Gaussian 09 GINC-KIMIK2077 CBGUSER 000299506 EM64L-G09RevD.01 19-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 238.17669999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,8,9,10,4,5,6,7,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s5;s6;s8;s9s11;s10;s10;s3;s3;s13;s14;s17s18;s8;s9;s12;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2092.inp" -scrdir="/scratch/" chk=000299506.chk nprocshared=4 mem=3GB #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 000299506 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 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 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 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 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 (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 3 3 4 4 4 5 5 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 6 7 7 15 16 5 6 8 7 9 10 11 20 12 21 13 14 12 23 22 17 24 18 25 26 27 28 29 30 31 19 32 19 33 34 1.2132 1.2266 1.3858 1.4802 1.4786 1.4002 1.5074 1.4003 1.5053 1.4002 1.4887 1.398 1.0903 1.3978 1.0909 1.4019 1.4049 1.3988 1.0897 1.0897 1.3981 1.097 1.3957 1.0917 1.1023 1.1095 1.1018 1.1009 1.111 1.1035 1.3981 1.0895 1.4001 1.0885 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 5 5 6 4 4 7 1 1 4 2 2 3 4 4 11 5 5 12 6 6 13 8 8 12 9 9 11 10 10 17 10 10 18 3 3 3 26 26 27 3 3 3 29 29 30 13 13 19 14 14 19 17 17 18 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 6 8 8 7 9 9 4 10 10 3 5 5 11 20 20 12 21 21 13 14 14 12 23 23 11 22 22 17 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 119.4751 122.358 116.7582 121.488 119.8982 118.5996 120.8544 120.1773 118.8767 120.4747 122.9408 116.5572 121.3945 121.2842 117.2839 119.885 120.0496 120.0654 119.7878 119.8837 120.3259 121.3568 118.5294 120.1042 120.1567 119.8363 120.007 120.0942 119.8714 120.0337 119.6885 120.5436 119.7508 119.9299 119.5708 120.4984 111.3783 110.0772 110.1763 107.8921 109.211 108.0155 110.8505 111.2363 110.6745 108.1758 107.7528 108.0206 120.1729 119.6566 120.1698 119.9227 120.0232 120.0527 120.1694 119.9547 119.8751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 4 4 20 20 5 5 21 21 6 6 14 14 6 6 13 13 8 8 23 23 10 10 24 24 10 10 25 25 13 13 32 32 14 14 33 33 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 5 2 5 26 27 28 26 27 28 29 30 31 29 30 31 7 9 7 9 1 10 1 10 11 20 11 20 2 3 2 3 12 21 12 21 13 14 13 14 12 23 12 23 11 22 11 22 17 24 17 24 18 25 18 25 9 22 9 22 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 6.3065 -175.8908 172.3161 -9.8812 110.7761 -8.8508 -127.871 -56.0027 -175.6297 65.3502 168.9334 -70.6608 49.4308 -24.7 95.7057 -144.2026 -5.0678 178.4502 176.3219 -0.1601 -87.7534 94.0875 90.8744 -87.2847 0.2787 -179.8005 -178.3716 1.5492 -95.3015 86.8932 81.2254 -96.5798 -0.1113 179.2982 -176.6624 2.7471 144.0549 -34.8252 -37.8356 143.2842 -0.1265 179.9837 179.9527 0.0629 0.2641 179.9572 -179.1427 0.5504 -179.6903 -1.2024 -0.8276 177.6603 -179.7861 0.563 1.3193 -178.3316 -0.1457 -179.8383 179.7439 0.0514 -0.1356 179.5709 -178.6355 1.0709 -0.8435 179.5874 178.8041 -0.765 0.611 -179.7141 -179.0939 0.581 -0.1184 -179.7937 179.4506 -0.2246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 10440 NPrTT= 53745 LenC2= 9543 LenP2D= 31396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00358 0.00617 0.00948 0.01190 0.01452 0.01707 0.01794 0.01903 0.02042 0.02056 0.02089 0.02093 0.02100 0.02103 0.02106 0.02108 0.02110 0.02115 0.02122 0.02123 0.02152 0.02194 0.02471 0.03306 0.04341 0.05529 0.07289 0.07330 0.07379 0.07501 0.15571 0.15616 0.15811 0.15958 0.15999 0.15999 0.16000 0.16001 0.16005 0.16006 0.16018 0.16039 0.16079 0.16252 0.16471 0.19864 0.21996 0.22005 0.22085 0.22732 0.23392 0.24365 0.24433 0.24762 0.24912 0.25519 0.25545 0.26451 0.28721 0.30345 0.31834 0.32404 0.32682 0.33008 0.33338 0.33409 0.33486 0.33619 0.33842 0.34546 0.34630 0.34707 0.34797 0.34844 0.34848 0.34870 0.34952 0.35131 0.35484 0.36498 0.41411 0.41698 0.42195 0.42968 0.45049 0.45524 0.45727 0.45906 0.46034 0.46050 0.46603 0.48376 0.53196 0.69932 0.95137 RFO step: Lambda=-4.19523290D-08. 