14.074622 -14.026236 -14.010784 -14.004513 -13.997761 -10.017578 -9.997018 -9.984563 -9.981536 -9.978821 -9.978614 -9.977107 -9.977087 -9.962737 -9.939948 -0.989918 -0.968342 -0.957390 -0.950138 -0.936634 -0.904939 -0.864394 -0.834114 -0.794781 -0.735893 -0.720348 -0.702981 -0.635996 -0.616157 -0.610344 -0.596852 -0.569322 -0.539304 -0.520694 -0.510272 -0.502218 -0.480839 -0.475009 -0.467891 -0.457845 -0.453755 -0.437306 -0.425571 -0.420529 -0.410628 -0.404415 -0.400040 -0.393550 -0.380091 -0.364971 -0.357237 -0.327377 -0.321702 -0.311284 -0.306191 -0.300586 -0.270683 -0.264276 -0.261344 -0.255485 -0.245892 -0.242671 -0.234570 -0.229878 -0.205075 -0.200616 -0.064942 -0.041987 -0.020149 0.005196 0.015293 0.049769 0.052625 0.063235 0.069551 0.078230 0.091960 0.099623 0.101789 0.106640 0.107873 0.110641 0.120889 0.124431 0.132393 0.135964 0.141175 0.156405 0.160784 0.168882 0.176573 0.186044 0.191429 0.202883 0.217176 0.225777 0.230125 0.238742 0.240795 0.248221 0.267375 0.271301 0.275916 0.284750 0.289606 0.297988 0.302621 0.312625 0.320652 0.330248 0.331556 0.338232 0.342419 0.348546 0.358526 0.377687 0.379145 0.382007 0.398450 0.403292 0.412901 0.416108 0.422312 0.434731 0.442417 0.463424 0.474865 0.490584 0.498128 0.505293 0.520728 0.531669 0.547401 0.561102 0.576674 0.587718 0.601985 0.607880 0.624273 0.624527 0.643023 0.657018 0.661217 0.674005 0.686567 0.716604 0.718294 0.730847 0.743495 0.771179 0.792867 0.798936 0.811341 0.828817 0.839637 0.844623 0.855586 0.863509 0.882556 0.897511 0.910885 0.926295 0.935382 0.952852 0.972397 0.981511 0.989680 0.992271 1.003970 1.034052 1.051218 1.059644 1.077643 1.085510 1.093726 1.126254 1.144187 1.164602 1.179953 1.212491 1.223533 1.252378 1.314736 1.338586 1.389295 1.428199 1.472337 1.482252 1.554776 1.625145 1.668567 1.760900 1.826444 22.340224 22.403976 22.459021 22.494419 22.507637 22.537689 22.573794 22.612606 22.618343 22.705700 31.448211 31.474251 31.518902 31.542484 31.563581 41.464191 41.485883 41.516400 41.554824 29.117405 29.118560 29.118188 29.117729 22.043828 22.045869 22.047195 22.046254 22.046362 15.958840 15.956579 15.958764 15.957689 15.952730 15.957705 15.957521 15.955337 15.956569 15.951099 2.178373 2.226752 2.417325 2.260158 2.698014 1.862185 1.957750 2.069997 2.129594 1.834826 1.807493 1.828418 1.769317 1.678443 1.729898 1.699063 1.644476 1.578933 1.495497 1.521957 1.538884 1.544275 1.590575 1.589987 1.764725 1.412406 1.493541 1.547391 1.505783 1.410408 1.601412 1.517138 1.595898 1.540315 1.441774 1.415517 2.150127 1.374784 2.174807 2.240508 2.148913 2.201568 1.926961 1.974154 1.999708 2.089209 1.845942 1.934299 2.275535 1.909145 1.672433 1.786352 1.936833 1.972685 1.825128 1.985048 1.637348 1.929484 1.453442 1.730074 1.603538 1.617671 2.195874 1.605779 1.817225 1.611750 1.555772 1.891728 1.827687 1.900040 1.639863 1.728153 1.717387 2.045842 1.858731 1.746478 1.772980 1.853906 2.002241 1.531953 2.204132 1.679041 2.037177 1.692594 1.647029 1.549797 1.571660 2.038874 1.513457 1.402686 1.751173 1.734241 1.724000 1.775229 1.546074 2.328473 