Gaussian 09 GINC-KIMIK2020 CBGUSER 000283021 EM64L-G09RevD.01 27-Apr-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 327.1707095999998 0 1 AuxInfo=1/0/N:22,24,19,21,14,15,16,17,12,9,11,13,10,18,23,20,1,2,3,8,4,5,6,7/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:34FFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;;s9;;s10s11;;s9;s9;s13s14;s13s15;s8s11;s11;s1s2s3s13;s18;s19;s4s5s10;s21s22;s12;s14;s15;s16;s17;s19;s21;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23217.inp" -scrdir="/scratch/" chk=000283021.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 000283021 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 18 19 19 21 21 22 22 24 20 20 20 23 34 23 8 8 18 10 14 15 12 23 12 18 19 25 16 17 20 16 26 17 27 28 29 21 22 30 24 31 24 32 33 1.4129 1.4221 1.4245 1.4036 0.9978 1.2607 1.291 1.2937 1.488 1.4934 1.4233 1.424 1.3723 1.5053 1.4833 1.4306 1.4244 1.0953 1.413 1.4154 1.5005 1.4069 1.0948 1.4064 1.0935 1.0938 1.0946 1.4134 1.4099 1.092 1.4065 1.0928 1.4145 1.0951 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 6 6 7 10 10 14 9 9 12 12 12 18 10 10 11 16 16 17 9 9 16 9 9 17 13 13 14 13 13 15 8 8 11 11 11 22 1 1 1 2 2 3 18 18 24 19 19 24 4 4 5 21 21 22 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 7 18 18 14 15 15 12 23 23 18 19 19 11 25 25 17 20 20 16 26 26 17 27 27 14 28 28 15 29 29 11 21 21 22 30 30 2 3 13 3 13 13 24 31 31 24 32 32 5 10 10 22 33 33 108.9395 123.1682 118.0654 118.7658 119.71 121.8219 118.467 120.9177 115.7086 123.048 123.5753 119.9679 116.2647 128.6168 116.0876 115.2672 120.0657 120.8857 119.0466 121.0387 119.7233 119.2109 120.6358 119.7632 119.573 119.7167 120.0362 120.238 120.0696 120.0805 119.8496 121.5451 116.0378 122.3941 121.7893 118.1047 120.0968 106.4911 106.1548 113.1713 105.1934 112.5191 112.7017 119.7003 118.4933 121.8045 120.4358 119.448 120.1136 121.5159 112.7036 125.7143 119.4152 119.9521 120.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 6 6 7 7 14 14 15 15 10 10 15 15 10 10 14 14 9 9 23 23 9 9 12 12 18 18 19 19 12 12 19 19 12 12 18 18 17 17 20 20 16 16 20 20 16 16 16 17 17 17 9 9 26 26 9 9 27 27 8 8 11 11 11 11 30 30 18 18 31 31 19 19 32 32 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 18 18 18 18 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 23 23 23 23 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 5 10 11 21 11 21 12 23 12 23 16 26 16 26 17 27 17 27 11 25 11 25 4 5 4 5 10 25 10 25 8 21 8 21 22 30 22 30 14 28 14 28 15 29 15 29 1 2 3 1 2 3 13 28 13 28 13 29 13 29 24 31 24 31 24 32 24 32 22 33 22 33 21 33 21 33 -1.3149 -178.5173 178.0658 -0.2322 -1.6578 -179.9558 37.0059 -149.3537 -143.377 30.2634 -179.3801 2.5291 0.99 -177.1008 179.5694 1.5024 -0.8089 -178.8759 -176.8145 5.232 10.0238 -167.9297 112.1437 -64.9189 -74.3659 108.5715 -131.6544 46.3131 53.5763 -128.4562 6.7608 -175.0503 -178.2919 -0.1029 175.1604 -3.7383 0.0193 -178.8795 0.0798 178.9833 179.5638 -1.5326 0.0956 179.8996 -179.398 0.406 8.9212 129.6994 -111.5509 -171.5895 -50.8113 67.9384 -0.6338 -179.535 177.4666 -1.4347 0.2786 -179.5259 178.3492 -1.4552 178.5212 -0.9987 0.239 -179.2809 -0.0725 -179.492 178.8047 -0.6148 -0.2846 179.7539 179.219 -0.7425 0.2053 -179.8335 179.6209 -0.4179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 13530 NPrTT= 71410 LenC2= 10882 LenP2D= 34696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.21D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00171 0.00303 0.00786 0.00825 0.01463 0.01493 0.01550 0.01628 0.01702 0.01798 0.01830 0.01865 0.01896 0.01913 0.01932 0.01934 0.01941 0.01944 0.01956 0.01965 0.01985 0.02009 0.02049 0.02472 0.02595 0.03314 0.05309 0.10368 0.10676 0.11222 0.15360 0.15605 0.15965 0.15995 0.15999 0.16001 0.16017 0.16033 0.16038 0.16309 0.20570 0.21002 0.21943 0.22029 0.22473 0.23078 0.23566 0.23936 0.24459 0.24664 0.24949 0.25031 0.25130 0.25225 0.25747 0.26283 0.27574 0.29712 0.32086 0.32501 0.33164 0.33575 0.34229 0.34238 0.34292 0.34318 0.34362 0.34386 0.34448 0.34506 0.34756 0.35247 0.36237 0.38873 0.39511 0.39926 0.40543 0.41110 0.41479 0.42332 0.42561 0.42879 0.42961 0.43458 0.43705 0.43844 0.44269 0.44540 0.45474 0.48309 0.49353 0.59676 0.64150 0.67728 0.69964 RFO step: Lambda=-4.21676563D-09. 1 2 0.00038208 0.00000007 0.00000006 0.00000002 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 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 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 2.67831 2.67467 2.69640 2.64948 1.88197 2.37204 2.43831 2.44791 2.80276 2.81775 2.69048 2.68764 2.60321 2.83055 2.79714 2.69258 2.69003 2.07008 2.67323 2.67159 2.83536 2.65664 2.06915 2.65819 2.06539 2.06771 2.06731 2.67122 2.66110 2.06916 2.65771 2.06536 2.67642 2.06928 2.06790 1.89864 2.15157 2.06474 2.06687 2.10099 2.11985 2.06229 2.10934 2.03929 2.13429 2.16863 2.07891 2.03303 2.21956 2.04471 2.01566 2.09499 2.09135 2.09647 2.11507 2.09162 2.07608 2.11145 2.09480 2.07694 2.08918 2.09520 2.09852 2.09309 2.09431 2.09573 2.10661 2.03841 2.13760 2.12461 2.06558 2.09272 1.86318 1.84097 1.96798 1.84339 1.97053 1.96744 2.08541 2.07056 2.12717 2.09920 2.08790 2.09606 2.11742 1.96930 2.19589 2.08651 2.09375 2.10293 0.05247 -3.12361 3.07840 -0.02767 -0.06100 3.11612 0.52809 -2.63756 -2.60166 0.51587 -3.10416 0.06899 0.02598 -3.08406 3.10410 -0.03806 -0.02591 3.11512 -2.92343 0.12702 0.24356 -2.98918 -2.58169 0.52357 0.53547 -2.64246 -2.34668 0.88475 0.87539 -2.17637 0.11565 -3.06353 -3.10449 -0.00049 3.06663 -0.04942 -0.00066 -3.11671 -0.00357 3.11239 3.10874 -0.05849 0.00358 -3.12662 -3.10863 0.04435 0.56050 2.67410 -1.52180 -2.61041 -0.49681 1.59047 -0.01156 -3.12747 3.09875 -0.01716 0.01152 -3.14147 -3.12951 0.00069 3.10922 -0.02186 0.00383 -3.12724 -0.00156 -3.13480 3.11410 -0.01914 -0.00598 3.13705 3.12475 -0.01541 0.00491 -3.13812 3.13812 -0.00492 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00012 0.00014 0.00013 0.00014 0.00016 0.00015 0.00004 