1 2 0.00073957 0.00000028 0.00000019 0.00000015 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 A56 A57 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 2.40483 2.40931 2.61443 2.78184 2.77916 2.69591 2.84582 2.68284 2.87187 2.67320 2.83343 2.66741 2.06969 2.67087 2.07056 2.68602 2.68595 2.67079 2.06967 2.07025 2.66771 2.06891 2.66117 2.06947 2.09307 2.07988 2.08952 2.08993 2.09171 2.07842 2.67281 2.07001 2.67749 2.07006 2.07093 2.07266 2.15499 2.02713 2.09384 2.08429 2.10022 2.11634 2.08284 2.07220 2.08539 2.10267 2.09492 2.14903 2.06906 2.06293 2.10844 2.08247 2.09187 2.10885 2.08006 2.09422 2.13120 2.06735 2.08327 2.08857 2.09471 2.09991 2.09317 2.09208 2.09792 2.09708 2.09097 2.09451 2.10112 2.06520 2.11684 1.92989 1.89284 1.92321 1.89912 1.90019 1.91848 1.91684 1.92618 1.92853 1.90798 1.89797 1.88578 2.09647 2.09209 2.09460 2.09423 2.09504 2.09391 2.09402 2.09446 2.09468 0.06783 3.13775 2.94551 -0.26775 1.86069 -0.22029 -2.32095 -1.03606 -3.11705 1.06548 2.46347 -1.71497 0.36967 -0.93572 1.16902 -3.02952 -0.25997 3.04825 2.98678 0.01182 -0.66650 2.49687 2.36896 -0.75086 0.00578 3.11698 -3.03026 0.08094 -1.34348 1.86644 1.63247 -1.44080 -0.02156 3.10852 -3.00075 0.12933 2.71258 -0.37236 -0.45101 2.74723 -0.01387 3.12657 -3.12490 0.01553 0.01359 -3.13438 -3.11640 0.01882 -3.09129 0.01260 -0.00685 3.09704 3.10549 -0.02823 0.01896 -3.11476 0.00422 -3.13097 -3.13621 0.01178 -0.00927 3.12374 -3.11309 0.01992 -0.01487 3.13207 3.11861 -0.01763 0.01347 -3.13691 -3.11953 0.01328 -0.00140 -3.13421 3.13484 0.00204 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00006 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 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 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00006 0.00000 -0.00004 0.00006 0.00000 -0.00002 0.00008 -0.00003 -0.00005 0.00002 0.00005 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00013 -0.00012 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00006 0.00003 -0.00003 -0.00009 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00015 0.00004 0.00024 0.00012 0.00079 0.00074 0.00077 0.00071 0.00066 0.00070 -0.00018 -0.00019 -0.00022 -0.00009 -0.00010 -0.00013 0.00030 0.00001 0.00019 -0.00011 0.00010 0.00026 0.00021 0.00037 0.00005 0.00007 -0.00007 -0.00005 -0.00029 -0.00018 0.00001 0.00012 0.00011 0.00012 -0.00019 -0.00017 0.00003 -0.00019 -0.00013 -0.00035 0.00001 -0.00006 -0.00001 -0.00008 -0.00005 -0.00004 -0.00006 -0.00006 -0.00012 -0.00019 0.00009 0.00002 0.00015 0.00019 -0.00006 -0.00002 -0.00001 -0.00001 0.00006 0.00006 -0.00008 0.00001 -0.00001 0.00008 0.00002 0.00004 -0.00002 0.00000 0.00004 0.00008 -0.00005 -0.00001 -0.00001 -0.00005 -0.00003 -0.00006 -0.00001 -0.00003 0.00008 0.00004 -0.00007 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00009 0.00000 -0.00003 -0.00006 -0.00002 0.00009 0.00010 0.00003 -0.00012 0.00000 0.00001 0.00000 0.00007 0.00011 -0.00017 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00007 0.00000 -0.00004 0.00004 0.00003 -0.00003 -0.00008 0.00000 0.00002 0.00006 -0.00004 0.00006 -0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00016 0.00025 0.00039 -0.00055 -0.00055 -0.00055 -0.00077 -0.00077 -0.00077 -0.00039 -0.00040 -0.00033 -0.00015 -0.00015 -0.00008 0.00021 0.00015 0.00015 0.00009 -0.00001 -0.00004 0.00004 0.00002 -0.00009 -0.00015 -0.00014 -0.00020 -0.00024 -0.00037 -0.00017 -0.00030 -0.00005 -0.00005 -0.00012 -0.00012 0.00021 0.00034 0.00023 0.00036 0.00003 0.00001 0.00009 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00009 0.00015 -0.00004 0.00002 -0.00009 -0.00009 0.00004 0.00003 0.00002 0.00003 0.00004 0.00005 0.00003 -0.00008 -0.00003 -0.00014 -0.00003 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 0.00009 0.00009 0.00002 0.00002 0.00005 0.00006 0.00000 -0.00002 0.00006 0.00008 -0.00008 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00011 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00008 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00012 -0.00002 -0.00004 0.00000 -0.00003 0.00004 0.00016 0.00002 -0.00013 0.00008 -0.00002 -0.00006 0.00009 0.00016 -0.00025 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00018 -0.00016 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00008 -0.00009 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00005 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00017 0.00020 0.00049 0.00052 0.00024 0.00019 0.00022 -0.00006 -0.00011 -0.00008 -0.00057 -0.00059 -0.00055 -0.00024 -0.00025 -0.00022 0.00051 0.00016 0.00034 -0.00001 0.00008 0.00022 0.00025 0.00039 -0.00003 -0.00008 -0.00021 -0.00025 -0.00052 -0.00055 -0.00016 -0.00019 0.00006 0.00007 -0.00031 -0.00030 0.00023 0.00015 0.00009 0.00001 0.00004 -0.00005 0.00008 -0.00001 -0.00006 -0.00006 -0.00007 -0.00008 -0.00003 -0.00004 0.00005 0.00004 0.00007 0.00010 -0.00002 0.00001 0.00001 0.00002 0.00010 0.00010 -0.00005 -0.00007 -0.00004 -0.00006 -0.00001 -0.00002 -0.00004 -0.00006 0.00002 0.00005 0.00004 0.00007 0.00001 -0.00003 0.00002 -0.00001 2.40483 2.40930 2.61449 2.78192 2.77908 2.69591 2.84578 2.68286 2.87186 2.67321 2.83354 2.66741 2.06969 2.67087 2.07056 2.68594 2.68603 2.67080 