1.726780 2.231525 1.965965 1.924646 2.011090 2.008393 2.040456 2.540563 2.183130 1.994651 2.147184 2.393047 1.780035 2.039354 2.836173 2.077727 1.954846 2.159659 2.298195 2.130378 2.223775 2.259938 3.229303 2.168351 2.708529 2.685961 2.492925 2.398195 2.406896 2.339617 2.249543 2.245908 2.148512 2.120730 2.489858 2.247136 2.303496 2.511186 2.726150 2.801548 2.658704 2.620512 2.775107 2.732478 2.667656 2.880313 2.833378 2.872637 2.823589 2.919997 2.636604 2.790006 3.094998 2.775441 2.890580 2.777407 2.744883 2.811994 2.759101 2.774182 2.801793 2.875639 2.745600 2.852548 2.836150 2.899301 2.807524 2.771430 3.121219 2.910540 2.855904 3.473671 3.245792 3.581053 3.753955 3.995348 3.708275 4.191585 4.909182 4.798135 5.025475 5.259557 57.408240 57.417183 57.401061 57.397930 57.411183 57.395862 57.403284 57.374202 57.391322 57.395101 80.071557 80.073046 80.069871 80.070504 80.068820 105.850547 105.850224 105.843702 105.842892 9.581616272575D+02 PT5439.500S 2018-02-20T15:29:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H -0.237296 -0.386439 -0.405905 -0.435995 -0.191551 -0.082257 -0.053839 -0.066064 -0.605378 -0.151325 -0.084794 -0.185364 -0.124461 -0.399319 0.152861 -0.180001 -0.094631 0.166310 -0.356428 0.261634 0.273459 0.236089 0.249879 0.212941 0.255883 0.266402 0.340885 0.358026 0.354064 0.238696 0.332617 0.341302 0.00000 -14.02624 -14.01078 -14.00451 -13.99776 -10.01758 -9.99702 -9.98456 -9.98154 -9.97882 -9.97861 -9.97711 -9.97709 -9.96274 -9.93995 -0.98992 -0.96834 -0.95739 -0.95014 -0.93663 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13247 0.85925 0.95234 0.91554 1.11542 1.16499 1.10869 0.31288 0.37951 0.29801 1.13234 0.85944 0.94457 0.92462 1.14178 1.25792 1.04139 0.39051 0.45669 0.28752 1.13235 0.85945 0.94483 0.92024 1.13859 1.13180 1.16613 0.38455 0.33518 0.43448 1.13236 0.85947 0.94489 0.91869 1.13732 0.96885 1.32714 0.38550 0.24202 0.54222 1.15918 0.83099 0.82993 0.69877 0.97510 1.02782 1.09673 0.08500 0.16152 0.31006 1.15983 0.83025 0.88844 0.78131 0.94575 1.02308 0.93064 -0.00626 0.25612 0.27763 1.15975 0.83033 0.88600 0.73976 1.02740 0.97987 0.92480 0.09319 0.16743 0.24478 1.15972 0.83040 0.88407 0.72784 1.12270 0.91260 0.90327 0.25923 0.04838 0.21485 1.15905 0.83135 0.82087 0.73887 0.97640 1.04609 1.13363 0.19401 0.28257 0.42737 1.17440 0.81401 0.74036 0.54914 0.88165 0.89485 0.78479 0.08947 0.08606 0.06998 1.17442 0.81401 0.74662 0.57539 0.81536 0.91522 0.80946 0.00271 0.16250 0.03591 1.17442 0.81399 0.73764 0.56716 0.80341 0.94842 0.80308 0.04217 0.23961 0.05749 1.17444 0.81408 0.74433 0.54904 0.92353 0.73389 0.89327 0.18355 0.03957 0.08377 1.17439 0.81413 0.74445 0.63550 0.77335 0.92152 0.90226 0.06684 0.23713 0.12137 1.17428 0.81405 0.77030 0.25639 0.84816 0.89191 0.85414 0.00112 0.07943 0.14139 1.17440 0.81418 0.78125 0.42020 0.91855 0.82589 0.82281 0.10400 0.14252 0.17749 1.17419 0.81401 0.75275 0.37755 0.92097 0.85766 0.86751 -0.02798 0.15051 0.21204 1.17441 0.81408 0.77845 0.24790 0.90080 0.84575 0.80182 0.12656 0.02352 0.11938 1.17447 0.81423 0.78260 0.47095 0.84414 