0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00008 -0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00002 0.00004 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00011 -0.00008 -0.00011 -0.00008 0.00028 0.00024 0.00031 0.00028 0.00003 0.00009 -0.00001 0.00006 -0.00004 -0.00007 -0.00001 -0.00003 0.00010 0.00008 0.00013 0.00011 -0.00042 -0.00043 -0.00046 -0.00046 0.00003 0.00004 0.00001 0.00003 0.00009 0.00005 0.00010 0.00007 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00003 0.00000 0.00005 0.00006 0.00004 -0.00001 -0.00004 0.00024 0.00029 0.00027 0.00032 0.00037 0.00035 0.00005 0.00000 -0.00002 -0.00007 -0.00002 0.00000 0.00000 0.00003 -0.00006 -0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00006 -0.00004 0.00002 0.00000 0.00006 0.00004 2.67827 2.67465 2.69649 2.64944 1.88196 2.37204 2.43832 2.44787 2.80280 2.81774 2.69049 2.68765 2.60323 2.83052 2.79714 2.69258 2.69003 2.07008 2.67323 2.67160 2.83535 2.65664 2.06915 2.65819 2.06538 2.06771 2.06731 2.67120 2.66110 2.06916 2.65773 2.06536 2.67641 2.06928 2.06790 1.89868 2.15159 2.06473 2.06687 2.10096 2.11986 2.06230 2.10928 2.03931 2.13433 2.16861 2.07893 2.03303 2.21961 2.04470 2.01561 2.09501 2.09133 2.09648 2.11506 2.09160 2.07611 2.11145 2.09477 2.07697 2.08917 2.09518 2.09855 2.09308 2.09430 2.09575 2.10656 2.03843 2.13762 2.12460 2.06558 2.09272 1.86319 1.84097 1.96800 1.84338 1.97057 1.96739 2.08539 2.07057 2.12717 2.09921 2.08789 2.09606 2.11741 1.96934 2.19586 2.08651 2.09374 2.10293 0.05248 -3.12360 3.07829 -0.02775 -0.06110 3.11604 0.52837 -2.63732 -2.60134 0.51615 -3.10413 0.06908 0.02597 -3.08400 3.10406 -0.03813 -0.02591 3.11508 -2.92334 0.12710 0.24369 -2.98906 -2.58211 0.52315 0.53501 -2.64292 -2.34665 0.88479 0.87540 -2.17634 0.11574 -3.06348 -3.10438 -0.00041 3.06658 -0.04949 -0.00073 -3.11679 -0.00364 3.11237 3.10873 -0.05844 0.00365 -3.12658 -3.10864 0.04431 0.56074 2.67439 -1.52153 -2.61010 -0.49644 1.59082 -0.01152 -3.12748 3.09873 -0.01723 0.01150 -3.14147 -3.12951 0.00072 3.10916 -0.02188 0.00381 -3.12723 -0.00153 -3.13482 3.11414 -0.01914 -0.00599 3.13706 3.12469 -0.01545 0.00493 -3.13813 3.13818 -0.00488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001783 0.000382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.811439e-09 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 1 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 18 19 19 21 21 22 22 24 20 20 20 23 34 23 8 8 18 10 14 15 12 23 12 18 19 25 16 17 20 16 26 17 27 28 29 21 22 30 24 31 24 32 33 1.4173 1.4154 1.4269 1.402 0.9959 1.2552 1.2903 1.2954 1.4832 1.4911 1.4237 1.4222 1.3776 1.4979 1.4802 1.4249 1.4235 1.0954 1.4146 1.4137 1.5004 1.4058 1.0949 1.4067 1.093 1.0942 1.094 1.4135 1.4082 1.095 1.4064 1.0929 1.4163 1.095 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 6 6 7 10 10 14 9 9 12 12 12 18 10 10 11 16 16 17 9 9 16 9 9 17 13 13 14 13 13 15 8 8 11 11 11 22 1 1 1 2 2 3 18 18 24 19 19 24 4 4 5 21 21 22 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 7 18 18 14 15 15 12 23 23 18 19 19 11 25 25 17 20 20 16 26 26 17 27 27 14 28 28 15 29 29 11 21 21 22 30 30 2 3 13 3 13 13 24 31 31 24 32 32 5 10 10 22 33 33 108.7843 123.2761 118.3007 118.423 120.3777 121.4586 118.1604 120.8562 116.8427 122.286 124.2534 119.1127 116.4843 127.1711 117.1531 115.4889 120.0342 119.8254 120.1191 121.1843 119.8411 118.9504 120.9774 120.0229 118.9997 119.7011 120.046 120.2365 119.9253 119.995 120.0765 120.6996 116.7921 122.4754 121.7311 118.349 119.9038 106.7526 105.4798 112.757 105.6183 112.9031 112.7262 119.4849 118.6342 121.878 120.2753 119.6278 120.0952 121.3193 112.8326 125.815 119.5482 119.9628 120.489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 6 6 7 7 14 14 15 15 10 10 15 15 10 10 14 14 9 9 23 23 9 9 12 12 18 18 19 19 12 12 19 19 12 12 18 18 17 17 20 20 16 16 20 20 16 16 16 17 17 17 9 9 26 26 9 9 27 27 8 8 11 11 11 11 30 30 18 18 31 31 19 19 32 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 23 23 18 18 18 18 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 23 23 23 23 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 5 10 11 21 11 21 12 23 12 23 16 26 16 26 17 27 17 27 11 25 11 25 4 5 4 5 10 25 10 25 8 21 8 21 22 30 22 30 14 28 14 28 15 29 15 29 1 2 3 1 2 3 13 28 13 28 13 29 13 29 24 31 24 31 24 32 24 32 22 33 22 33 21 33 21 3.0063 -178.9697 176.3795 -1.5852 -3.4948 178.5405 30.2576 -151.1212 -149.0639 29.5574 -177.8552 3.9527 1.4883 -176.7038 177.8516 -2.1809 -1.4844 178.4831 -167.5004 7.2777 13.9548 -171.2671 -147.9198 29.9985 30.6802 -151.4016 -134.4548 50.6923 50.156 -124.6968 6.6263 -175.5274 -177.8741 -0.0278 175.7052 -2.8316 -0.0375 -178.5743 -0.2043 178.3271 178.1175 -3.3511 0.2054 -179.1421 -178.1114 2.541 32.1141 153.2148 -87.1929 -149.5655 -28.4649 91.1274 -0.6626 -179.1911 177.5453 -0.9832 0.6601 -179.9929 -179.3077 0.0393 178.1451 -1.2524 0.2196 -179.1779 -0.0894 -179.6108 178.425 -1.0964 -0.3425 179.7399 179.0348 -0.8828 0.2816 -179.8013 179.8008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.1707095999998 AuxInfo=1/0/N:22,24,19,21,14,15,16,17,12,9,11,13,10,18,23,20,1,2,3,8,4,5,6,7/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:34FFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;;s9;;s10s11;;s9;s9;s13s14;s13s15;s8s11;s11;s1s2s3s13;s18;s19;s4s5s10;s21s22;s12;s14;s15;s16;s17;s19;s21;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271432 0.000000 2.268337 2.261272 0.000000 8.191818 7.776101 8.312885 0.000000 7.903949 7.190048 7.386849 2.325857 0.000000 10.382900 10.964267 9.971191 6.774847 6.401851 0.000000 8.158339 8.693671 7.732277 5.487692 4.916682 2.273260 0.000000 9.293430 9.822671 8.976363 5.606029 5.321041 1.290994 1.293676 0.000000 5.080745 5.057788 5.052125 3.473149 3.168165 6.369859 4.247449 5.117271 0.000000 6.532051 6.515945 6.504457 2.422200 2.463954 5.433989 3.595948 4.158944 1.493353 0.000000 8.615105 8.952473 8.696191 3.379920 4.009758 3.694351 