Gaussian 09 GINC-KIMIK2028 CBGUSER 000272058 EM64L-G09RevD.01 15-Mar-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,15,11,14,10,12,16,5,7,6,8,4,9,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s2s3s8;s7;s10s12;s3;s11;s14s17;s16;s19;s10;s11;s12;s14;s15;s16;s16;s3;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26763.inp" -scrdir="/scratch/" chk=000272058.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 000272058 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 16 16 14 12 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 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 14 14 15 16 16 16 17 17 18 19 19 19 20 20 20 9 13 13 16 28 5 6 8 7 11 9 10 9 14 12 13 15 21 17 22 15 23 18 24 25 19 26 27 18 29 30 20 31 32 33 34 35 1.2027 1.2179 1.3963 1.4826 1.0149 1.4817 1.4309 1.3844 1.4311 1.3818 1.5054 1.3794 1.5048 1.3789 1.4158 1.4996 1.4126 1.0917 1.4134 1.0943 1.389 1.0928 1.413 1.0909 1.0899 1.5377 1.1118 1.1183 1.3901 1.0909 1.0896 1.5244 1.1136 1.1086 1.0959 1.0969 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 13 16 5 5 6 4 4 7 4 4 9 5 5 9 4 4 12 1 1 6 6 6 15 5 5 17 8 8 15 2 2 3 7 7 18 10 10 12 3 3 3 19 19 26 11 11 18 14 14 17 16 16 16 20 20 31 19 19 19 33 33 34 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 28 28 6 8 8 7 11 11 9 10 10 9 14 14 12 13 13 6 7 7 15 21 21 17 22 22 15 23 23 3 8 8 18 24 24 12 25 25 19 26 27 26 27 27 18 29 29 17 30 30 20 31 32 31 32 32 33 34 35 34 35 35 120.4942 121.0286 116.5027 108.3583 132.0534 119.588 108.2364 131.583 120.1774 109.4015 121.5892 129.0087 109.4859 121.3831 129.1285 118.8834 122.3638 118.7244 127.5973 127.8887 104.5136 118.3295 120.9129 120.7574 118.3435 122.1195 119.536 120.9727 118.8129 120.2134 121.9217 124.1613 113.8605 118.1836 121.0212 120.795 120.6274 119.2901 120.0818 111.987 108.3977 108.632 110.976 109.6482 107.0459 121.2981 118.7915 119.9101 120.6134 119.1928 120.1933 113.0408 109.3924 108.8096 109.9027 109.8611 105.5561 111.9221 111.1057 111.802 107.0843 107.5478 107.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 28 28 13 13 13 28 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 14 14 5 5 9 9 4 4 13 13 4 4 12 12 6 6 21 21 5 5 22 22 8 8 23 23 7 7 24 24 3 3 3 26 26 26 27 27 27 11 11 29 29 16 16 16 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 2 8 2 8 19 26 27 19 26 27 7 11 7 11 9 10 9 10 12 13 12 13 9 14 9 14 17 22 17 22 1 7 1 7 15 21 15 21 1 6 1 6 18 24 18 24 15 23 15 23 2 3 2 3 12 25 12 25 18 29 18 29 10 25 10 25 17 30 17 30 20 31 32 20 31 32 20 31 32 14 30 14 30 33 34 35 33 34 35 33 34 35 -9.3852 173.2414 -172.841 9.7856 -94.4119 142.8264 26.8402 69.7653 -52.9963 -168.9826 -0.5904 178.7395 179.5931 -1.077 0.6939 -179.0659 -179.4628 0.7774 178.5981 0.563 -1.2017 -179.2367 0.2544 179.7257 -179.1658 0.3055 -179.5479 0.0808 -0.2842 179.3446 179.2468 -0.5253 -1.0165 179.2114 -0.0536 179.7903 -179.762 0.0819 -179.6156 0.1556 0.9663 -179.2625 -0.0687 -179.904 179.2887 -0.5465 0.9539 -178.6634 179.0613 -0.556 101.1343 -81.5601 -76.9038 100.4019 -0.2125 179.4705 179.9433 -0.3737 0.0405 179.8223 -179.5981 0.1837 -0.2363 -179.9168 179.3756 -0.3049 -0.1776 -179.9064 179.6581 -0.0707 -73.6721 49.1409 163.9913 47.6144 170.4274 -74.7222 165.6637 -71.5233 43.3271 0.1957 179.9218 -179.5837 0.1424 64.2692 -176.0753 -56.4627 -58.2597 61.3958 -178.9916 -173.9838 -54.3283 65.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10254 LenP2D= 33554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00302 0.00429 0.00640 0.00899 0.00924 0.01467 0.01612 0.01683 0.01750 0.01819 0.01876 0.02006 0.02009 0.02064 0.02079 0.02090 0.02098 0.02132 0.02150 0.02185 0.02198 0.02229 0.02836 0.03525 0.04066 0.04267 0.04770 0.05142 0.05459 0.05586 0.05840 0.08531 0.09564 0.12398 0.12861 0.15464 0.15853 0.15963 0.15990 0.15998 0.16000 0.16002 0.16012 0.16026 0.16030 0.16142 0.21177 0.21906 0.21974 0.22093 0.22297 0.22595 0.23036 0.23690 0.24309 0.24728 0.24913 0.24963 0.25027 0.25289 0.28899 0.29318 0.30045 0.30968 0.31710 0.32035 0.32294 0.32446 0.32754 0.33149 0.34034 0.34062 0.34180 0.34323 0.34380 0.34486 0.34626 0.34710 0.34720 0.34840 0.34900 0.36317 0.37469 0.39275 0.41045 0.41219 0.42661 0.43962 0.44687 0.45298 0.45951 0.46234 0.47470 0.48326 0.49156 0.52368 0.79470 1.00030 RFO step: Lambda=-6.73835761D-08. 