0.89810 0.81072 0.19879 0.17083 0.19741 0.51353 0.28828 0.50708 0.23115 0.51318 0.22307 0.51366 0.23189 0.51056 0.27111 0.51180 0.22649 0.51336 0.22655 0.47734 0.15464 0.47382 0.16136 0.47951 0.16109 0.51565 0.24088 0.48669 0.18015 0.48690 0.16912 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 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 H -0.239089 -0.436776 -0.447600 -0.458477 -0.175098 -0.086798 -0.053307 -0.063052 -0.610211 -0.084718 -0.051614 -0.187399 -0.139472 -0.390959 0.168818 -0.181287 -0.099212 0.167329 -0.362239 0.198195 0.261771 0.263754 0.254458 0.218329 0.261711 0.260095 0.368016 0.364811 0.359401 0.243470 0.333164 0.343984 0.00000 -6.60529346e-01 5.21620190e-01 -1.82038528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6789 1.3258 -0.4627 2.1887 -103.2866 -110.5987 -111.0638 7.0717 8.1263 5.9211 5.0297 -2.2823 -2.7474 7.0717 8.1263 5.9211 164.6035 10.8974 13.3073 7.8205 48.8902 18.0037 -11.7782 1.0405 2.6364 -13.8436 -5704.2320 -718.1101 -791.6988 218.0211 237.8482 -127.7952 -56.9677 17.7362 -77.8572 -1078.6109 -1107.3064 -254.2800 104.7960 5.5082 -41.9320 0 -962.3257071 7.302E-9 7.34E-5 3.7394696,-1.6968344,-2.0426352,5.2576053,6.0416825,4.4021983 C01 [X(C10H13N5O4)] -0.6605293 0.5216202 -0.1820385 @ 0.000023173 0.000195274 -0.000031343 -0.000247753 0.000084600 -0.000014122 -0.000012748 0.000010535 -0.000137393 0.000101459 -0.000101531 0.000045195 -0.000104058 0.000109429 0.000018597 0.000088580 0.000014104 -0.000004779 -0.000009682 0.000072715 0.000011726 -0.000063892 0.000003224 0.000003099 -0.000010887 -0.000056760 0.000021832 0.000134315 -0.000065237 0.000001972 0.000141891 -0.000130076 0.000079441 -0.000080250 0.000047040 0.000128420 -0.000054188 0.000106853 -0.000128265 -0.000168954 -0.000152693 -0.000054194 0.000094481 -0.000163182 -0.000052090 -0.000126493 -0.000131942 -0.000061671 -0.000038641 0.000091582 0.000046055 0.000021490 -0.000003849 -0.000071615 0.000059194 0.000008543 0.000032706 0.000000713 -0.000065628 0.000050495 0.000017267 0.000045243 0.000023214 0.000015824 -0.000014820 0.000029144 -0.000016872 -0.000038150 0.000040857 0.000020048 0.000031280 -0.000014676 0.000028816 0.000011396 -0.000000472 0.000028616 0.000033588 -0.000003769 0.000147386 0.000025337 0.000020731 0.000009623 -0.000001717 0.000053913 -0.000006843 -0.000022916 0.000002234 -0.000005868 0.000000355 -0.000007639 -0.000004235 0.000038664 -0.000003544 0.000018485 0.000018737 -0.000024058 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s4s12;s1s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000259853 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s4s12;s1s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21233.inp" -scrdir="/scratch/" chk=000259853-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259853 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 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 1 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 1.0078250 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 