2.06968 2.07025 2.66775 2.06892 2.66115 2.06947 2.09306 2.07987 2.08952 2.08994 2.09171 2.07844 2.67279 2.07002 2.67752 2.07007 2.07093 2.07279 2.15497 2.02709 2.09384 2.08427 2.10026 2.11650 2.08286 2.07207 2.08547 2.10265 2.09486 2.14912 2.06922 2.06268 2.10845 2.08248 2.09186 2.10885 2.08007 2.09421 2.13138 2.06719 2.08325 2.08858 2.09470 2.09991 2.09316 2.09206 2.09795 2.09709 2.09105 2.09442 2.10113 2.06516 2.11686 1.92989 1.89287 1.92319 1.89915 1.90018 1.91845 1.91684 1.92619 1.92848 1.90797 1.89798 1.88583 2.09649 2.09203 2.09463 2.09422 2.09502 2.09394 2.09400 2.09444 2.09472 0.06800 3.13795 2.94600 -0.26723 1.86093 -0.22010 -2.32073 -1.03612 -3.11715 1.06540 2.46289 -1.71556 0.36911 -0.93596 1.16877 -3.02974 -0.25946 3.04842 2.98712 0.01181 -0.66642 2.49708 2.36921 -0.75047 0.00575 3.11691 -3.03047 0.08070 -1.34400 1.86589 1.63231 -1.44098 -0.02150 3.10859 -3.00106 0.12903 2.71281 -0.37221 -0.45092 2.74725 -0.01383 3.12652 -3.12483 0.01552 0.01353 -3.13445 -3.11647 0.01874 -3.09132 0.01256 -0.00680 3.09708 3.10556 -0.02813 0.01894 -3.11475 0.00423 -3.13095 -3.13611 0.01188 -0.00933 3.12367 -3.11313 0.01986 -0.01488 3.13205 3.11857 -0.01769 0.01350 -3.13685 -3.11949 0.01335 -0.00140 -3.13423 3.13487 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.002700 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.146370e-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 1 2 3 3 3 4 4 4 5 5 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 6 7 7 15 16 5 6 8 7 9 10 11 20 12 21 13 14 12 23 22 17 24 18 25 26 27 28 29 30 31 19 32 19 33 34 1.2726 1.275 1.3835 1.4721 1.4707 1.4266 1.5059 1.4197 1.5197 1.4146 1.4994 1.4115 1.0952 1.4134 1.0957 1.4214 1.4213 1.4133 1.0952 1.0955 1.4117 1.0948 1.4082 1.0951 1.1076 1.1006 1.1057 1.1059 1.1069 1.0999 1.4144 1.0954 1.4169 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 5 5 6 4 4 7 1 1 4 2 2 3 4 4 11 5 5 12 6 6 13 8 8 12 9 9 11 10 10 17 10 10 18 3 3 3 26 26 27 3 3 3 29 29 30 13 13 19 14 14 19 17 17 18 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 6 8 8 7 9 9 4 10 10 3 5 5 11 20 20 12 21 21 13 14 14 12 23 23 11 22 22 17 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 118.7549 123.4717 116.1458 119.9681 119.4212 120.3335 121.2571 119.3378 118.7285 119.4841 120.4741 120.0299 123.1304 118.5485 118.1974 120.8047 119.3169 119.8556 120.828 119.1789 119.9898 122.1086 118.4502 119.3626 119.666 120.0182 120.3158 119.9299 119.8674 120.2017 120.154 119.804 120.0068 120.3852 118.3272 121.2861 110.5745 108.4519 110.1919 108.8117 108.8727 109.9207 109.8266 110.3622 110.4965 109.3195 108.7457 108.0474 120.1187 119.8677 120.0118 119.9904 120.0367 119.9722 119.9783 120.0035 120.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 4 4 20 20 5 5 21 21 6 6 14 14 6 6 13 13 8 8 23 23 10 10 24 24 10 10 25 25 13 13 32 32 14 14 33 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 5 2 5 26 27 28 26 27 28 29 30 31 29 30 31 7 9 7 9 1 10 1 10 11 20 11 20 2 3 2 3 12 21 12 21 13 14 13 14 12 23 12 23 11 22 11 22 17 24 17 24 18 25 18 25 9 22 9 22 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 3.8863 179.7798 168.7655 -15.341 106.6098 -12.6217 -132.9806 -59.3621 -178.5936 61.0475 141.1462 -98.2607 21.1803 -53.6129 66.9802 -173.5788 -14.8952 174.6521 171.13 0.6773 -38.1878 143.0598 135.7315 -43.0209 0.3313 178.59 -173.6211 4.6377 -76.9756 106.939 93.5338 -82.5515 -1.2353 178.1049 -171.9303 7.4098 155.4191 -21.3349 -25.841 157.405 -0.7944 179.1394 -179.0438 0.89 0.7785 -179.5869 -178.5564 1.0783 -177.1181 0.7219 -0.3927 177.4473 177.9316 -1.6172 1.0862 -178.4626 0.242 -179.3914 -179.6916 0.675 -0.5313 178.977 -178.3669 1.1415 -0.8521 179.4544 178.6831 -1.0103 0.7719 -179.7317 -178.7357 0.7607 -0.0804 -179.5768 179.6132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,8,9,10,4,5,6,7,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s5;s6;s8;s9s11;s10;s10;s3;s3;s13;s14;s17s18;s8;s9;s12;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.291132 0.000000 3.517350 2.279455 0.000000 2.366241 3.310332 3.312582 0.000000 3.250630 2.384995 2.469591 1.400188 0.000000 1.213180 3.598774 3.466422 1.507425 2.537273 0.000000 3.489382 1.226606 1.385785 2.527538 1.505321 2.961763 0.000000 3.231850 4.549344 4.589987 1.400295 2.424045 2.500803 3.809548 0.000000 4.513721 3.186509 3.361607 2.427374 1.400204 3.819494 2.502468 2.802035 0.000000 2.377414 3.801887 4.370540 2.548547 3.443937 1.488675 3.635925 3.348722 4.685648 0.000000 4.495654 5.013470 5.121492 2.422000 2.794815 3.791005 4.298621 1.398012 2.423098 4.612938 0.000000 5.016763 4.458583 4.621026 2.798457 2.420541 4.305320 3.789866 2.424050 1.397792 