2.860521 2.547242 3.917401 2.573772 0.000000 7.157442 7.495419 7.224210 3.164090 3.472606 4.321589 2.660185 3.033220 2.493853 1.372318 1.483310 0.000000 2.432291 2.430701 2.435226 6.025250 5.493816 8.581668 6.315808 7.429297 2.841290 4.334426 6.640694 5.162801 0.000000 4.194809 4.751941 4.662532 4.475516 4.566676 6.765806 4.626030 5.538206 1.423339 2.522476 4.441927 3.003718 2.438610 0.000000 4.873542 4.286842 4.383245 4.046889 3.071744 7.237436 5.089412 6.049229 1.424040 2.549631 5.064379 3.719587 2.444648 2.446637 0.000000 2.789912 3.592574 3.474423 5.666645 5.558630 7.882199 5.675728 6.710340 2.463818 3.822060 5.830553 4.378485 1.412973 1.406923 2.828004 0.000000 3.731730 2.944200 3.087085 5.330170 4.408275 8.291362 6.059710 7.138281 2.459086 3.836591 6.316528 4.895843 1.415416 2.819517 1.406427 2.450268 0.000000 9.528514 9.972058 9.449095 4.667259 4.924692 2.385053 2.395947 1.488021 4.994518 3.751320 1.430647 2.567903 7.598665 5.472634 6.061056 6.796902 7.278757 0.000000 9.322015 9.564728 9.600778 2.996086 4.349154 4.808563 4.277785 3.813242 4.624630 3.226721 1.424439 2.517949 7.378364 5.144432 5.759024 6.547818 7.039358 2.424740 0.000000 1.412890 1.422112 1.424475 7.459153 6.871553 9.876375 7.607533 8.773599 4.341545 5.834744 8.113663 6.632199 1.500472 3.820472 3.809169 2.534669 2.513386 9.031858 8.859591 0.000000 10.889660 11.337221 10.860385 5.438744 5.909687 2.719000 3.638360 2.461388 6.321640 4.995922 2.492220 3.865195 8.976702 6.797383 7.384540 8.143929 8.639886 1.413423 2.819464 10.419318 0.000000 10.702727 10.973441 10.987656 4.080573 5.431078 4.985141 5.077874 4.287338 6.025163 4.605090 2.476409 3.822702 8.784008 6.527626 7.131305 7.929673 8.432318 2.801511 1.409855 10.263861 2.435808 0.000000 7.498512 7.067218 7.323193 1.403607 1.260736 6.076811 4.537696 4.887070 2.538969 1.505310 3.127811 2.530278 5.183364 3.792817 2.977008 4.955988 4.358708 4.284804 3.358283 6.642727 5.306656 4.580276 0.000000 11.425679 11.794654 11.566235 5.199784 6.131946 4.125122 4.828399 3.766012 6.759948 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13102 0.86124 1.03057 0.91025 1.38655 1.40305 1.12215 0.48056 0.49975 0.33981 1.13104 0.86124 1.03047 0.91456 1.30894 1.29112 1.30695 0.43553 0.43689 0.44981 1.13104 0.86124 1.03114 0.91415 1.39288 1.13080 1.38119 0.48321 0.34672 0.49159 1.13240 0.85933 0.95622 0.89523 1.22420 1.05416 1.15936 0.46783 0.28593 0.37753 1.13258 0.85910 0.97898 0.87309 1.05194 1.23060 1.07814 0.38152 0.41469 0.22238 1.13276 0.85882 0.99158 0.93190 1.12925 1.11447 1.04191 0.31751 0.31259 0.36964 1.13277 0.85880 0.99245 0.93502 0.88754 1.35574 1.04073 0.17303 0.44036 0.37309 1.15967 0.83046 0.89440 0.65384 0.94623 0.99798 0.96128 0.05674 0.16568 0.31047 1.17439 0.81385 0.75621 0.46786 0.89330 0.76883 0.92733 -0.11623 0.21204 -0.24640 1.17432 0.81390 0.75329 0.42543 0.91323 0.83461 0.85862 -0.08265 0.12035 -0.03686 1.17436 0.81383 0.75494 0.45176 0.91113 0.91628 0.76870 -0.14277 -0.14527 0.20600 1.17439 0.81387 0.75450 0.57274 0.89753 0.83082 0.86971 0.03467 0.20893 0.19171 1.17429 0.81407 0.75592 0.40009 0.86214 0.82921 0.93938 -0.10883 0.22024 -0.18645 1.17437 0.81396 0.75146 0.56481 0.92371 0.76726 0.92372 0.10525 0.23541 0.11535 1.17437 0.81397 0.75224 0.57726 0.91272 0.75151 0.95232 0.03623 0.21968 0.18346 1.17438 0.81400 0.75160 0.58021 0.91838 0.74901 0.94574 0.06557 0.22382 0.15753 1.17438 0.81399 0.75355 0.56129 0.93317 0.74992 0.92817 0.10863 0.22226 0.07209 1.17439 0.81382 0.75962 0.44377 0.93672 0.78145 0.84863 -0.11987 -0.04337 0.22250 1.17440 0.81394 0.75705 0.56534 0.93520 0.92912 0.74390 0.06884 0.13238 0.22177 1.17489 0.81368 0.81429 0.36494 0.90168 0.69600 0.68299 0.11055 0.08277 0.10526 1.17438 0.81400 0.75578 0.57497 0.91452 0.96204 0.73796 0.11028 0.10656 0.21440 1.17443 0.81409 0.75913 0.53956 0.92003 0.94588 0.73198 0.00202 0.12089 0.23165 1.17467 0.81374 0.80096 0.35357 0.72664 0.78681 0.90947 0.18410 0.09143 0.11443 1.17441 0.81413 0.75623 0.54520 0.94873 0.90902 0.74877 0.12971 -0.04908 0.23346 0.50846 0.21576 0.51518 0.23256 0.51006 0.20515 0.51129 0.22197 0.51180 0.22636 0.51009 0.19252 0.50545 0.20430 0.51406 0.24276 0.51348 0.23994 0.46971 0.14397 5.9304 5.9962 0.8633 8.4776 -140.6491 -142.7185 -133.0488 15.2211 3.8806 -2.9394 -1.8436 -3.9131 5.7567 15.2211 3.8806 -2.9394 311.9066 70.9196 -0.5288 -4.4379 70.7102 -11.1135 -22.7175 6.9930 -31.8075 -5.0186 -11194.3587 -1647.4482 -1088.7302 218.6640 91.3594 259.2176 159.2534 -131.9919 171.4245 -2184.5518 -1995.7795 -375.4570 99.1869 -97.3142 22.1549 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 0 327.1707095999998 AuxInfo=1/0/N:22,24,19,21,14,15,16,17,12,9,11,13,10,18,23,20,1,2,3,8,4,5,6,7/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:34FFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;;s9;;s10s11;;s9;s9;s13s14;s13s15;s8s11;s11;s1s2s3s13;s18;s19;s4s5s10;s21s22;s12;s14;s15;s16;s17;s19;s21;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273424 0.000000 2.263676 2.264222 0.000000 8.732870 8.347119 8.498443 0.000000 7.366741 6.801925 7.487414 2.317523 0.000000 10.724174 11.068224 10.086851 5.313780 7.288353 0.000000 8.499583 8.800153 7.833487 4.244141 5.760075 2.275304 0.000000 9.574081 9.914230 9.051795 4.297710 6.116026 1.290296 1.295381 0.000000 5.075378 5.077523 5.044039 3.704776 2.983865 6.470502 4.371992 5.211571 0.000000 6.530041 6.537412 6.481581 2.416431 2.453490 5.443226 3.617556 4.173335 1.491087 0.000000 8.613584 8.957489 8.603517 2.853586 4.233007 3.679050 2.829392 2.527405 3.898553 2.559799 0.000000 7.195884 7.513226 7.126695 2.855404 3.644732 4.307673 2.628431 3.019086 2.495596 1.377557 1.480183 0.000000 2.430051 2.430521 2.437493 6.417444 5.204425 8.764723 6.509491 7.584029 2.843999 4.334672 6.622709 5.163139 0.000000 4.223569 4.837831 4.503268 4.929876 4.234803 6.826058 4.701189 5.587614 1.423743 2.529328 4.390103 2.985002 2.438896 0.000000 4.830502 4.219538 4.532190 