1 2 3 0.00178935 0.00000172 0.00000000 0.00000090 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.38557 2.40169 2.62114 2.78774 1.93144 2.83594 2.70704 2.67448 2.70195 2.66201 2.83842 2.64654 2.83466 2.65060 2.69881 2.86153 2.67987 2.06898 2.68535 2.06510 2.66384 2.06920 2.67945 2.06928 2.06859 2.92180 2.09627 2.08561 2.67406 2.07092 2.06936 2.91960 2.09283 2.09343 2.09068 2.08794 2.09126 2.13773 2.06759 2.07281 1.87789 2.32924 2.07534 1.89095 2.31261 2.07839 1.91158 2.14214 2.22940 1.90698 2.13391 2.24157 2.06153 2.20641 2.01523 2.22122 2.22615 1.83580 2.06219 2.09415 2.12671 2.07497 2.11634 2.09173 2.13034 2.05247 2.10037 2.14207 2.11914 2.01943 2.06591 2.09447 2.12272 2.09280 2.10091 2.08947 1.98352 1.90454 1.84906 1.90952 1.93228 1.88160 2.11963 2.07890 2.08464 2.09310 2.09815 2.09185 1.98729 1.90554 1.87456 1.92526 1.90780 1.85835 1.95328 1.93736 1.93710 1.86987 1.88537 1.87758 0.01417 -3.05171 3.04651 -0.01936 -2.15360 1.99340 -0.02819 1.09756 -1.03863 -3.06022 -0.04753 3.03871 3.13643 -0.06052 0.05416 -3.07574 -3.12256 0.03072 3.02892 -0.10589 -0.06654 3.08184 0.02215 3.12596 -3.07275 0.03106 -3.10662 0.01723 -0.02516 3.09869 3.10541 -0.04039 -0.04861 3.08877 0.01816 -3.14137 -3.10951 0.01415 -3.13568 0.01014 0.04670 -3.09066 -0.01175 -3.14023 3.08429 -0.04418 0.05715 -3.08316 -3.09050 0.05238 2.33893 -0.87729 -0.79603 2.27093 -0.02907 3.11496 3.13081 -0.00835 0.00140 3.13760 -3.12271 0.01350 -0.00857 3.13060 3.13170 -0.01231 -0.01266 -3.13989 3.11559 -0.01163 -1.10870 1.05131 3.05966 1.02473 -3.09844 -1.09009 3.09602 -1.02716 0.98119 0.01802 -3.13789 -3.11817 0.00910 1.11959 -3.07537 -0.98817 -1.02971 1.05851 -3.13748 -3.06739 -0.97917 1.10803 0.00010 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00006 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00017 -0.00011 0.00002 -0.00007 0.00006 -0.00004 0.00001 0.00003 -0.00008 0.00010 0.00003 -0.00015 0.00009 0.00003 -0.00004 0.00002 0.00005 -0.00008 0.00001 0.00005 0.00078 0.00058 -0.00003 -0.00023 -0.00241 -0.00227 -0.00217 -0.00159 -0.00145 -0.00135 0.00037 0.00045 0.00024 0.00032 -0.00035 -0.00009 -0.00024 0.00002 0.00015 -0.00014 0.00001 -0.00029 -0.00025 -0.00009 -0.00032 -0.00017 0.00011 0.00007 0.00020 0.00016 0.00050 0.00020 0.00022 -0.00008 -0.00001 -0.00009 0.00030 0.00022 -0.00027 0.00004 -0.00044 -0.00013 0.00005 -0.00004 0.00024 0.00015 -0.00005 -0.00004 0.00021 0.00022 -0.00039 -0.00020 -0.00068 -0.00049 -0.00003 -0.00002 0.00005 0.00006 -0.00012 -0.00009 -0.00008 -0.00005 0.00006 0.00005 0.00005 0.00004 0.00003 0.00006 0.00012 0.00015 0.00110 0.00093 0.00102 0.00098 0.00081 0.00091 0.00091 0.00074 0.00083 0.00001 -0.00002 -0.00003 -0.00006 -0.00025 -0.00037 -0.00026 -0.00021 -0.00033 -0.00023 -0.00021 -0.00033 -0.00022 2.38569 2.40170 2.62120 2.78773 1.93148 2.83594 2.70692 2.67462 2.70191 2.66206 2.83852 2.64662 2.83470 2.65063 2.69874 2.86164 2.67985 2.06898 2.68537 2.06512 2.66398 2.06922 2.67949 2.06929 2.06859 2.92171 2.09632 2.08559 2.67410 2.07093 2.06936 2.91968 2.09281 2.09342 2.09076 2.08795 2.09127 2.13792 2.06739 2.07275 1.87794 2.32930 2.07524 1.89095 2.31268 2.07834 1.91158 2.14228 2.22925 1.90699 2.13397 2.24150 2.06155 2.20644 2.01517 2.22120 2.22621 1.83576 2.06215 2.09407 2.12681 2.07500 2.11628 2.09177 2.13040 2.05249 2.10030 2.14209 2.11938 2.01918 2.06591 2.09442 2.12278 2.09272 2.10101 2.08945 1.98345 1.90452 1.84915 1.90946 1.93245 1.88149 2.11965 2.07882 2.08470 2.09306 2.09816 2.09188 1.98721 1.90564 1.87459 1.92511 1.90788 1.85838 1.95324 1.93738 1.93716 1.86979 1.88537 1.87763 0.01495 -3.05113 3.04648 -0.01960 -2.15600 1.99114 -0.03036 1.09597 -1.04007 -3.06157 -0.04716 3.03916 3.13667 -0.06020 0.05381 -3.07583 -3.12280 0.03075 3.02906 -0.10603 -0.06654 3.08155 0.02191 3.12587 -3.07307 