5.162282 1.398834 0.000000 3.567232 3.221973 4.516455 3.010957 3.479295 2.520569 3.490590 3.842719 4.567415 1.401856 4.847621 5.152974 0.000000 2.906126 5.112505 5.527405 3.746874 4.787743 2.487474 4.959913 4.302995 6.024379 1.404863 5.643923 6.382552 2.431966 0.000000 4.436161 2.766614 1.480197 4.638733 3.840922 4.499050 2.475880 5.979325 4.710821 5.135579 6.568556 6.031373 5.164399 6.154338 0.000000 3.186105 3.630235 1.478571 3.379826 2.877171 3.527650 2.509947 4.436497 3.656437 4.776461 4.972848 4.644768 5.288510 5.783009 2.519497 0.000000 4.748782 4.244625 5.759857 4.370810 4.833422 3.796072 4.746986 5.049088 5.833585 2.421012 6.011865 6.357648 1.398092 2.799007 6.209148 6.614903 0.000000 4.277111 5.810691 6.583377 4.903592 5.843040 3.774450 5.910959 5.402285 7.028020 2.424522 6.663894 7.382969 2.804518 1.395719 7.056748 7.017411 2.425442 0.000000 5.033839 5.449117 6.681695 5.154066 5.860637 4.283492 5.821970 5.714642 6.945829 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3.444417 2.179519 4.398798 7.929915 7.756498 6.185010 2.504794 5.017368 8.882459 8.499999 9.837489 9.642431 8.517273 8.201275 0.000000 4.918305 7.426661 8.000217 5.988579 7.193108 4.683120 7.404844 6.302155 8.426850 3.447644 7.687371 8.647331 3.926217 2.174260 8.572476 8.169785 3.443852 1.095430 2.181340 5.641261 9.350088 9.702380 8.136570 5.020639 2.525344 8.123532 8.606321 9.630045 9.233851 7.570811 8.068068 4.348943 0.000000 6.140932 7.763197 8.920370 6.355441 7.592137 5.429333 7.984295 6.369485 8.632416 3.931334 7.594425 8.641644 3.441286 3.438929 9.593513 9.330645 2.179831 2.182194 1.095889 5.632931 9.584137 9.604709 7.874938 4.345011 4.356170 9.382743 9.409626 10.680562 10.435165 8.985371 9.093186 2.510325 2.512335 0.000000 0.5884963 0.2608778 0.2089174 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= 218 218 218 218 218 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 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= 10440 NPrTT= 53745 LenC2= 9393 LenP2D= 30617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.479634977968 -822.399203996947 0.080430981021 -822.696756938687 -0.297552941740 -822.655780157155 0.040976781532 -822.770062008622 -0.114281851467 -822.810361857541 -0.040299848918 -822.811986351999 -0.001624494458 -822.812362392215 -0.000376040216 -822.812404335039 -0.000041942824 -822.812380227411 0.000024107628 -822.812379364766 0.000000862645 -822.812380888245 -0.000001523479 -822.812380976948 -0.000000088702 -822.812381038130 -0.000000061182 -822.812381044281 -0.000000006151 -822.812381044572 -0.000000000291 -822.812381044568 0.000000000004 -822.812381044582 -0.000000000014 -822.812381045 18 8.196098530710e+02 -4.676377585455e+03 1.654380517430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72895825e-01 3.75494306e-01 3.22896774e-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 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 1 1 1 1 1 -0.011467214 -0.041137958 0.066743818 0.034168482 -0.007699325 -0.061797658 -0.000997868 -0.008198001 0.008765253 0.004646652 -0.001420816 0.001672417 -0.004518854 -0.010208765 -0.001507873 0.011995190 0.035396047 -0.057972749 -0.031223411 0.000044581 0.046320881 0.004883164 0.004261854 0.004782452 -0.005220762 -0.000462426 -0.005677010 -0.004753125 -0.000907864 0.006476332 0.000033696 0.010547475 0.004535461 -0.008464661 0.006179770 -0.005042177 -0.009535194 0.005565225 -0.011573957 0.002098006 -0.002944119 0.010078939 0.001515634 0.002522937 -0.007982777 0.000670778 0.003815985 0.004807830 -0.001055958 -0.000010090 -0.009896445 0.007010298 -0.001093459 0.006899911 0.010598396 0.000017400 -0.004808383 0.002715377 0.001090367 0.002276310 -0.001710409 -0.001380163 -0.001979673 -0.002684694 0.002521076 -0.001382880 -0.000259886 0.003673749 0.001329342 0.001535334 0.000074952 0.000693110 -0.001305285 -0.000079556 0.002567784 0.000812708 -0.000424701 0.003399183 -0.002009761 0.004048228 0.005030214 -0.002468505 -0.000985937 0.001398145 -0.000712309 -0.002205749 -0.003409145 -0.002802473 -0.000686198 -0.001657622 0.000181473 0.000046019 -0.000125144 0.000362284 -0.000089399 -0.003893286 0.004008826 -0.000015567 0.002740484 0.003954070 0.000144428 -0.001811089 0.066743818 0.014344767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.830698803623 -822.830710937398 -0.000012133775 -822.830710419887 0.000000517511 -822.830711029812 -0.000000609925 -822.830711041034 -0.000000011222 -822.830711047314 -0.000000006280 -822.830711047667 -0.000000000353 -822.830711047699 -0.000000000032 -822.830711047705 -0.000000000006 -822.830711048 9 8.186967838145e+02 -4.603952501182e+03 