4.142127 3.005574 7.430095 5.304767 6.225241 1.422240 2.541575 5.077446 3.738219 2.441621 2.441533 0.000000 2.841113 3.694822 3.266690 6.159749 5.197461 7.990507 5.795779 6.798440 2.464991 3.825767 5.785267 4.363436 1.414615 1.405832 2.823532 0.000000 3.683282 2.830762 3.303683 5.546746 4.251484 8.513859 6.296390 7.332958 2.461882 3.832791 6.324082 4.910552 1.413744 2.818778 1.406656 2.449853 0.000000 9.648791 10.019362 9.435443 3.665127 5.451796 2.383106 2.388872 1.483156 5.031175 3.755360 1.424854 2.568136 7.659981 5.465425 6.155004 6.809703 7.376248 0.000000 9.146796 9.500837 9.418042 3.086103 4.151025 4.803396 4.247700 3.798955 4.516786 3.167456 1.423501 2.503512 7.248659 5.014363 5.660328 6.409164 6.927657 2.421900 0.000000 1.417303 1.415374 1.426875 7.885405 6.584384 10.067353 7.798932 8.928877 4.343855 5.834045 8.088608 6.623841 1.500407 3.811513 3.815878 2.522625 2.525612 9.088768 8.721912 0.000000 10.966098 11.368712 10.833080 4.481420 6.373543 2.735140 3.640687 2.467366 6.334285 4.986564 2.488217 3.863943 9.011562 6.765190 7.454623 8.129221 8.713209 1.413548 2.819837 10.450971 0.000000 10.516334 10.903853 10.810344 4.009361 5.287295 4.993592 5.059187 4.282248 5.921924 4.547000 2.473437 3.809832 8.654139 6.394661 7.040560 7.785969 8.326285 2.800609 1.408191 10.123631 2.438952 0.000000 7.460697 7.112571 7.415081 1.402043 1.255227 6.038281 4.533966 4.861255 2.546356 1.497863 3.087495 2.519040 5.202409 3.808784 2.983863 4.975113 4.372861 4.248600 3.272607 6.670642 5.251282 4.483275 0.000000 11.359386 11.770874 11.460244 4.629155 6.305257 4.140809 4.820809 3.766743 6.710365 5.307866 2.870920 4.348180 9.452921 7.162327 7.839306 8.557790 9.133776 2.435788 2.449470 10.918381 1.406401 1.416300 5.349892 0.000000 6.770539 7.329823 6.651770 3.893142 4.546409 4.234948 2.350090 2.992246 2.663597 2.115418 2.187798 1.095438 4.912335 2.672264 3.969980 3.946796 4.921175 2.910585 3.303951 6.284853 4.248007 4.518325 3.487513 4.902769 0.000000 4.861598 5.792423 5.313944 5.119632 4.703666 6.425921 4.464163 5.207294 2.185724 2.744413 3.957285 2.723541 3.425315 1.094950 3.438126 2.159976 3.913072 4.988656 4.539656 4.681071 6.214409 5.848131 4.128585 6.579207 2.224040 0.000000 5.781705 4.854508 5.346578 3.674514 2.524298 7.512792 5.525058 6.355602 2.184683 2.766813 5.220791 4.052737 3.425858 3.438147 1.092955 3.916350 2.159611 6.253604 5.742578 4.683659 7.486644 7.054499 2.667300 7.837405 4.500279 4.351487 0.000000 2.530657 4.035786 3.345794 7.092059 6.179978 8.468575 6.338206 7.319661 3.455095 4.701344 6.386192 5.033545 2.179078 2.173209 3.917495 1.094187 3.441197 7.352358 6.989268 2.732581 8.634343 8.316919 5.929364 9.062572 4.457481 2.486932 5.010209 0.000000 4.020022 2.509580 3.403484 6.129794 4.731305 9.323728 7.129168 8.178968 3.451294 4.711635 7.234923 5.858361 2.177570 3.912697 2.172062 3.440894 1.093972 8.262600 7.819081 2.736518 9.589605 9.200032 5.019212 10.010115 5.929816 5.006820 2.484793 4.344684 0.000000 8.584965 8.915341 9.049018 3.137997 3.544897 5.782395 4.921163 4.688225 4.132402 2.935140 2.169220 2.684456 6.762290 4.626746 5.223821 5.969067 6.444094 3.415062 1.094954 8.216242 3.914600 2.172406 2.925230 3.440475 3.523697 4.224221 5.334113 6.563850 7.320466 0.000000 11.753803 12.164433 11.490741 5.314402 7.329667 2.348643 3.921030 2.631349 7.189935 5.884697 3.460315 4.727964 9.801970 7.595851 8.278141 8.923507 9.512954 2.161792 3.912149 11.213421 1.092942 3.443768 6.176839 2.189983 4.984145 7.043298 8.295840 9.400732 10.372470 5.006940 0.000000 11.022260 11.410605 11.481700 4.621445 5.609774 6.062675 6.133239 5.377230 6.561560 5.238897 3.457878 4.671728 9.238364 7.024808 7.635531 8.385167 8.904718 3.895581 2.169487 10.693134 3.432607 1.095016 5.011832 2.181812 5.411735 6.480273 7.623200 8.898395 9.755516 2.495480 4.356302 0.000000 12.420336 12.849828 12.550621 5.553779 7.240715 4.781941 5.778370 4.637264 7.793477 6.384030 3.965203 5.442107 10.537292 8.236394 8.910457 9.629295 10.213825 3.429477 3.442665 12.001864 2.170874 2.185419 6.343825 1.094286 5.975767 7.625236 8.876809 10.110129 11.081049 4.346399 2.530244 2.520602 0.000000 9.361227 8.811700 9.154560 0.995896 2.379314 6.072178 5.177140 5.149293 4.449165 3.271964 3.705589 3.821288 7.047545 5.731356 4.687107 6.906204 6.064199 4.456560 3.672949 8.484595 5.078289 4.394005 1.963864 5.053353 4.874350 5.976496 4.048263 7.870203 6.526021 3.629480 5.885607 4.832199 5.864359 0.000000 0.4992409 0.0973535 0.0900383 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 71410 LenC2= 10893 LenP2D= 34753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.50D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1268.78484778616 -1268.83971182039 -0.054864034236 -1266.16012271014 2.679589110252 -1268.96354335831 -2.803420648171 -1268.77053203448 0.193011323828 -1269.26909357066 -0.498561536171 -1269.30306684414 -0.033973273481 -1269.32529967757 -0.022232833434 -1269.32780270338 -0.002503025808 -1269.32798864113 -0.000185937753 -1269.32801240885 -0.000023767722 -1269.32802579301 -0.000013384153 -1269.32803226294 -0.000006469929 -1269.32803956479 -0.000007301858 -1269.32820909910 -0.000169534302 -1269.32819781141 0.000011287689 -1269.32820992665 -0.000012115241 -1269.32821052088 -0.000000594228 -1269.32821075299 -0.000000232116 -1269.32821081196 -0.000000058964 -1269.32821082067 -0.000000008715 -1269.32821082174 -0.000000001066 -1269.32821082181 -0.000000000074 -1269.32821082180 0.000000000009 -1269.32821082 24 1.263608715780e+03 -6.831013895674e+03 2.371302750722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33321206e+00 2.35909065e+00 3.39628826e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000008561 0.000040866 -0.000008969 0.000009589 -0.000030169 -0.000032972 0.000013883 -0.000006882 0.000036699 -0.000735277 -0.001795532 -0.001003234 0.001624377 0.004753057 0.011359120 -0.000003398 -0.000007079 0.000023917 -0.000016426 0.000106558 -0.000000132 -0.000039674 -0.000021288 -0.000006491 -0.000163649 -0.000054737 -0.000123240 -0.000372240 0.000130704 -0.001156882 0.000107445 -0.000122125 0.000033038 0.000455941 -0.000192745 0.000316675 -0.000001415 0.000030187 0.000014043 0.000040592 0.000022228 -0.000023019 0.000047688 -0.000011617 0.000035942 0.000000032 -0.000080955 -0.000005467 0.000001809 0.000054015 0.000002328 -0.000051268 0.000082876 -0.000007564 0.000008015 0.000023458 0.000058577 -0.000018651 -0.000014448 -0.000009617 -0.000011240 0.000017077 -0.000015091 0.000053269 -0.000021596 0.000010153 -0.001097949 -0.002988445 -0.009337792 -0.000011641 0.000036777 0.000002036 -0.000004962 0.000010401 0.000007288 -0.000003902 0.000003625 0.000013449 0.000065959 0.000024547 -0.000012165 0.000000907 0.000004339 -0.000003240 0.000006437 0.000007789 -0.000005343 0.000059154 -0.000051355 0.000043562 -0.000005179 0.000005904 0.000004173 0.000004811 0.000000175 0.000006588 -0.000000809 0.000000444 0.000005160 0.000046335 0.000043949 -0.000221529 0.011359120 0.001591635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1269.33148971789 -1269.33158630920 -0.000096591309 -1269.33168555896 -0.000099249761 -1269.33168106297 0.000004495993 -1269.33168621400 -0.000005151027 -1269.33168638283 -0.000000168833 -1269.33168652799 -0.000000145157 -1269.33168657263 -0.000000044640 -1269.33168657312 -0.000000000489 -1269.33168657334 -0.000000000218 -1269.33168657340 -0.000000000060 -1269.33168657 11 1.263646026736e+03 -6.844673916671e+03 2.378142376989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.305489 -24.304962 -24.297933 -18.828859 -18.815306 -18.813366 -18.786193 -14.224769 -10.153410 -10.060242 -9.994386 -9.974232 -9.961144 -9.956967 -9.954140 -9.953368 -9.952620 -9.952084 -9.950403 -9.949925 -9.940259 -9.938507 -9.936477 -9.933348 -1.187160 -1.123257 -1.113978 -1.105737 -1.036153 -0.967242 -0.954628 -0.838486 -0.819918 -0.781342 -0.757539 -0.740954 -0.709836 -0.708362 -0.666634 -0.643150 -0.632160 -0.595215 -0.583658 -0.576626 -0.558905 -0.538815 -0.520092 -0.516221 -0.513572 -0.507427 -0.483505 -0.482391 -0.472910 -0.461856 -0.457453 -0.438654 -0.437579 -0.429899 -0.427322 -0.421754 -0.410453 -0.404078 -0.398053 -0.389254 -0.387843 -0.376814 -0.371078 -0.367923 -0.362926 -0.357748 -0.352689 -0.350983 -0.347629 -0.342745 -0.335075 -0.332349 -0.306329 -0.293131 -0.282026 -0.276248 -0.272373 -0.267325 -0.258564 -0.252190 -0.250301 -0.232914 -0.153917 -0.120091 -0.085118 -0.075101 -0.064674 -0.061706 -0.008169 0.024533 0.031059 0.039866 0.043021 0.050816 0.058503 0.077397 0.089247 0.099301 0.102248 0.106212 0.113278 0.117051 0.126520 0.135974 0.139519 0.145729 0.150700 0.153157 0.164152 0.168192 0.174118 0.185324 0.190396 0.202670 0.209436 0.223240 0.226441 0.234877 0.235723 0.245970 0.248266 0.261969 0.271273 0.279224 0.280803 0.292023 0.292910 0.297885 0.311031 0.314059 0.317911 0.324177 0.332574 0.336109 0.339718 0.341834 0.348944 0.354075 0.355631 0.364537 0.369325 0.372025 0.372796 0.385163 0.394489 0.400020 0.405544 0.411858 0.412804 0.415676 0.426312 0.434633 0.437034 0.442431 0.462306 0.469806 0.478084 0.487812 0.493313 0.508210 0.521780 0.531383 0.547536 0.555095 0.577825 0.580131 0.587724 0.591192 0.600286 0.604613 0.615557 0.622901 0.641824 0.655864 0.665403 0.668922 0.687559 0.690392 0.700701 0.729931 0.736894 0.755340 0.766454 0.772934 0.779764 0.793385 0.805405 0.806583 0.827767 0.841001 0.856333 0.861459 0.868646 0.886998 0.914836 0.916488 0.934715 0.941426 0.945833 0.952023 0.963231 0.968682 0.988775 1.012198 1.022144 1.031523 1.032061 1.049334 1.075958 1.087885 1.100458 1.107686 1.128266 1.161883 1.171912 1.185318 1.198174 1.221004 1.253486 1.272384 1.328079 1.377156 1.411174 1.450989 1.462726 1.553332 1.592919 1.725172 1.754017 1.795200 1.843944 2.175134 22.205186 22.324459 22.401914 22.461463 22.501739 22.531295 22.540308 22.549216 22.585445 22.620876 22.628618 22.668085 22.706066 22.721344 22.736476 22.760050 31.332051 41.437370 41.447323 41.536244 41.546089 52.908827 52.929098 53.058103 37.166726 37.166789 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13103 0.86124 1.03034 0.91278 1.38175 1.37291 1.15500 0.47954 0.48204 0.35982 1.13103 0.86124 1.03052 0.91217 1.30283 1.35269 1.25458 0.43217 0.47004 0.41713 1.13105 0.86124 1.03148 0.91314 1.40026 1.10022 1.40347 0.49084 0.32971 0.50316 1.13238 0.85934 0.95415 0.89779 1.11521 1.20994 1.11615 0.34024 0.43965 0.34718 1.13255 0.85912 0.97685 0.86620 1.16945 1.03549 1.16507 0.37298 0.27049 0.37553 1.13277 0.85882 0.99179 0.93203 1.09338 1.14596 1.04581 0.29912 0.32886 0.37041 1.13277 0.85879 0.99268 0.93550 0.89957 1.33686 1.04622 0.17770 0.43378 0.37437 1.15967 0.83046 0.89430 0.65389 0.94378 1.00121 0.96209 0.05136 0.17141 0.30930 1.17438 0.81384 0.75496 0.46723 0.89690 0.77149 0.92471 -0.12535 0.21523 -0.29033 1.17433 0.81389 0.75183 0.43755 0.91529 0.82466 0.86699 -0.08523 0.08962 0.02332 1.17437 0.81382 0.75778 0.44314 0.91111 0.91956 0.76404 -0.15342 -0.13618 0.17956 1.17441 0.81384 0.75650 0.57651 0.89990 0.82098 0.86759 0.02281 0.18299 0.19925 1.17429 0.81407 0.75600 0.40212 0.86283 0.82852 0.93835 -0.10022 0.21537 -0.18253 1.17437 0.81396 0.75096 0.57076 0.92720 0.76405 0.92478 0.10598 0.23692 0.11576 1.17438 0.81396 0.75359 0.57132 0.91611 0.75298 0.94372 0.04972 0.21052 0.16071 1.17438 0.81401 0.75209 0.56912 0.91915 0.75169 0.94293 0.05471 0.22469 0.14686 1.17438 0.81400 0.75249 0.57282 0.93691 0.75036 0.92634 0.11038 0.22200 0.09837 1.17438 0.81383 0.76062 0.43426 0.94531 0.77556 0.85190 -0.13466 -0.03839 0.21624 1.17440 0.81395 0.75526 0.56614 0.93463 0.91470 0.75858 0.10388 0.10168 0.22829 1.17489 0.81368 0.81421 0.36536 0.89856 0.69668 0.68524 0.10984 0.08231 0.10417 1.17438 0.81400 0.75572 0.57571 0.91852 0.95592 0.73972 0.12087 0.09863 0.21299 1.17443 0.81410 0.75956 0.53754 0.91546 0.94759 0.73455 -0.00746 0.13082 0.22682 1.17463 0.81373 0.79990 0.31206 