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| 0.000286 0.000093 0.099282 0.030628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.217380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.0288149857 216 508 216 70 70 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s4s12;s1s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727398 0.000000 4.193951 2.925297 0.000000 2.957241 4.417950 2.804701 0.000000 2.375125 2.929694 4.956989 4.748846 0.000000 4.324483 4.482489 6.744224 6.437086 2.294951 0.000000 3.799515 4.491657 6.638327 6.587253 2.485589 3.647829 0.000000 5.859030 6.315021 8.797501 8.685858 4.100572 3.781584 2.460876 0.000000 6.715982 6.935871 9.506850 9.283175 4.689939 3.114319 4.240112 2.363676 0.000000 2.447684 1.455798 2.452901 3.080647 2.508929 4.387336 4.390764 6.418639 7.078297 0.000000 1.492500 2.435372 3.809261 3.648392 1.443513 3.695425 3.051624 5.182043 6.081820 1.540584 0.000000 2.892043 2.468856 1.466941 2.457850 3.842549 5.879947 5.333729 7.592460 8.492359 1.549319 2.527050 0.000000 2.460341 3.839063 2.483507 1.479981 4.294778 6.337714 5.717584 8.008987 8.946686 2.564677 2.939928 1.545798 0.000000 1.480014 4.235891 3.827555 2.490037 3.679915 5.770315 4.706361 6.978141 8.079297 2.929045 2.435078 2.529301 1.536693 0.000000 3.335527 3.902186 6.170391 6.018497 1.404379 2.332698 1.361470 2.718128 3.695492 3.751997 2.514430 4.976673 5.408703 4.551396 0.000000 3.228341 3.432550 5.448061 5.129118 1.408144 1.341896 3.583055 4.519679 4.358896 3.119721 2.580679 4.599879 5.054760 4.634472 2.251207 0.000000 4.354966 4.696354 7.114914 6.894227 2.242103 1.411068 2.485049 2.411710 2.448404 4.668305 3.640107 6.057920 6.509186 5.716738 1.417474 2.172867 0.000000 5.571330 5.908451 8.432970 8.247131 3.575414 2.596881 2.872361 1.376542 1.368481 5.995031 4.891244 7.334199 7.778471 6.868920 2.415917 3.583647 1.425800 0.000000 5.076043 5.668519 7.972211 7.920545 3.619433 4.103416 1.368368 1.368289 3.605589 5.700588 4.391107 6.691244 7.076510 6.008748 2.256200 4.444197 2.715397 2.358675 0.000000 2.671327 2.124877 2.652249 2.775061 2.787854 4.232638 5.048693 6.859891 7.182680 1.114314 2.178011 2.168912 2.837040 3.325284 4.171516 2.906514 4.831423 6.235721 6.308536 0.000000 2.134478 2.709118 4.145799 4.308875 2.060442 4.322818 2.592527 4.966167 6.263136 2.192896 1.110113 2.776916 3.265353 2.622168 2.577130 3.408342 3.921781 4.967150 3.951591 3.106624 0.000000 3.400126 2.636079 2.059130 3.415277 4.169599 6.326607 5.171712 7.518455 8.672773 2.174251 2.834968 1.105698 2.194324 2.872926 5.076790 5.140460 6.283884 7.443252 6.494569 3.077247 2.635831 0.000000 3.430984 4.638918 2.777957 2.061697 5.323197 7.419449 6.522890 8.888994 9.959695 3.516835 3.922901 2.186164 1.103046 2.194907 6.361027 6.145038 7.526763 8.754993 7.870203 3.850261 4.048523 2.489875 0.000000 2.135090 4.390780 4.214930 3.453215 3.920247 6.135226 4.366339 6.750782 8.145458 3.325798 2.660410 2.834829 2.194861 1.109733 4.529706 5.097709 5.837820 6.854565 5.632741 4.000653 2.359696 2.736439 2.537612 0.000000 2.064436 5.277767 4.650087 2.702762 4.422314 