1.618826679578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755648 -18.723276 -14.028756 -9.992648 -9.992038 -9.931418 -9.929214 -9.924438 -9.922422 -9.922399 -9.922262 -9.921465 -9.920030 -9.919704 -9.919433 -9.917827 -9.917312 -9.915968 -9.915494 -0.949583 -0.935228 -0.846972 -0.794534 -0.787148 -0.712007 -0.702328 -0.688463 -0.684469 -0.651018 -0.630740 -0.598313 -0.565705 -0.562604 -0.552595 -0.515146 -0.492491 -0.476437 -0.462220 -0.439595 -0.429304 -0.419944 -0.413995 -0.412244 -0.406131 -0.397942 -0.392443 -0.384067 -0.370053 -0.359425 -0.355608 -0.351479 -0.343200 -0.340840 -0.331859 -0.330478 -0.323150 -0.321239 -0.311461 -0.306979 -0.305650 -0.242944 -0.242069 -0.237439 -0.237134 -0.206985 -0.198427 -0.189612 -0.103842 -0.056607 -0.053856 -0.044415 -0.015026 -0.001132 0.075996 0.083741 0.092400 0.094908 0.100978 0.103708 0.111750 0.119842 0.125756 0.131057 0.133438 0.138709 0.140697 0.148664 0.150240 0.163229 0.173496 0.174815 0.185263 0.190134 0.195519 0.199183 0.206447 0.213098 0.216596 0.229456 0.234326 0.246005 0.252236 0.254704 0.263440 0.269613 0.275573 0.279296 0.280965 0.289197 0.293941 0.303210 0.313131 0.316777 0.325151 0.333212 0.339567 0.346966 0.350870 0.355402 0.365064 0.368039 0.375054 0.377657 0.379664 0.389633 0.392571 0.398734 0.405439 0.411345 0.421379 0.423295 0.427401 0.447618 0.448720 0.452201 0.460892 0.470272 0.475022 0.493415 0.495227 0.508961 0.516811 0.523309 0.541715 0.559888 0.572857 0.576645 0.606615 0.610995 0.615784 0.617763 0.624956 0.650814 0.656169 0.664258 0.672799 0.686860 0.709274 0.729442 0.745267 0.774030 0.793525 0.816071 0.830575 0.859990 0.881031 0.895259 0.900563 0.905083 0.917185 0.926832 0.935226 0.949350 0.961097 0.969934 0.994277 1.000393 1.021617 1.036526 1.055401 1.074467 1.085863 1.099347 1.108732 1.125175 1.130770 1.134213 1.172886 1.184528 1.197397 1.200353 1.251347 1.265045 1.298105 1.303770 1.339350 1.445595 1.484957 1.500162 1.676456 1.746004 22.264650 22.406846 22.503577 22.529952 22.544952 22.556935 22.571783 22.573720 22.593413 22.608789 22.664608 22.666663 22.676692 22.705067 22.765440 22.784513 31.498044 41.547109 41.586402 29.116876 29.117700 22.046841 15.955996 15.954532 15.952992 15.952601 15.953307 15.955592 15.954218 15.957565 15.956043 15.955720 15.954267 15.954360 15.955677 15.955577 15.954501 15.957268 2.579286 2.432528 2.117787 1.534884 1.502442 1.641004 1.622476 1.633201 1.640406 1.487721 1.666653 1.645551 1.477542 1.536231 1.495922 1.359814 1.400704 1.254315 1.371813 1.353645 1.311165 1.369039 1.445681 1.255513 1.361913 1.343186 1.271458 1.187533 1.842654 1.428358 1.328414 1.090776 1.571687 1.165450 1.439699 1.193951 1.411762 1.764168 1.530759 1.450746 1.586715 1.208926 1.284879 1.350728 1.223290 2.321435 2.026231 2.266717 1.781578 1.388841 1.499627 1.447247 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13254 0.85914 0.97249 0.89015 1.33130 1.04656 0.98438 0.43635 0.25521 0.32436 1.13254 0.85917 0.97357 0.86746 1.06241 1.26966 1.03756 0.37660 0.43194 0.26197 1.15921 0.83110 0.82596 0.67042 1.12956 0.96555 0.97697 0.36103 0.09147 0.09390 1.17435 0.81375 0.74993 0.49137 0.88640 0.91515 0.80358 -0.03912 -0.13495 0.16953 1.17437 0.81375 0.75595 0.45523 0.89810 0.90764 0.78580 -0.06432 -0.04254 0.16659 1.17459 0.81362 0.78693 0.41212 0.93477 0.81915 0.72017 0.04572 0.09300 0.17041 1.17450 0.81390 0.78425 0.29536 0.77017 0.88693 0.83543 0.15324 0.09847 0.06616 1.17439 0.81395 0.75340 0.56490 0.92612 0.91032 0.77241 0.17028 0.05610 0.23962 1.17438 0.81400 0.75223 0.55667 0.91595 0.91499 0.78303 0.18980 0.02073 0.23185 1.17436 0.81386 0.75302 0.45658 0.90161 0.83767 0.86684 -0.11371 0.07403 -0.07417 1.17441 0.81414 0.75425 0.53723 0.89423 0.93871 0.77482 -0.00604 0.15181 0.21034 1.17443 0.81413 0.75712 0.53483 0.91249 0.92265 0.76353 0.09844 0.04161 0.20943 1.17441 0.81396 0.75532 0.56980 0.93922 0.80169 0.86292 0.08856 0.19049 0.15311 1.17440 0.81400 0.75498 0.56376 0.91916 0.81326 0.87060 0.03788 0.20287 0.21892 1.17424 0.81438 0.73284 0.69732 0.94694 0.77288 0.97258 0.20074 0.08355 0.21790 1.17425 0.81439 0.73471 0.70339 0.94262 0.96139 0.78498 0.18897 0.20836 0.09024 1.17441 0.81413 0.75499 0.52757 0.91344 0.82161 0.87170 -0.02232 0.20915 0.17119 1.17441 0.81413 0.75481 0.53426 0.92995 0.81656 0.85988 0.07277 0.16329 0.11109 1.17445 0.81413 0.75882 0.53808 0.94132 0.80366 0.84692 0.13496 0.14598 0.07095 0.51484 0.21812 0.51449 0.23378 0.51526 0.25033 0.51520 0.25009 0.51416 0.21700 0.51113 0.21821 0.50924 0.25891 0.50376 0.21903 0.51153 0.27081 0.51180 0.27544 0.50792 0.23988 0.51149 0.23607 0.51529 0.25198 0.51539 0.25206 0.51539 0.25139 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 