0.03089 -3.10651 0.01730 -0.02496 3.09885 3.10591 -0.04019 -0.04839 3.08869 0.01814 -3.14147 -3.10921 0.01437 -3.13595 0.01017 0.04626 -3.09080 -0.01171 -3.14027 3.08453 -0.04403 0.05710 -3.08319 -3.09028 0.05261 2.33854 -0.87750 -0.79670 2.27044 -0.02910 3.11493 3.13086 -0.00828 0.00127 3.13751 -3.12279 0.01345 -0.00851 3.13066 3.13175 -0.01227 -0.01263 -3.13982 3.11571 -0.01149 -1.10761 1.05224 3.06068 1.02571 -3.09763 -1.08919 3.09692 -1.02642 0.98202 0.01802 -3.13792 -3.11820 0.00905 1.11934 -3.07575 -0.98844 -1.02992 1.05817 -3.13770 -3.06759 -0.97950 1.10781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.008975 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.440072e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 14 14 15 16 16 16 17 17 18 19 19 19 20 20 20 9 13 13 16 28 5 6 8 7 11 9 10 9 14 12 13 15 21 17 22 15 23 18 24 25 19 26 27 18 29 30 20 31 32 33 34 35 1.2624 1.2709 1.387 1.4752 1.0221 1.5007 1.4325 1.4153 1.4298 1.4087 1.502 1.4005 1.5 1.4026 1.4281 1.5143 1.4181 1.0949 1.421 1.0928 1.4096 1.095 1.4179 1.095 1.0947 1.5461 1.1093 1.1037 1.4151 1.0959 1.0951 1.545 1.1075 1.1078 1.1063 1.1049 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 13 16 5 5 6 4 4 7 4 4 9 5 5 9 4 4 12 1 1 6 6 6 15 5 5 17 8 8 15 2 2 3 7 7 18 10 10 12 3 3 3 19 19 26 11 11 18 14 14 17 16 16 16 20 20 31 19 19 19 33 33 34 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 28 28 6 8 8 7 11 11 9 10 10 9 14 14 12 13 13 6 7 7 15 21 21 17 22 22 15 23 23 3 8 8 18 24 24 12 25 25 19 26 27 26 27 27 18 29 29 17 30 30 20 31 32 31 32 32 33 34 35 34 35 35 122.4829 118.4643 118.7634 107.5953 133.4556 118.9084 108.3437 132.503 119.083 109.5253 122.7358 127.735 109.2619 122.2638 128.4326 118.1171 126.418 115.4639 127.2665 127.5493 105.1838 118.1546 119.9858 121.8513 118.8872 121.2575 119.8475 122.0596 117.5978 120.3425 122.7316 121.4179 115.7045 118.368 120.0045 121.6231 119.9084 120.3735 119.7179 113.6474 109.1223 105.9433 109.4074 110.7113 107.8077 121.4459 119.1121 119.4413 119.9256 120.2149 119.8543 113.8635 109.1795 107.4046 110.3092 109.3088 106.4758 111.9148 111.0028 110.9879 107.1359 108.0235 107.5777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 28 28 13 13 13 28 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 14 14 5 5 9 9 4 4 13 13 4 4 12 12 6 6 21 21 5 5 22 22 8 8 23 23 7 7 24 24 3 3 3 26 26 26 27 27 27 11 11 29 29 16 16 16 31 31 31 32 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 2 8 2 8 19 26 27 19 26 27 7 11 7 11 9 10 9 10 12 13 12 13 9 14 9 14 17 22 17 22 1 7 1 7 15 21 15 21 1 6 1 6 18 24 18 24 15 23 15 23 2 3 2 3 12 25 12 25 18 29 18 29 10 25 10 25 17 30 17 30 20 31 32 20 31 32 20 31 32 14 30 14 30 33 34 35 33 34 35 33 34 0.8118 -174.85 174.5524 -1.1095 -123.392 114.2136 -1.6151 62.8854 -59.509 -175.3377 -2.7234 174.1052 179.7039 -3.4675 3.1032 -176.2271 -178.9094 1.7603 173.5441 -6.067 -3.8126 176.5763 1.2694 179.1043 -176.0556 1.7794 -177.9965 0.987 -1.4414 177.5421 177.9272 -2.3142 -2.7851 176.9736 1.0403 -179.9875 -178.1617 0.8106 -179.6615 0.5808 2.6757 -177.082 -0.6735 -179.922 176.7171 -2.5314 3.2742 -176.652 -177.0724 3.0014 134.011 -50.2651 -45.6091 130.1148 -1.6658 178.4738 179.3821 -0.4782 0.0801 179.7714 -178.918 0.7733 -0.4909 179.3703 179.4333 -0.7054 -0.7256 -179.9022 178.5101 -0.6665 -63.5241 60.2356 175.3053 58.7128 -177.5276 -62.4578 177.3886 -58.8517 56.218 1.0324 -179.7881 -178.658 0.5216 64.148 -176.206 -56.6182 -58.998 60.6481 -179.7641 -175.7483 -56.