6.328862 5.373786 7.521207 8.573464 3.911886 3.356175 3.494604 2.191011 1.101226 5.225946 5.255213 6.303609 7.409987 6.594352 4.115219 3.599861 3.896043 2.587891 1.806796 0.000000 3.388123 3.415935 5.032420 4.643256 2.191014 2.152983 4.580625 5.601025 5.266730 2.984539 2.916972 4.413389 4.846659 4.699526 3.289289 1.086612 3.229743 4.616252 5.513900 2.399033 3.916337 5.140527 5.942917 5.344533 5.278790 0.000000 4.419774 0.994090 2.448497 4.490710 3.883269 5.329844 5.462820 7.281649 7.840468 1.988278 3.279555 2.519042 4.009982 4.723004 4.894906 4.259220 5.645600 6.858314 6.634438 2.449428 3.543368 2.695991 4.672485 4.913529 5.750724 4.058119 0.000000 4.241779 3.537360 0.997237 2.234735 5.217702 6.864707 7.114499 9.218137 9.771278 2.814008 4.129503 1.989353 2.465496 3.900022 6.526230 5.537350 7.381254 8.753307 8.457795 2.633162 4.657062 2.844218 2.786009 4.509540 4.547850 4.966893 3.120984 0.000000 2.466381 4.357238 3.382503 0.994440 4.173995 5.670344 6.152742 8.094306 8.536632 2.956962 3.293448 2.843681 2.017515 2.484446 5.454675 4.402498 6.205647 7.564961 7.438543 2.451762 4.127691 3.846240 2.851689 3.561290 2.630243 3.892451 4.590133 2.847333 0.000000 5.740673 6.374435 8.567429 8.572100 4.546509 5.196472 2.095512 2.089528 4.451769 6.425248 5.111367 7.252741 7.602131 6.482803 3.252342 5.484711 3.808929 3.326455 1.093918 7.134290 4.486470 6.917183 8.291600 5.943115 7.039612 6.539509 7.307373 9.113370 8.165084 0.000000 7.569537 7.802947 10.416265 10.216375 5.588912 4.128573 4.794880 2.545694 1.017846 7.987573 6.941558 9.369110 9.819664 8.891237 4.479344 5.354397 3.358148 2.063460 3.906345 8.148638 7.022899 9.482838 10.807358 8.881323 9.368248 6.279544 8.711490 10.716319 9.481554 4.560867 0.000000 6.835297 6.959223 9.478949 9.210163 4.793088 2.828352 4.849703 3.288440 1.017672 7.088648 6.231679 8.565099 9.026647 8.261754 4.053037 4.162942 2.659249 2.073264 4.427211 7.041759 6.575850 8.858433 10.080357 8.454899 8.740683 4.925514 7.814463 9.666099 8.417809 5.351590 1.772441 0.000000 C10H13N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s4s12;s1s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9301692 0.1944557 0.1874197 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= 9870 NPrTT= 51159 LenC2= 8692 LenP2D= 28609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.51D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -962.080965172172 -962.065562321088 0.015402851084 -962.289206879900 -0.223644558812 -962.286292939147 0.002913940753 -962.319007187674 -0.032714248527 -962.325327559391 -0.006320371717 -962.325703005705 -0.000375446314 -962.325738239941 -0.000035234236 -962.325742335970 -0.000004096029 -962.325598554267 0.000143781704 -962.325598855813 -0.000000301547 -962.325598893769 -0.000000037955 -962.325599162501 -0.000000268732 -962.325599170438 -0.000000007937 -962.325599171207 -0.000000000769 -962.325599171308 -0.000000000101 -962.325599171303 0.000000000005 -962.325599171320 -0.000000000017 -962.325599171 18 9.581621613821e+02 -5.226615449758e+03 1.818098874219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 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= 1.03D-14 1.01D-09 XBig12= 3.99D+02 1.43D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.92D+02 2.91D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 7.30D-01 9.17D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 6.55D-04 2.47D-03. 