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 H H H H H -0.232479 -0.272864 -0.105190 0.170005 0.149429 0.029510 0.121602 -0.381488 -0.353608 0.309904 -0.243901 -0.228655 -0.349474 -0.369847 -0.613380 -0.603303 -0.235859 -0.231166 -0.229258 0.267048 0.251728 0.234409 0.234709 0.268847 0.270659 0.231848 0.277213 0.217663 0.212754 0.252200 0.252441 0.232732 0.232552 0.233219 0.00000 -1.48098065e-01 1.01481223e+00 8.61491976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3764 2.5794 2.1897 3.4044 -85.3595 -101.3244 -117.3656 4.2703 -3.2778 -7.8311 15.9904 0.0254 -16.0158 4.2703 -3.2778 -7.8311 47.4294 33.7844 39.7491 -29.5815 6.0392 8.8887 20.1315 19.6223 11.6290 -1.4953 -3995.6286 -1891.3189 -664.2151 -298.8719 -51.8805 -321.4147 66.3190 -103.9736 31.8148 -1019.5322 -851.8164 -471.5887 -75.1494 -37.6752 -114.7757 0 -822.830711 5.8E-9 1.748E-5 11.8884403,0.018888,-11.9073282,3.1748718,-2.4369754,-5.8222514 C01 [X(C16H15N1O2)] -0.1480981 1.0148122 0.861492 @ 0.000005678 -0.000003921 0.000002078 -0.000009155 0.000002841 0.000012010 -0.000000846 0.000024146 0.000060061 0.000016479 0.000009486 0.000026356 0.000039153 -0.000013500 0.000019288 -0.000042260 -0.000022887 -0.000002930 -0.000002311 0.000027621 -0.000068145 -0.000001015 0.000008173 -0.000002611 -0.000016526 -0.000013294 -0.000006968 0.000011247 0.000049997 -0.000057517 0.000005124 -0.000005200 -0.000004395 -0.000003502 0.000004675 0.000005040 -0.000032865 -0.000029671 0.000039160 0.000026353 -0.000010880 0.000021277 0.000001559 -0.000033516 -0.000002298 0.000005310 -0.000004649 -0.000029910 0.000034037 0.000001470 0.000004471 -0.000011597 -0.000010077 0.000008091 -0.000004374 0.000009229 -0.000014711 -0.000002065 -0.000000634 0.000002550 0.000000071 0.000001459 0.000001494 -0.000001049 -0.000002898 -0.000001857 0.000000974 -0.000000058 0.000003278 0.000005774 0.000010256 -0.000002203 -0.000002264 -0.000000767 -0.000003469 -0.000002343 -0.000002248 -0.000003022 -0.000002269 -0.000001113 0.000000985 -0.000001356 0.000001608 0.000002745 -0.000004099 -0.000002703 0.000000839 -0.000004894 -0.000004894 -0.000001516 0.000001676 0.000010420 -0.000005980 -0.000005120 -0.000001692 -0.000003732 -0.000001805 -0.000000154 0.000003218 -0.000001718 0.000003373 -0.000001676 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,8,9,10,4,5,6,7,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s5;s6;s8;s9s11;s10;s10;s3;s3;s13;s14;s17s18;s8;s9;s12;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000299506 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,8,9,10,4,5,6,7,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s5;s6;s8;s9s11;s10;s10;s3;s3;s13;s14;s17s18;s8;s9;s12;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3032.inp" -scrdir="/scratch/" chk=000299506-Freq.chk nprocshared=4 mem=3GB #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 000299506 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 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 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 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 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 (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| 0.000137 0.000039 0.172717 0.029716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022767e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.5983414192 220 516 220 67 67 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 0 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,8,9,10,4,5,6,7,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s5;s6;s8;s9s11;s10;s10;s3;s3;s13;s14;s17s18;s8;s9;s12;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518216 0.000000 3.189847 2.338304 0.000000 2.402873 3.218483 3.511413 0.000000 2.948879 2.405626 2.492104 1.426612 0.000000 1.272580 3.452920 3.727651 1.505944 2.539571 0.000000 2.910783 1.274953 1.383496 2.568019 1.519729 2.986550 0.000000 3.576451 4.467125 4.781890 1.419697 2.457759 2.538289 3.856753 0.000000 4.307199 3.294632 3.282550 2.452315 1.414596 3.830717 2.525332 2.817137 0.000000 2.408939 4.413448 5.125045 2.603086 3.819896 1.499386 4.268302 3.114688 5.008494 0.000000 4.758548 5.008446 5.233065 2.461799 2.843519 3.836606 4.354566 1.411532 2.447115 4.505090 0.000000 5.052126 4.527439 4.616218 2.838153 2.459237 4.340107 3.832102 2.442267 1.413363 5.291186 1.413321 0.000000 3.669567 4.732357 5.925725 3.061895 4.239875 2.556181 4.826938 3.198633 5.209221 1.421381 4.422607 5.293212 0.000000 2.859077 5.456273 5.935015 3.854344 5.030787 2.509761 5.301600 4.345215 6.283288 1.421342 5.755981 6.591616 2.453926 0.000000 4.041925 2.798510 1.472086 