0.77520 0.82144 0.84295 0.11987 0.14503 0.16642 1.17441 0.81413 0.75601 0.54719 0.94607 0.90868 0.75148 0.12120 -0.04138 0.23292 0.50896 0.22089 0.51577 0.23979 0.51368 0.23168 0.51172 0.22506 0.51144 0.22434 0.51389 0.22368 0.50559 0.20513 0.51375 0.24176 0.51341 0.23989 0.47174 0.14265 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 F F F O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.166454 -0.164389 -0.164561 -0.412020 -0.223725 -0.198947 -0.188251 0.022545 0.396937 0.187762 0.326228 -0.314769 0.291203 -0.384745 -0.347015 -0.349631 -0.358045 0.200952 -0.351508 0.255059 -0.366463 -0.233412 0.028775 -0.210721 0.270154 0.244438 0.254648 0.263220 0.264219 0.262435 0.289279 0.244488 0.246697 0.385615 0.00000 2.54520522e+00 1.64821212e+00 2.56000481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4693 4.1893 0.6507 7.7347 -141.6507 -150.9966 -126.0002 17.8086 4.0171 1.7038 -2.1015 -11.4475 13.5490 17.8086 4.0171 1.7038 298.2329 25.1336 -39.3252 -4.3569 82.0566 -16.1843 -4.5411 -9.1704 5.5409 -4.6700 -11366.3961 -1679.6710 -915.8765 277.7232 206.5949 264.4312 246.3474 -143.9849 144.8410 -2198.9958 -1972.7158 -436.0133 72.9752 -34.8879 43.8039 0 -1269.3316866 7.861E-9 8.4E-6 -1.5624372,-8.5109182,10.0733554,13.2402796,2.9866318,1.2667509 C01 [X(C16H10F3N1O4)] 2.5452052 1.6482121 0.2560005 @ 0.000004343 -0.000003773 -0.000016505 -0.000001713 -0.000002919 0.000001609 -0.000002190 -0.000025150 0.000001418 -0.000010135 0.000007032 -0.000005152 0.000000707 -0.000006007 -0.000002601 0.000006317 -0.000003396 0.000004311 0.000018953 0.000006282 0.000006087 -0.000032757 -0.000009214 0.000000913 0.000009093 0.000001117 0.000003712 -0.000015284 0.000010987 -0.000010365 -0.000007908 -0.000004080 0.000004533 0.000007965 -0.000003587 0.000002674 0.000001638 -0.000011121 0.000007909 -0.000002770 -0.000002665 0.000002674 -0.000006634 -0.000005363 -0.000002497 0.000001645 0.000006890 0.000000033 0.000003329 0.000002115 -0.000006328 0.000015308 0.000014909 0.000004383 0.000001279 0.000002450 -0.000003928 -0.000000151 0.000042253 0.000015606 -0.000007640 -0.000007802 0.000001392 0.000002273 -0.000002948 -0.000000784 0.000008215 -0.000012006 -0.000002213 0.000000729 0.000008985 -0.000001606 0.000003171 -0.000001739 0.000001274 0.000001146 0.000005679 -0.000001234 0.000001563 -0.000002877 0.000000712 -0.000001503 0.000002675 0.000000474 -0.000001200 -0.000003578 0.000001310 0.000000203 0.000000936 -0.000004174 0.000000489 0.000002308 0.000001739 0.000000033 0.000002030 -0.000005987 -0.000000100 0.000000929 -0.000001301 0.000001587 -0.000009352 0.000001913 327.1707095999998 AuxInfo=1/0/N:22,24,19,21,14,15,16,17,12,9,11,13,10,18,23,20,1,2,3,8,4,5,6,7/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:34FFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;;s9;;s10s11;;s9;s9;s13s14;s13s15;s8s11;s11;s1s2s3s13;s18;s19;s4s5s10;s21s22;s12;s14;s15;s16;s17;s19;s21;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000283021 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H10F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.1707095999998 0 1 AuxInfo=1/0/N:22,24,19,21,14,15,16,17,12,9,11,13,10,18,23,20,1,2,3,8,4,5,6,7/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:34FFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;;s9;;s10s11;;s9;s9;s13s14;s13s15;s8s11;s11;s1s2s3s13;s18;s19;s4s5s10;s21s22;s12;s14;s15;s16;s17;s19;s21;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25208.inp" -scrdir="/scratch/" chk=000283021-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 000283021 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000089 0.000031 0.071501 0.016600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.319534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.5538174104 260 616 260 86 86 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 34 34 34 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 0 327.1707095999998 AuxInfo=1/0/N:22,24,19,21,14,15,16,17,12,9,11,13,10,18,23,20,1,2,3,8,4,5,6,7/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:34FFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;;s9;;s10s11;;s9;s9;s13s14;s13s15;s8s11;s11;s1s2s3s13;s18;s19;s4s5s10;s21s22;s12;s14;s15;s16;s17;s19;s21;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273424 0.000000 2.263676 2.264223 0.000000 8.732870 8.347119 8.498443 0.000000 7.366741 6.801924 7.487414 2.317523 0.000000 10.724175 11.068225 10.086851 5.313780 7.288353 0.000000 8.499583 8.800153 7.833487 4.244140 5.760075 2.275305 0.000000 9.574082 9.914230 9.051795 4.297710 6.116026 1.290296 1.295381 0.000000 5.075379 5.077523 5.044039 3.704775 2.983864 6.470502 4.371992 5.211572 0.000000 6.530041 6.537412 6.481581 2.416431 2.453489 5.443226 3.617556 4.173335 1.491087 0.000000 8.613585 8.957489 8.603517 2.853586 4.233008 3.679049 2.829392 2.527405 3.898553 2.559799 0.000000 7.195885 7.513226 7.126695 2.855404 3.644732 4.307673 2.628430 3.019086 2.495595 1.377557 1.480184 0.000000 2.430052 2.430521 2.437493 6.417443 5.204425 8.764723 6.509490 7.584030 2.843999 4.334672 6.622709 5.163139 0.000000 4.223570 4.837831 4.503268 4.929876 4.234803 6.826059 4.701189 5.587615 1.423743 2.529328 4.390103 2.985002 2.438896 0.000000 4.830503 4.219538 4.532190 4.142126 3.005573 7.430096 5.304767 6.225241 1.422240 2.541575 5.077446 3.738219 2.441621 2.441533 0.000000 2.841114 3.694822 3.266690 6.159749 5.197461 7.990508 5.795779 6.798441 2.464991 3.825767 5.785267 4.363436 1.414614 1.405832 2.823532 0.000000 3.683283 2.830762 3.303683 5.546745 4.251483 8.513860 6.296390 7.332958 2.461883 3.832791 6.324082 4.910552 1.413745 2.818778 1.406656 2.449853 0.000000 9.648792 10.019362 9.435443 3.665126 5.451796 2.383106 2.388873 1.483157 5.031176 3.755361 1.424854 2.568136 7.659981 5.465426 6.155004 6.809703 7.376249 0.000000 9.146796 9.500837 9.418041 3.086102 4.151025 4.803396 4.247700 3.798955 4.516786 3.167456 1.423501 2.503512 7.248659 