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,11,14,10,12,16,5,7,6,8,4,9,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s2s3s8;s7;s10s12;s3;s11;s14s17;s16;s19;s10;s11;s12;s14;s15;s16;s16;s3;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.857361 0.000000 6.635474 2.287275 0.000000 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5.487544 2.201930 7.686264 6.849998 6.681854 8.601674 8.682918 0.000000 5.788178 3.690583 2.551544 2.994648 2.185436 4.307558 3.449511 3.296516 4.572830 5.474802 1.092803 4.714000 2.900886 3.956263 5.631675 3.279285 2.181577 3.457002 3.074249 3.326035 6.437639 0.000000 6.308411 2.655778 3.758664 3.419164 4.817107 3.876814 5.774140 2.165055 5.363718 3.443189 5.555948 1.094973 2.617404 7.135482 2.178427 4.789808 6.961118 7.648464 6.149824 6.872676 4.365621 5.270654 0.000000 2.958433 7.846678 6.749061 4.540495 3.466549 4.278307 2.168540 5.941517 2.891915 5.495242 3.958590 6.864148 6.812831 1.095017 6.692567 7.912620 3.455264 2.199476 7.773488 7.225583 5.681685 5.050948 7.914225 0.000000 5.272624 4.993945 5.676101 3.939087 5.405162 3.417278 5.788699 3.466406 4.776761 2.186134 6.573929 2.171464 4.658938 7.172548 1.094651 6.946825 7.823111 8.088952 8.190145 8.622855 2.549445 6.685225 2.505477 7.653043 0.000000 8.496126 3.568130 2.116350 5.182040 5.416534 6.441955 6.713731 4.403392 7.309095 7.012687 5.024266 5.216102 3.185585 7.524971 6.470121 1.109297 6.059543 7.227586 2.181957 2.829502 8.049459 4.219514 5.081267 8.541835 7.197926 0.000000 8.521834 2.357523 2.070931 4.961102 5.233788 6.322024 6.650785 4.025743 7.274918 6.879125 4.744095 4.851009 2.525824 7.499290 6.232944 1.103658 5.866589 7.150886 2.194452 3.540833 7.969473 3.751741 4.606198 8.568707 6.958607 1.788137 0.000000 5.994188 3.228549 1.022075 2.860237 3.010471 4.092249 4.230756 2.573572 4.810863 4.900873 2.961922 3.734402 2.078436 5.135529 4.748902 2.161469 4.141129 5.087144 2.888872 2.947961 5.904944 2.561046 4.133005 6.116420 5.687830 2.525693 2.996326 0.000000 6.319941 6.160158 4.867866 4.819254 3.426577 5.773080 3.886116 5.572032 5.368559 7.132806 2.176137 6.973223 5.390689 3.441963 7.650020 5.322117 1.095882 2.174350 4.488699 4.121537 7.904400 2.498128 7.662566 4.360186 8.739419 6.152096 5.909459 4.606161 0.000000 5.289940 7.872016 6.568650 5.408071 3.934800 5.790079 3.420522 6.590741 4.782565 7.170142 3.460151 7.832617 6.935779 2.184575 8.090672 7.352108 2.178132 1.095057 6.732961 6.101074 7.642900 4.351657 8.740763 2.543197 9.153751 8.074164 8.025744 6.048303 2.498849 0.000000 8.180311 3.923025 2.788429 5.063192 4.582578 6.478208 5.872760 4.784999 6.948115 7.459462 3.499270 6.051616 3.616248 6.283274 7.265648 2.177656 4.128241 5.524290 1.107480 2.191178 8.504113 2.484883 6.213851 7.368135 8.207734 3.093144 2.516777 3.225827 3.810224 6.189179 0.000000 9.527587 4.651567 3.447892 6.314189 6.024544 7.715005 7.318427 5.814750 8.301261 8.566828 5.070370 6.917580 4.480083 7.772799 8.206524 2.154636 5.691901 7.038399 1.107797 2.178547 9.626601 4.105058 6.884056 8.838674 9.056667 2.496853 2.472371 3.892581 5.335486 7.662129 1.774719 0.000000 7.091879 5.052477 2.882705 4.608210 3.921584 5.799902 4.898779 4.762050 5.986081 6.897112 3.083636 6.068813 4.129996 5.179882 7.010441 2.908807 3.487568 4.550051 2.210630 1.106341 7.819404 2.706607 6.502890 6.156688 8.010235 3.259280 3.916423 2.422769 3.447450 5.188783 2.553512 3.112672 0.000000 8.756815 6.046390 4.139810 6.247564 5.484419 7.501462 6.455066 6.287211 7.654770 8.606145 4.391931 7.591803 5.389809 6.532140 8.642346 3.544124 4.479902 5.619063 2.198052 1.104892 9.553676 3.839443 7.894926 7.492596 9.624659 3.821701 4.373730 3.977318 3.995979 6.020786 2.549484 2.505545 1.779075 0.000000 8.588366 5.585065 3.469741 5.917996 5.521076 7.116541 6.551602 5.744849 7.490166 8.033314 4.792218 6.872700 4.851408 6.917163 7.923358 2.836897 5.266723 6.323608 2.199188 1.106647 8.980085 4.238720 7.080326 7.864186 8.815450 2.625256 3.838656 3.204375 5.118434 6.911316 3.114753 2.553706 1.790612 1.784370 0.000000 0.4311402 0.2995717 0.1891101 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= 224 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10204 LenP2D= 33179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.543731297111 -860.647927106463 -0.104195809351 -860.721249530572 -0.073322424109 -860.169488640935 0.551760889637 -860.853809557833 -0.684320916897 -860.889566816971 -0.035757259139 -860.896366255348 -0.006799438377 -860.897023846858 -0.000657591509 -860.897059766170 -0.000035919313 -860.897062481082 -0.000002714912 -860.897057144938 0.000005336144 -860.897057157867 -0.000000012928 -860.897057332393 -0.000000174527 -860.897057401544 -0.000000069151 -860.897057423434 -0.000000021890 -860.897057424909 -0.000000001475 -860.897057424905 0.000000000004 -860.897057424939 -0.000000000034 -860.897057424941 -0.000000000002 -860.897057425 19 8.575573025621e+02 -4.942310492043e+03 1.755072964448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25750153e+00 -5.12656567e-01 1.08326732e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 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 1 1 1 1 1 -0.086000169 -0.000333341 0.018907586 0.024944293 0.005864929 -0.066854985 0.009467357 -0.004797119 -0.006803932 -0.016015638 -0.006775180 0.003894152 -0.014157549 0.010141862 0.004081310 0.006342834 -0.012226582 -0.002783426 0.007190134 0.013735246 -0.000611870 0.010014545 0.006358990 -0.001381122 0.080185664 -0.000077715 -0.017416890 -0.008175001 0.011037550 0.002740998 0.013839577 -0.006335194 -0.004295908 0.011678449 0.001730291 -0.003090982 -0.014185599 -0.005288200 0.064306309 -0.007193042 -0.012268114 0.000743119 -0.011301889 0.010559987 0.002626401 0.004317136 0.009447477 -0.005866580 0.014818756 -0.000612622 -0.003400899 -0.012694892 -0.010377878 0.002111903 0.004941208 -0.003365730 -0.008190075 -0.001102074 -0.005360644 0.002836063 -0.002457573 -0.000094638 0.000518827 -0.004969625 0.000267416 -0.000794443 0.001262490 0.001181354 -0.000158946 -0.003006860 -0.000183180 0.000568840 0.000106373 0.003637383 0.000285879 -0.001475219 -0.002346057 -0.001692058 -0.007658395 -0.001173017 0.007177905 -0.006115576 0.002930717 0.004376946 0.001968141 -0.002870983 -0.000708886 0.000016748 -0.004098122 -0.000337740 0.007206268 0.002310782 0.002378916 0.000331086 0.000847542 0.001148985 -0.006693130 0.001508463 0.002212747 -0.000470868 -0.005523252 -0.000101816 0.005042039 0.002547578 0.003573672 0.086000169 0.016228595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.915066241347 -860.915159014576 -0.000092773229 -860.915158043117 0.000000971459 -860.915176171351 -0.000018128233 -860.915175627951 0.000000543399 -860.915176429561 -0.000000801610 -860.915176508713 -0.000000079152 -860.915176527132 -0.000000018419 -860.915176527663 -0.000000000531 -860.915176527811 -0.000000000148 -860.915176527834 -0.000000000023 -860.915176527854 -0.000000000020 -860.915176528 12 8.566278997428e+02 -4.895006026888e+03 1.731939315644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 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0.195926 0.178919 -0.328427 -0.426057 -0.366491 -0.359182 0.096225 -0.424859 -0.229088 -0.351687 -0.233847 -0.235297 -0.348190 -0.694594 0.284288 0.277052 0.268349 0.282699 0.241515 0.211389 0.262961 0.324870 0.233237 0.238467 0.206491 0.211141 0.222406 0.226980 0.214382 0.00000 1.16991691e+00 -9.44208703e-01 8.69324535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9736 -2.3999 2.2096 4.4141 -123.8346 -101.0767 -123.1000 -8.7200 10.0574 5.9580 -7.8309 14.9271 -7.0962 -8.7200 10.0574 5.9580 56.6209 -13.1525 -9.1327 -56.0832 -29.0512 3.6886 -15.6427 -11.5667 -1.4285 14.9873 -4413.1187 -2613.5751 -398.8631 32.1081 113.2561 49.1086 123.0453 7.5003 99.8280 -1144.2301 -806.7964 -634.2937 65.5029 1.3081 8.5611 0 -860.9151765 5.516E-9 2.324E-5 -5.8220536,11.0979313,-5.2758777,-6.4831329,7.4774104,4.4296461 C01 [X(C17H15N1O2)] 1.1699169 -0.9442087 0.8693245 @ -0.000104993 0.000010245 0.000009891 0.000021326 -0.000012882 -0.000019827 0.000038089 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-0.000005103 -0.000000861 -0.000002192 0.000003271 -0.000006002 0.000010186 -0.000001621 0.000000729 -0.000000655 -0.000020938 0.000000079 0.000003385 -0.000007852 -0.000008154 -0.000002693 -0.000002029 -0.000000164 0.000003822 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,11,14,10,12,16,5,7,6,8,4,9,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s2s3s8;s7;s10s12;s3;s11;s14s17;s16;s19;s10;s11;s12;s14;s15;s16;s16;s3;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272058 