4.809542 3.848534 4.763207 2.457762 6.149178 4.621765 6.018254 6.655222 6.002169 6.836812 6.661979 0.000000 3.272025 3.684383 1.470669 3.728906 2.934887 3.956433 2.514213 4.804446 3.559514 5.437462 5.200374 4.671022 6.411651 6.114890 2.497581 0.000000 4.834297 5.956483 7.259134 4.462775 5.647972 3.843144 6.172098 4.450124 6.585110 2.455417 5.610839 6.578361 1.411689 2.827513 8.075007 7.759009 0.000000 4.252481 6.549981 7.267914 5.036077 6.261514 3.811209 6.551204 5.327469 7.460271 2.455232 6.704890 7.656252 2.830789 1.408231 7.931123 7.514582 2.451673 0.000000 5.070403 6.766809 7.848940 5.283352 6.521740 4.333577 6.924567 5.371987 7.591540 2.835445 6.644432 7.652333 2.448920 2.446489 8.565558 8.241745 1.414393 1.416864 0.000000 3.844621 5.273206 5.639050 2.176639 3.447756 2.739799 4.738413 1.095234 3.912263 2.830310 2.175124 3.434953 2.827932 3.890987 6.959749 5.596029 3.873810 4.697858 4.691576 0.000000 5.011382 3.394260 3.224351 3.442478 2.170933 4.707380 2.709447 3.912606 1.095691 5.942257 3.439975 2.178593 6.155653 7.194039 4.390099 3.607983 7.527891 8.395688 8.543191 5.007795 0.000000 6.119807 5.354555 5.389331 3.933661 3.448065 5.435281 4.699010 3.437308 2.177140 6.364444 2.180692 1.095527 6.287429 7.668936 6.727082 5.399869 7.524339 8.705648 8.644038 4.343231 2.506670 0.000000 5.682465 6.071340 6.311523 3.451954 3.938697 4.711466 5.449247 2.176863 3.441851 5.176409 1.095225 2.181662 4.949763 6.358200 7.742470 6.197191 5.971601 7.173608 7.006429 2.504713 4.348019 2.517278 0.000000 3.992245 4.311072 5.695644 2.741905 3.747856 2.781017 4.460716 2.760400 4.519345 2.183089 3.766138 4.537023 1.094821 3.446318 6.676501 6.278321 2.176548 3.925242 3.440606 2.645427 5.437678 5.471675 4.310878 0.000000 2.535488 5.610890 5.690898 4.124083 5.174206 2.679006 5.309622 4.763210 6.476932 2.167178 6.155794 6.895319 3.436566 1.095116 6.339095 5.703791 3.922227 2.187265 3.447925 4.407952 7.331556 7.978666 6.814549 4.337884 0.000000 3.829680 3.432974 2.130682 5.137934 4.427824 4.774386 3.106529 6.516101 5.388105 5.939501 7.196610 6.711421 6.911313 6.352708 1.107603 2.778469 8.069979 7.601550 8.379827 7.203366 5.304682 7.516255 8.274686 6.925706 5.888286 0.000000 4.389910 2.306925 2.098581 4.979451 4.015850 4.935874 2.503974 6.331728 4.787521 6.040136 6.845145 6.182522 6.685271 6.750134 1.100626 3.417932 7.861452 7.921677 8.421522 7.143751 4.527314 6.902678 7.938226 6.460954 6.566058 1.795648 0.000000 5.000968 3.664000 2.124460 5.626921 4.529130 5.728965 3.257476 6.891643 5.046966 7.046272 7.235253 6.425778 7.858806 7.704672 1.105725 2.784321 9.127644 8.998278 9.644067 7.763337 4.609057 7.017831 8.300900 7.642304 7.341359 1.800475 1.806463 0.000000 4.356733 4.423206 2.118797 4.743872 3.812306 5.059992 3.330191 5.735795 4.148851 6.543138 5.953482 5.251269 7.499368 7.203093 2.723930 1.105944 8.855176 8.604577 9.346920 6.569743 3.942129 5.814829 6.910329 7.320972 6.747855 3.074139 3.729189 2.550474 0.000000 2.851139 4.172215 2.126241 3.977026 3.535173 3.808877 3.100191 5.082588 4.395729 5.201816 5.704516 5.410639 6.351935 5.634747 2.832512 1.106884 7.619991 7.032660 7.916202 5.703285 4.605270 6.225904 6.671360 6.408838 5.058314 2.663644 3.791827 3.255253 1.805074 0.000000 3.278568 3.924815 2.122567 3.154390 2.453228 3.680184 2.652199 4.001662 2.879741 5.168684 4.267805 3.786964 6.060264 5.961748 3.433028 1.099852 7.435465 7.352339 7.998527 4.817147 3.113237 4.509338 5.212883 5.859813 5.648787 3.798974 4.215969 3.745385 1.792930 1.785829 0.000000 5.791426 6.472778 7.981520 5.118921 6.225422 4.727929 6.797824 4.953507 7.014096 3.447132 5.936734 6.898261 2.175535 3.922781 8.801120 8.563058 1.095404 3.444416 2.179519 4.398798 7.929914 7.756498 6.185010 2.504793 5.017367 8.882459 8.499999 9.837488 9.642430 8.517273 8.201275 0.000000 4.918305 7.426661 8.000217 5.988579 7.193108 4.683120 7.404844 6.302155 8.426850 3.447645 7.687371 8.647331 3.926217 2.174259 8.572475 8.169785 3.443853 1.095430 2.181341 5.641261 9.350088 9.702380 8.136570 5.020639 2.525343 8.123532 8.606321 9.630044 9.233850 7.570811 8.068068 4.348944 0.000000 6.140932 7.763197 8.920370 6.355441 7.592137 5.429333 7.984295 6.369485 8.632416 3.931334 7.594425 8.641644 3.441285 3.438930 9.593513 9.330645 2.179831 2.182193 1.095889 5.632931 9.584137 9.604710 7.874938 4.345011 4.356170 9.382743 9.409627 10.680561 10.435165 8.985372 9.093186 2.510325 2.512335 0.000000 C16H15NO2 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 0 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,8,9,10,4,5,6,7,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s5;s6;s8;s9s11;s10;s10;s3;s3;s13;s14;s17s18;s8;s9;s12;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5884964 