5.014363 5.660328 6.409164 6.927657 2.421900 0.000000 1.417303 1.415374 1.426875 7.885405 6.584383 10.067353 7.798932 8.928878 4.343855 5.834045 8.088608 6.623841 1.500407 3.811513 3.815879 2.522625 2.525613 9.088768 8.721912 0.000000 10.966098 11.368712 10.833079 4.481420 6.373544 2.735139 3.640687 2.467365 6.334285 4.986564 2.488216 3.863943 9.011562 6.765190 7.454623 8.129221 8.713209 1.413548 2.819837 10.450971 0.000000 10.516335 10.903853 10.810344 4.009362 5.287296 4.993592 5.059187 4.282248 5.921924 4.547001 2.473437 3.809832 8.654139 6.394661 7.040560 7.785969 8.326286 2.800608 1.408192 10.123631 2.438953 0.000000 7.460698 7.112571 7.415081 1.402042 1.255227 6.038281 4.533965 4.861255 2.546356 1.497863 3.087494 2.519040 5.202409 3.808785 2.983863 4.975114 4.372861 4.248599 3.272606 6.670642 5.251282 4.483275 0.000000 11.359387 11.770873 11.460244 4.629155 6.305257 4.140808 4.820809 3.766743 6.710364 5.307867 2.870919 4.348180 9.452921 7.162327 7.839306 8.557790 9.133776 2.435787 2.449470 10.918381 1.406401 1.416300 5.349891 0.000000 6.770540 7.329823 6.651769 3.893141 4.546409 4.234948 2.350089 2.992246 2.663597 2.115418 2.187798 1.095437 4.912335 2.672264 3.969980 3.946796 4.921175 2.910586 3.303951 6.284853 4.248007 4.518326 3.487512 4.902769 0.000000 4.861599 5.792423 5.313944 5.119631 4.703666 6.425921 4.464163 5.207294 2.185724 2.744413 3.957285 2.723541 3.425314 1.094949 3.438126 2.159976 3.913072 4.988657 4.539656 4.681071 6.214409 5.848131 4.128585 6.579206 2.224040 0.000000 5.781706 4.854508 5.346578 3.674514 2.524297 7.512792 5.525058 6.355602 2.184684 2.766813 5.220791 4.052737 3.425858 3.438148 1.092956 3.916351 2.159612 6.253604 5.742578 4.683659 7.486644 7.054500 2.667300 7.837405 4.500279 4.351487 0.000000 2.530657 4.035786 3.345793 7.092059 6.179977 8.468575 6.338206 7.319661 3.455095 4.701344 6.386192 5.033545 2.179078 2.173209 3.917495 1.094186 3.441197 7.352359 6.989268 2.732581 8.634342 8.316920 5.929364 9.062571 4.457481 2.486932 5.010209 0.000000 4.020023 2.509579 3.403484 6.129795 4.731305 9.323729 7.129168 8.178969 3.451295 4.711636 7.234924 5.858361 2.177570 3.912697 2.172062 3.440895 1.093972 8.262601 7.819081 2.736518 9.589605 9.200033 5.019212 10.010115 5.929816 5.006820 2.484794 4.344684 0.000000 8.584966 8.915342 9.049019 3.137997 3.544898 5.782395 4.921164 4.688225 4.132403 2.935141 2.169221 2.684457 6.762291 4.626746 5.223821 5.969068 6.444095 3.415062 1.094954 8.216243 3.914600 2.172406 2.925231 3.440475 3.523698 4.224221 5.334114 6.563850 7.320467 0.000000 11.753804 12.164433 11.490741 5.314402 7.329667 2.348643 3.921031 2.631349 7.189935 5.884697 3.460315 4.727964 9.801970 7.595852 8.278141 8.923507 9.512955 2.161792 3.912149 11.213421 1.092942 3.443767 6.176838 2.189983 4.984146 7.043298 8.295840 9.400732 10.372471 5.006940 0.000000 11.022261 11.410605 11.481700 4.621446 5.609775 6.062675 6.133239 5.377231 6.561560 5.238897 3.457879 4.671729 9.238364 7.024809 7.635532 8.385168 8.904718 3.895581 2.169488 10.693135 3.432608 1.095017 5.011833 2.181812 5.411735 6.480273 7.623200 8.898395 9.755517 2.495479 4.356302 0.000000 12.420336 12.849827 12.550621 5.553779 7.240715 4.781940 5.778369 4.637264 7.793476 6.384030 3.965202 5.442107 10.537291 8.236393 8.910456 9.629295 10.213825 3.429476 3.442665 12.001864 2.170874 2.185418 6.343825 1.094285 5.975767 7.625236 8.876808 10.110129 11.081049 4.346399 2.530243 2.520602 0.000000 9.361227 8.811700 9.154560 0.995896 2.379314 6.072178 5.177139 5.149293 4.449164 3.271963 3.705588 3.821287 7.047544 5.731356 4.687107 6.906204 6.064199 4.456559 3.672949 8.484595 5.078289 4.394005 1.963863 5.053352 4.874350 5.976495 4.048263 7.870203 6.526021 3.629481 5.885607 4.832199 5.864359 0.000000 C16H10F3NO4 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 0 327.1707095999998 AuxInfo=1/0/N:22,24,19,21,14,15,16,17,12,9,11,13,10,18,23,20,1,2,3,8,4,5,6,7/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:34FFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;;s9;;s10s11;;s9;s9;s13s14;s13s15;s8s11;s11;s1s2s3s13;s18;s19;s4s5s10;s21s22;s12;s14;s15;s16;s17;s19;s21;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4992409 0.0973535 0.0900383 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= 13530 NPrTT= 71410 LenC2= 10893 LenP2D= 34753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.50D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1268.79068291226 -1268.83986977808 -0.049186865821 -1266.24119282137 2.598676956716 -1268.99704217700 -2.755849355633 -1268.91812947116 0.078912705844 -1269.21913500979 -0.301005538633 -1269.16883185177 0.050303158021 -1269.27477475818 -0.105942906410 -1269.32908486801 -0.054310109831 -1269.33056569073 -0.001480822723 -1269.33136066421 -0.000794973475 -1269.33156800731 -0.000207343099 -1269.33162691469 -0.000058907379 -1269.33166979407 -0.000042879379 -1269.33168445063 -0.000014656568 -1269.33168965526 -0.000005204627 -1269.33167944126 0.000010214001 -1269.33169002283 -0.000010581569 -1269.33169030087 -0.000000278045 -1269.33169041412 -0.000000113245 -1269.33169044845 -0.000000034333 -1269.33169045131 -0.000000002863 -1269.33169045140 -0.000000000082 -1269.33169045142 -0.000000000023 -1269.33169045 24 1.263645945113e+03 -6.844673660951e+03 2.378142207977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539470. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.07D+03 1.63D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.01D+03 1.20D+01. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.33D+00 1.43D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 3.54D-03 7.17D-03. 94 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.17D-06 1.09D-04. 24 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.31D-11 9.20D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.28D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.70D-14 Solved reduced A of dimension 529 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.638 -12.339 179.100 15.890 4.971 138.438 677.726 -69.680 399.145 33.101 19.875 276.