82 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.34D-07 4.57D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.32D-11 2.66D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 3.06D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.294 0.765 140.293 -2.830 19.599 108.881 377.597 7.472 274.629 -1.155 65.890 198.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2292S 2018-02-20T15:39:27.000+01:00 -18.80169 -18.79353 -18.78211 -18.77854 -14.07461 -14.02623 -14.01079 -14.00451 -13.99776 -10.01757 -9.99701 -9.98455 -9.98153 -9.97882 -9.97860 -9.97711 -9.97709 -9.96273 -9.93994 -0.98991 -0.96834 -0.95739 -0.95014 -0.93663 -0.90494 -0.86439 -0.83411 -0.79478 -0.73588 -0.72036 -0.70298 -0.63600 -0.61616 -0.61035 -0.59685 -0.56932 -0.53930 -0.52069 -0.51027 -0.50221 -0.48084 -0.47501 -0.46789 -0.45785 -0.45376 -0.43731 -0.42557 -0.42053 -0.41063 -0.40441 -0.40004 -0.39355 -0.38009 -0.36497 -0.35723 -0.32738 -0.32170 -0.31128 -0.30619 -0.30058 -0.27068 -0.26427 -0.26134 -0.25548 -0.24589 -0.24267 -0.23457 -0.22987 -0.20507 -0.20061 -0.06494 -0.04198 -0.02014 0.00520 0.01531 0.04977 0.05264 0.06324 0.06955 0.07824 0.09196 0.09963 0.10179 0.10665 0.10788 0.11065 0.12089 0.12443 0.13240 0.13598 0.14117 0.15641 0.16079 0.16888 0.17658 0.18603 0.19145 0.20289 0.21720 0.22577 0.23013 0.23876 0.24081 0.24827 0.26741 0.27134 0.27594 0.28474 0.28962 0.29800 0.30265 0.31263 0.32065 0.33026 0.33158 0.33826 0.34242 0.34856 0.35852 0.37774 0.37916 0.38203 0.39848 0.40334 0.41294 0.41614 0.42231 0.43473 0.44242 0.46348 0.47490 0.49059 0.49814 0.50532 0.52072 0.53170 0.54742 0.56111 0.57668 0.58773 0.60198 0.60791 0.62428 0.62454 0.64303 0.65704 0.66124 0.67401 0.68657 0.71660 0.71831 0.73087 0.74349 0.77120 0.79287 0.79894 0.81135 0.82882 0.83967 0.84464 0.85560 0.86352 0.88257 0.89752 0.91089 0.92631 0.93539 0.95285 0.97243 0.98152 0.98971 0.99228 1.00398 1.03409 1.05122 1.05965 1.07768 1.08552 1.09374 1.12627 1.14420 1.16465 1.17997 1.21252 1.22355 1.25240 1.31474 1.33860 1.38929 1.42823 1.47235 1.48228 1.55477 1.62516 1.66858 1.76090 1.82645 22.34023 22.40398 22.45902 22.49442 22.50764 22.53770 22.57380 22.61261 22.61835 22.70570 31.44821 31.47426 31.51890 31.54249 31.56358 41.46420 41.48589 41.51640 41.55483 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 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 H -0.239254 -0.436765 -0.447592 -0.458563 -0.175111 -0.086793 -0.053390 -0.063134 -0.610229 -0.084842 -0.051093 -0.187555 -0.139042 -0.391132 0.168880 -0.181378 -0.099257 0.167411 -0.362143 0.198147 0.261686 0.263754 0.254419 0.218336 0.261755 0.260120 0.368007 0.364785 0.359357 0.243468 0.333164 0.343985 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 O O