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,15,11,14,10,12,16,5,7,6,8,4,9,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s2s3s8;s7;s10s12;s3;s11;s14s17;s16;s19;s10;s11;s12;s14;s15;s16;s16;s3;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27684.inp" -scrdir="/scratch/" chk=000272058-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 000272058 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 16 16 14 12 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 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000115 0.000036 0.030640 0.007931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.236429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.5236460255 230 540 230 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,11,14,10,12,16,5,7,6,8,4,9,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s2s3s8;s7;s10s12;s3;s11;s14s17;s16;s19;s10;s11;s12;s14;s15;s16;s16;s3;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.212364 0.000000 6.571231 2.333553 0.000000 3.616542 3.645806 3.126923 0.000000 3.610938 4.402252 3.423774 1.500716 0.000000 2.479120 4.828653 4.466013 1.432507 2.367265 0.000000 2.480297 5.747917 4.780873 2.376362 1.429808 2.384627 0.000000 4.881878 2.431994 2.457406 1.415275 2.678954 2.452592 3.773104 0.000000 1.262391 6.017349 5.343836 2.397172 2.389462 1.502027 1.500038 3.728755 0.000000 3.125664 5.129743 5.164538 2.486610 3.712864 1.400490 3.754794 2.874888 2.606200 0.000000 4.873670 4.429305 3.243787 2.663287 1.408675 3.753716 2.446786 3.426461 3.715895 5.057791 0.000000 5.218827 2.944614 3.571202 2.438795 3.903577 2.782079 4.745865 1.428151 4.271141 2.447793 4.813149 0.000000 6.227425 1.270917 1.387049 2.615447 3.351138 3.892103 4.699578 1.514257 5.010143 4.382468 3.497425 2.488406 0.000000 3.143169 6.852417 5.723999 3.720415 2.480500 3.759896 1.402635 5.076864 2.614034 5.096537 2.863884 6.126938 5.824126 0.000000 4.524171 4.328173 4.789862 2.844735 4.312932 2.417998 4.753311 2.482723 3.857045 1.418124 5.485343 1.409644 3.814849 6.148421 0.000000 7.998263 2.871900 1.475210 4.579023 4.703658 5.937750 6.070760 3.851707 6.766282 6.616636 4.187647 4.839042 2.509572 6.856557 6.138029 0.000000 5.231075 5.785239 4.509380 3.897440 2.436748 4.739558 2.790332 4.818266 4.274447 6.118164 1.421028 6.178302 4.897985 2.452495 6.730961 5.252561 0.000000 4.539683 6.861705 5.601145 4.314617 2.839885 4.753271 2.422340 5.500107 3.862263 6.144844 2.473816 6.738058 5.898532 1.417906 7.018629 6.494837 1.415053 0.000000 8.422217 4.039597 2.529146 5.257158 4.928068 6.650372 6.217413 4.866102 7.198912 7.554626 4.010174 6.054395 3.642296 6.706104 7.288512 1.546148 4.715201 6.042434 0.000000 8.137695 5.153219 3.123081 5.423081 4.858671 6.693098 5.933248 5.345354 7.000338 7.714022 3.940675 6.598507 4.435206 6.231246 7.668793 2.590437 4.355993 5.518900 1.544989 0.000000 2.930109 6.205109 6.229577 3.470991 4.526833 2.166278 4.264762 3.969384 2.876971 1.094856 5.916887 3.451655 5.476959 5.487544 2.201930 7.686264 6.849999 6.681854 8.601675 8.682919 0.000000 5.788178 3.690583 2.551543 2.994647 2.185436 4.307558 3.449511 3.296515 4.572830 5.474802 1.092803 4.714000 2.900885 3.956263 5.631674 3.279285 2.181577 3.457001 3.074250 3.326036 6.437639 0.000000 6.308411 2.655778 3.758664 3.419165 4.817107 3.876815 5.774139 2.165055 5.363718 3.443189 5.555948 1.094973 2.617405 7.135482 2.178427 4.789808 6.961118 7.648465 6.149824 6.872676 4.365621 5.270654 0.000000 2.958434 7.846678 6.749060 4.540496 3.466549 4.278307 2.168541 5.941517 2.891916 5.495242 3.958591 6.864149 6.812832 1.095018 6.692567 7.912620 3.455265 2.199477 7.773488 7.225583 5.681686 5.050948 7.914226 0.000000 5.272624 4.993945 5.676101 3.939088 5.405163 3.417279 5.788699 3.466406 4.776762 2.186135 6.573930 2.171463 4.658938 7.172548 1.094652 6.946825 7.823112 8.088953 8.190145 8.622856 2.549445 6.685225 2.505477 7.653044 0.000000 8.496127 3.568130 2.116351 5.182041 5.416534 6.441956 6.713731 4.403392 7.309096 7.012687 5.024266 5.216103 3.185585 7.524971 6.470121 1.109298 6.059543 7.227586 