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3241.600S 2018-04-27T18:37:39.000+02:00 -24.30548 -24.30497 -24.29794 -18.82885 -18.81532 -18.81337 -18.78619 -14.22478 -10.15341 -10.06024 -9.99439 -9.97424 -9.96115 -9.95697 -9.95413 -9.95337 -9.95262 -9.95208 -9.95041 -9.94993 -9.94026 -9.93851 -9.93648 -9.93335 -1.18716 -1.12326 -1.11398 -1.10574 -1.03615 -0.96725 -0.95463 -0.83848 -0.81992 -0.78134 -0.75754 -0.74095 -0.70984 -0.70836 -0.66664 -0.64315 -0.63216 -0.59522 -0.58365 -0.57662 -0.55891 -0.53881 -0.52009 -0.51622 -0.51357 -0.50743 -0.48351 -0.48240 -0.47291 -0.46186 -0.45745 -0.43866 -0.43758 -0.42990 -0.42732 -0.42175 -0.41045 -0.40408 -0.39805 -0.38925 -0.38784 -0.37681 -0.37108 -0.36792 -0.36293 -0.35775 -0.35269 -0.35098 -0.34763 -0.34275 -0.33508 -0.33235 -0.30633 -0.29313 -0.28203 -0.27625 -0.27238 -0.26733 -0.25856 -0.25220 -0.25030 -0.23291 -0.15392 -0.12009 -0.08512 -0.07511 -0.06467 -0.06171 -0.00817 0.02454 0.03107 0.03986 0.04302 0.05082 0.05851 0.07739 0.08924 0.09930 0.10224 0.10621 0.11328 0.11705 0.12651 0.13597 0.13951 0.14572 0.15069 0.15315 0.16415 0.16819 0.17411 0.18532 0.19039 0.20266 0.20943 0.22327 0.22643 0.23487 0.23572 0.24596 0.24821 0.26195 0.27127 0.27922 0.28079 0.29201 0.29290 0.29789 0.31107 0.31405 0.31790 0.32417 0.33257 0.33610 0.33971 0.34183 0.34892 0.35409 0.35561 0.36455 0.36931 0.37201 0.37279 0.38516 0.39450 0.39999 0.40551 0.41184 0.41280 0.41567 0.42632 0.43462 0.43703 0.44241 0.46231 0.46981 0.47806 0.48780 0.49332 0.50820 0.52175 0.53137 0.54752 0.55507 0.57781 0.58012 0.58771 0.59120 0.60028 0.60463 0.61558 0.62288 0.64185 0.65587 0.66540 0.66891 0.68755 0.69044 0.70070 0.72993 0.73689 0.75533 0.76646 0.77293 0.77975 0.79338 0.80541 0.80658 0.82778 0.84100 0.85635 0.86142 0.86865 0.88695 0.91483 0.91649 0.93472 0.94143 0.94583 0.95200 0.96318 0.96869 0.98877 1.01217 1.02215 1.03149 1.03206 1.04932 1.07595 1.08789 1.10042 1.10767 1.12823 1.16187 1.17194 1.18529 1.19815 1.22098 1.25346 1.27238 1.32810 1.37715 1.41116 1.45099 1.46271 1.55333 1.59292 1.72517 1.75399 1.79521 1.84394 2.17512 22.20518 22.32446 22.40191 22.46146 22.50174 22.53129 22.54030 22.54921 22.58545 22.62087 22.62861 22.66808 22.70607 22.72134 22.73647 22.76005 31.33205 41.43737 41.44732 41.53624 41.54608 52.90882 52.92910 53.05810 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 F F F O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.166462 -0.164401 -0.164569 -0.412006 -0.223742 -0.198933 -0.188215 0.022519 0.396861 0.187661 0.326257 -0.314762 0.291527 -0.384639 -0.347190 -0.349724 -0.358082 0.200797 -0.351323 0.255061 -0.366529 -0.233388 0.028806 -0.210721 0.270199 0.244446 0.254667 0.263216 0.264204 0.262392 0.289288 0.244488 0.246692 0.385607 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 24 F F F O O O O N C C C C C C C C C C C C C C C C -0.166462 -0.164401 -0.164569 -0.026400 -0.223742 -0.198933 -0.188215 0.022519 0.396861 0.187661 0.326257 -0.044564 0.291527 -0.140193 -0.092523 -0.086509 -0.093878 0.200797 -0.088931 0.255061 -0.077241 0.011100 0.028806 0.035971 0.00000 2.52871987e+00 1.34904256e+00 1.02285474e+00 3.50637754e+02 -1.23391303e+01 1.79100428e+02 1.58896932e+01 4.97106842e+00 1.38438145e+02 -5.1052 -0.0008 -0.0007 -0.0004 2.6043 2.8545 11.0801 23.0469 27.0057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9526 23.0286 26.9263 33.2346 52.5315 59.2806 70.3791 84.4849 105.3326 146.4184 155.4003 160.7919 187.0012 231.4263 249.2323 285.3376 313.6089 338.6463 366.9449 381.9169 386.8625 402.2495 405.8698 429.0546 454.2476 473.7273 504.8513 516.7942 535.0845 557.9965 570.2382 600.3687 614.0824 628.9128 633.7291 653.0909 665.2400 686.7047 727.4630 735.3274 748.9005 768.3513 782.5230 789.1107 830.0374 841.5624 847.6308 873.1933 897.9102 939.6827 966.5150 977.7592 982.6828 983.3641 994.6108 1004.2182 1023.2768 1031.2713 1038.3854 1060.9811 1072.2695 1138.2501 1142.9338 1173.8283 1202.2214 1208.2724 1210.6859 1250.7445 1272.8836 1284.5673 1289.0078 1319.3417 1348.6686 1363.8669 1376.8348 1386.1443 1415.0573 1432.9741 1467.5729 1509.4262 1567.3508 1574.9116 1593.6169 1608.5882 1624.1852 1626.7029 3137.8051 3141.9844 3144.2583 3156.3499 3160.6269 3169.2652 3170.3171 3181.3411 3187.9939 3511.6034 15.9906 8.7709 7.9495 8.5084 5.8897 9.6722 6.7560 7.7776 7.7241 5.1824 8.8534 10.1156 8.5233 6.1565 8.7848 7.3809 8.5701 8.6701 8.9911 7.4744 6.1268 3.7994 4.0761 3.8737 5.9649 3.7708 4.9821 9.0250 4.9262 4.1173 5.2770 3.3072 1.5576 8.3464 5.7888 6.6548 5.9678 4.4570 5.3091 5.4233 4.2368 6.6798 3.2025 1.9158 1.9298 1.6952 1.8801 1.6058 1.4546 4.7069 1.6076 1.3995 4.0674 1.5089 7.1583 1.3397 8.9818 2.9806 2.7598 3.1954 2.2831 1.9684 1.4368 1.1473 3.6148 1.2434 2.3109 1.8348 2.4006 2.6043 2.2050 1.2859 3.9832 4.7121 5.0415 4.1499 3.3681 2.5865 2.5906 2.6185 6.6184 6.7758 7.4054 7.1471 6.4138 8.7414 1.0881 1.0869 1.0882 1.0917 1.0889 1.0962 1.0963 1.0970 1.0973 1.0641 0.0011 0.0027 0.0034 0.0055 0.0096 0.0200 0.0197 0.0327 0.0505 0.0655 0.1260 0.1541 0.1756 0.1943 0.3215 0.3541 0.4966 0.5858 0.7133 0.6423 0.5403 0.3622 0.3956 0.4202 0.7252 0.4986 0.7482 1.4201 0.8310 0.7553 1.0110 0.7023 0.3461 1.9450 1.3698 1.6724 1.5560 1.2383 1.6554 1.7277 1.4000 2.3234 1.1554 0.7029 0.7833 0.7074 0.7959 0.7214 0.6910 2.4487 0.8848 0.7883 2.3142 0.8597 4.1722 0.7960 5.5412 1.8677 1.7532 2.1193 1.5466 1.5026 1.1058 0.9314 3.0783 1.0695 1.9957 1.6911 2.2916 2.5319 2.1586 1.3187 4.2687 5.1642 5.6308 4.6979 3.9736 3.1293 3.2873 3.5150 9.5793 9.9019 11.0806 10.8961 9.9687 13.6286 6.3119 6.3219 6.3384 6.4081 6.4088 6.4873 6.4924 6.5417 6.5704 7.7311 0.1337 1.7725 1.4857 0.0502 0.3107 1.2621 1.4873 1.7387 1.4030 0.5978 0.9155 0.4324 2.0214 0.5321 10.0661 3.1946 1.4319 3.2154 4.8952 1.1990 15.9210 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