O O N N N N N C C C C C C C C C C -0.239254 -0.068758 -0.082807 -0.099207 -0.175111 -0.086793 -0.053390 -0.063134 0.066920 0.113304 0.210594 0.076199 0.115376 0.088959 0.168880 0.078742 -0.099257 0.167411 -0.118675 0.00000 6.38244483e-01 -9.47496075e-02 -5.70397836e-01 2.17293680e+02 7.65286482e-01 1.40293496e+02 -2.82965874e+00 1.95988110e+01 1.08880806e+02 -12.3440 -3.4085 -0.0006 -0.0002 0.0003 7.4343 18.8130 40.2489 56.5523 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 18.4097 40.0129 56.5120 104.7344 113.0756 139.1327 192.6611 202.9979 219.9815 233.7418 253.4252 267.2479 282.7053 343.1883 359.5084 393.2353 409.6246 432.8622 455.7391 475.3467 503.6467 509.7888 511.6822 544.0630 562.2934 564.1917 580.4771 609.4276 622.1769 646.1052 669.9354 707.0489 722.8418 789.3656 790.8746 819.7799 837.4884 851.0029 874.5597 890.0574 928.8617 933.3331 959.4855 995.7819 1015.0823 1024.6709 1042.7489 1059.1050 1062.6717 1113.1645 1142.7033 1181.0802 1190.4130 1209.8955 1223.5345 1240.2219 1247.1546 1253.8369 1279.5576 1289.2250 1304.6519 1313.4843 1322.0358 1342.3208 1351.9112 1358.8828 1363.2428 1373.1830 1382.3280 1387.7055 1414.9224 1434.2985 1449.9060 1468.2386 1547.9134 1579.8641 1633.8088 2932.9695 2977.7542 2994.0894 3041.4642 3068.5698 3100.3649 3166.8115 3244.3524 3474.9797 3514.8142 3523.0326 3540.5202 3695.6913 6.3026 6.4621 5.8844 5.9799 6.5672 6.5312 6.4083 5.6166 5.4376 5.8754 5.7934 5.0725 4.4505 5.9347 3.9499 2.6389 4.6208 1.1119 1.1450 3.7569 4.6590 7.5635 1.2389 1.0513 4.1006 4.0315 1.1659 3.7344 6.3361 4.5228 8.2193 6.9794 5.1537 4.9947 3.5867 2.0666 4.2693 8.5823 4.5140 2.3982 1.4539 3.7495 2.4835 3.1356 3.6759 3.3029 3.5002 3.5023 2.8042 2.7900 3.0148 1.2126 1.9893 1.5284 1.5907 1.5213 1.5581 1.2188 3.5666 1.2501 2.0254 2.9337 4.3231 1.2636 1.3257 1.3729 1.7609 1.5691 1.2794 3.6804 1.7680 2.8560 1.0927 4.2570 8.2972 1.8394 2.8277 1.0820 1.0665 1.0852 1.0852 1.0875 1.0983 1.0921 1.0983 1.0647 1.0654 1.0653 1.0443 1.1056 0.0013 0.0061 0.0111 0.0386 0.0495 0.0745 0.1401 0.1364 0.1550 0.1891 0.2192 0.2135 0.2096 0.4118 0.3008 0.2404 0.4568 0.1227 0.1401 0.5002 0.6963 1.1581 0.1911 0.1834 0.7639 0.7561 0.2315 0.8172 1.4451 1.1124 2.1735 2.0557 1.5865 1.8336 1.3218 0.8183 1.7642 3.6620 2.0342 1.1194 0.7391 1.9244 1.3471 1.8319 2.2316 2.0432 2.2424 2.3146 1.8657 2.0369 2.3194 0.9966 1.6609 1.3182 1.4031 1.3787 1.4279 1.1289 3.4405 1.2242 2.0312 2.9821 4.4517 1.3414 1.4275 1.4937 1.9281 1.7432 1.4403 4.1758 2.0855 3.4617 1.3534 5.4069 11.7132 2.7050 4.4472 5.4839 5.5719 5.7319 5.9146 6.0331 6.2199 6.4531 6.8115 7.5748 7.7549 7.7906 7.7125 8.8969 0.4212 0.7303 1.8642 7.6233 2.5486 0.9072 0.0133 1.5911 4.5081 18.4184 14.2315 12.7215 7.6394 0.5712 2.7623 7.4296 1.1419 53.6996 90.6563 14.1238 4.9476 4.4404 267.3487 0.1955 1.7335 1.4483 208.8431 37.5110 9.0434 52.8679 2.4881 23.7844 0.1640 61.5347 14.7316 8.8000 31.8845 6.5164 56.4784 22.0967 9.7182 151.8681 3.9422 27.0326 130.2074 94.3789 27.9984 32.2630 14.7147 5.3212 27.9800 58.4372 41.5583 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