2.181958 2.829502 8.049459 4.219515 5.081268 8.541836 7.197926 0.000000 8.521834 2.357522 2.070931 4.961101 5.233787 6.322024 6.650784 4.025743 7.274918 6.879124 4.744094 4.851010 2.525824 7.499290 6.232944 1.103659 5.866589 7.150886 2.194452 3.540833 7.969473 3.751741 4.606197 8.568707 6.958607 1.788137 0.000000 5.994189 3.228547 1.022074 2.860237 3.010471 4.092250 4.230756 2.573571 4.810863 4.900873 2.961922 3.734402 2.078435 5.135529 4.748902 2.161468 4.141129 5.087144 2.888871 2.947961 5.904944 2.561046 4.133005 6.116421 5.687830 2.525693 2.996325 0.000000 6.319941 6.160158 4.867866 4.819254 3.426577 5.773080 3.886115 5.572031 5.368559 7.132805 2.176136 6.973224 5.390689 3.441963 7.650019 5.322116 1.095882 2.174350 4.488699 4.121537 7.904401 2.498128 7.662566 4.360186 8.739419 6.152097 5.909459 4.606162 0.000000 5.289941 7.872016 6.568649 5.408071 3.934800 5.790079 3.420523 6.590741 4.782566 7.170142 3.460151 7.832618 6.935779 2.184576 8.090672 7.352107 2.178132 1.095057 6.732961 6.101074 7.642901 4.351657 8.740763 2.543198 9.153752 8.074165 8.025744 6.048303 2.498848 0.000000 8.180311 3.923025 2.788429 5.063192 4.582577 6.478208 5.872759 4.784999 6.948115 7.459462 3.499269 6.051617 3.616248 6.283273 7.265647 2.177656 4.128240 5.524289 1.107480 2.191177 8.504113 2.484883 6.213851 7.368135 8.207734 3.093145 2.516777 3.225827 3.810224 6.189178 0.000000 9.527587 4.651566 3.447892 6.314189 6.024543 7.715005 7.318426 5.814749 8.301261 8.566827 5.070369 6.917580 4.480082 7.772798 8.206523 2.154635 5.691900 7.038398 1.107796 2.178547 9.626600 4.105058 6.884056 8.838674 9.056667 2.496853 2.472371 3.892580 5.335486 7.662128 1.774719 0.000000 7.091880 5.052477 2.882705 4.608210 3.921585 5.799903 4.898779 4.762049 5.986082 6.897112 3.083636 6.068813 4.129996 5.179883 7.010441 2.908807 3.487568 4.550051 2.210630 1.106342 7.819404 2.706608 6.502890 6.156689 8.010235 3.259280 3.916422 2.422770 3.447451 5.188783 2.553512 3.112672 0.000000 8.756816 6.046390 4.139810 6.247564 5.484420 7.501463 6.455066 6.287211 7.654771 8.606144 4.391931 7.591804 5.389809 6.532140 8.642346 3.544124 4.479902 5.619063 2.198053 1.104892 9.553676 3.839444 7.894926 7.492596 9.624660 3.821701 4.373730 3.977319 3.995980 6.020786 2.549484 2.505545 1.779075 0.000000 8.588366 5.585064 3.469741 5.917996 5.521076 7.116541 6.551602 5.744848 7.490167 8.033314 4.792218 6.872700 4.851408 6.917164 7.923357 2.836897 5.266723 6.323609 2.199188 1.106647 8.980085 4.238721 7.080326 7.864186 8.815450 2.625256 3.838655 3.204375 5.118435 6.911317 3.114753 2.553706 1.790612 1.784371 0.000000 C17H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,11,14,10,12,16,5,7,6,8,4,9,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s2s3s8;s7;s10s12;s3;s11;s14s17;s16;s19;s10;s11;s12;s14;s15;s16;s16;s3;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311403 0.2995717 0.1891101 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= 11325 NPrTT= 58435 LenC2= 10204 LenP2D= 33179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.567179024391 -860.620134724593 -0.052955700202 -860.605438213322 0.014696511272 -858.979284425588 1.626153787734 -858.979420764960 -0.000136339372 -858.053498977210 0.925921787749 -857.041182279200 1.012316698011 -850.755591335814 6.285590943386 -860.499521638996 -9.743930303182 -860.500501301478 -0.000979662482 -860.835177407030 -0.334676105552 -860.907961075151 -0.072783668121 -860.913117918562 -0.005156843412 -860.914925417389 -0.001807498827 -860.915174725798 -0.000249308409 -860.915199734201 -0.000025008402 -860.915201774274 -0.000002040073 -860.915203376054 -0.000001601781 -860.915203523393 -0.000000147339 -860.915203613236 -0.000000089842 -860.915203616790 -0.000000003554 -860.915203617598 -0.000000000809 -860.915203617666 -0.000000000068 -860.915203617682 -0.000000000016 -860.915203618 24 8.566277026892e+02 -4.895005784737e+03 1.731939232404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036363. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 7.67D+02 1.42D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.43D+02 3.41D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.56D-01 7.06D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.44D-04 2.29D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.08D-07 2.39D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.22D-11 7.12D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 4.63D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.053 -5.866 264.245 18.991 -3.657 104.519 492.062 3.464 547.266 75.818 3.323 194.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3207.800S 2018-03-15T03:18:42.000+01:00 -18.76747 -18.73984 -14.03589 -10.01096 -9.99692 -9.94491 -9.94143 -9.94047 -9.93986 -9.93101 -9.92904 -9.92887 -9.92850 -9.92733 -9.92713 -9.92690 -9.92639 -9.92570 -9.91102 -9.89904 -0.95785 -0.95262 -0.85218 -0.82729 -0.79155 -0.74433 -0.72593 -0.70921 -0.69794 -0.67267 -0.63978 -0.61812 -0.59532 -0.57013 -0.55045 -0.54284 -0.53410 -0.51972 -0.47719 -0.47256 -0.45356 -0.44617 -0.43068 -0.41545 -0.41204 -0.40323 -0.40209 -0.39662 -0.39459 -0.39184 -0.37957 -0.37347 -0.36056 -0.35049 -0.34188 -0.33725 -0.33580 -0.33336 -0.32554 -0.31728 -0.31456 -0.31369 -0.30663 -0.27719 -0.25041 -0.24787 -0.22507 -0.21963 -0.21590 -0.20778 -0.12769 -0.08848 -0.05392 -0.03060 -0.01666 0.00539 0.04922 0.06286 0.08524 0.08970 0.09608 0.10004 0.10604 0.11323 0.11670 0.11993 0.12354 0.12632 0.12993 0.14038 0.14896 0.15872 0.16289 0.16960 0.17614 0.17879 0.18239 0.18884 0.19742 0.20139 0.20493 0.21461 0.22297 0.23126 0.24082 0.25037 0.25132 0.25555 0.25971 0.26404 0.26545 0.27012 0.27520 0.28236 0.29133 0.29539 0.30422 0.30623 0.31170 0.32759 0.32938 0.33934 0.34337 0.35268 0.35424 0.35499 0.36154 0.36599 0.37100 0.37272 0.37859 0.39053 0.40036 0.40424 0.40563 0.40778 0.41178 0.42159 0.43288 0.43822 0.44455 0.44843 0.45454 0.46385 0.47403 0.48080 0.49645 0.50743 0.52621 0.53279 0.54115 0.54707 0.55495 0.56265 0.57308 0.59128 0.60220 0.61193 0.63428 0.64864 0.65632 0.66961 0.68074 0.71418 0.72717 0.75473 0.77724 0.78596 0.79686 0.80235 0.81489 0.82706 0.85328 0.86077 0.86654 0.90294 0.91540 0.92939 0.94052 0.94438 0.94848 0.97693 0.98110 0.98712 1.00620 1.04043 1.05176 1.05657 1.06856 1.10596 1.11294 1.11700 1.12216 1.14377 1.15462 1.15711 1.17741 1.18151 1.21030 1.21642 1.23660 1.25412 1.26779 1.29707 1.38534 1.42413 1.44000 1.47141 1.69414 1.70290 22.24234 22.44171 22.49335 22.50806 22.53237 22.57058 22.59056 22.59671 22.59894 22.61538 22.63641 22.67734 22.69763 22.69885 22.72898 22.78591 22.79329 31.46912 41.54410 41.55798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C 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 H H H H H -0.153629 -0.257891 -0.378820 0.122015 0.258419 0.230496 0.195999 0.178663 -0.328689 -0.426052 -0.366507 -0.359002 0.096299 -0.424886 -0.229045 -0.351812 -0.233819 -0.235303 -0.348018 -0.694711 0.284310 0.277109 0.268307 0.282696 0.241512 0.211412 0.262940 0.324887 0.233218 0.238466 0.206467 0.211128 0.222426 0.226992 0.214420 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 O O N C C C C C C C C C C C C C C C C C -0.153629 -0.257891 -0.053932 0.122015 0.258419 0.230496 0.195999 0.178663 -0.328689 -0.141742 -0.089397 -0.090694 0.096299 -0.142190 0.012468 0.122540 -0.000601 0.003163 0.069577 -0.030874 0.00000 -1.29012165e+00 8.40898800e-01 8.02785758e-01 2.39052674e+02 -5.86562335e+00 2.64244912e+02 1.89912400e+01 -3.65686699e+00 1.04518763e+02 -0.0003 0.0004 0.0006 2.8231 3.4428 7.4046 31.9362 44.6191 54.2581 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6793 44.6099 54.2276 64.4861 98.7910 111.7204 144.1597 148.8297 158.6813 221.4598 232.3920 254.1915 266.8589 279.3647 302.0287 329.8533 374.4453 408.7373 425.5144 441.9884 469.6295 505.6786 543.6160 557.9907 575.9593 596.1162 625.1222 661.7779 680.4890 718.2957 735.7552 754.2367 760.4338 766.1035 787.1480 802.4633 834.8278 860.8054 871.4870 902.5277 909.4750 944.6713 952.9867 974.5765 981.4354 992.9176 997.2488 1001.2089 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