0.2608778 0.2089174 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= 10440 NPrTT= 53745 LenC2= 9393 LenP2D= 30617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.501927504992 -822.548472917915 -0.046545412923 -822.578053570177 -0.029580652262 -821.360241243320 1.217812326857 -822.730403399636 -1.370162156315 -822.677594949205 0.052808450431 -822.792296526556 -0.114701577351 -822.824030408419 -0.031733881863 -822.830014929957 -0.005984521538 -822.830416401727 -0.000401471770 -822.830462287579 -0.000045885853 -822.830464541248 -0.000002253669 -822.830646294306 -0.000181753057 -822.830644565638 0.000001728667 -822.830646872952 -0.000002307313 -822.830646837563 0.000000035389 -822.830646893657 -0.000000056094 -822.830646896779 -0.000000003122 -822.830646896906 -0.000000000127 -822.830646896945 -0.000000000039 -822.830646896933 0.000000000012 -822.830646897 21 8.186972690808e+02 -4.603953671548e+03 1.618827414152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907130. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 4.87D+02 8.91D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.29D+02 2.68D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.02D-01 6.45D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.52D-04 1.06D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.12D-08 2.11D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.52D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.99D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.894 6.314 193.540 -5.272 14.203 126.186 426.790 0.913 382.341 -21.208 51.517 260.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.100S 2018-04-19T22:16:58.000+02:00 -18.75563 -18.72328 -14.02876 -9.99264 -9.99203 -9.93140 -9.92920 -9.92443 -9.92241 -9.92239 -9.92226 -9.92145 -9.92002 -9.91969 -9.91942 -9.91782 -9.91730 -9.91596 -9.91549 -0.94957 -0.93523 -0.84697 -0.79453 -0.78714 -0.71200 -0.70232 -0.68846 -0.68446 -0.65102 -0.63074 -0.59831 -0.56570 -0.56260 -0.55259 -0.51514 -0.49249 -0.47643 -0.46221 -0.43959 -0.42930 -0.41994 -0.41399 -0.41224 -0.40613 -0.39794 -0.39244 -0.38406 -0.37005 -0.35942 -0.35560 -0.35148 -0.34320 -0.34083 -0.33185 -0.33047 -0.32314 -0.32124 -0.31145 -0.30697 -0.30565 -0.24294 -0.24207 -0.23743 -0.23713 -0.20697 -0.19843 -0.18961 -0.10383 -0.05660 -0.05385 -0.04441 -0.01502 -0.00112 0.07600 0.08375 0.09242 0.09494 0.10099 0.10371 0.11175 0.11986 0.12576 0.13107 0.13344 0.13873 0.14070 0.14868 0.15025 0.16324 0.17353 0.17486 0.18529 0.19014 0.19554 0.19920 0.20646 0.21311 0.21663 0.22950 0.23434 0.24604 0.25230 0.25473 0.26345 0.26964 0.27560 0.27937 0.28098 0.28927 0.29402 0.30326 0.31316 0.31680 0.32517 0.33323 0.33959 0.34697 0.35087 0.35540 0.36510 0.36806 0.37509 0.37772 0.37971 0.38965 0.39258 0.39874 0.40548 0.41138 0.42140 0.42331 0.42743 0.44764 0.44875 0.45222 0.46090 0.47035 0.47503 0.49344 0.49525 0.50898 0.51682 0.52333 0.54172 0.55991 0.57284 0.57667 0.60661 0.61099 0.61577 0.61777 0.62495 0.65080 0.65617 0.66428 0.67279 0.68686 0.70927 0.72942 0.74526 0.77403 0.79352 0.81609 0.83057 0.86000 0.88105 0.89530 0.90057 0.90510 0.91720 0.92684 0.93525 0.94939 0.96112 0.96994 0.99437 1.00039 1.02161 1.03655 1.05538 1.07450 1.08587 1.09935 1.10878 1.12523 1.13079 1.13422 1.17290 1.18453 1.19742 1.20039 1.25136 1.26508 1.29810 1.30377 1.33935 1.44559 1.48499 1.50016 1.67647 1.74602 22.26466 22.40686 22.50359 22.52996 22.54496 22.55694 22.57180 22.57373 22.59342 22.60880 22.66462 22.66667 22.67670 22.70508 22.76545 22.78453 31.49804 41.54712 41.58641 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 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 H H H H H -0.232583 -0.272952 -0.105326 0.169832 0.149447 0.029840 0.121680 -0.381414 -0.353641 0.309827 -0.243896 -0.228700 -0.349373 -0.369955 -0.613270 -0.603109 -0.235878 -0.231126 -0.229261 0.267102 0.251728 0.234422 0.234701 0.268824 0.270695 0.231820 0.277149 0.217657 0.212725 0.252159 0.252389 0.232735 0.232539 0.233213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.232583 -0.272952 -0.105326 0.169832 0.149447 0.029840 0.121680 -0.114312 -0.101914 0.309827 -0.009194 0.005722 -0.080549 -0.099260 0.113356 0.114164 -0.003142 0.001412 0.003952 0.00000 -1.49574509e-01 8.88664549e-01 -9.90770188e-01 2.41893924e+02 6.31435642e+00 1.93539994e+02 -5.27236609e+00 1.42029420e+01 1.26186006e+02 -13.4057 -7.4554 -0.0003 0.0004 0.0007 5.3556 25.7393 33.4744 47.5948 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 25.4710 33.1459 47.5857 62.9033 70.4385 93.7173 103.4199 120.4299 134.9657 145.3054 194.0810 221.4907 262.0775 265.7849 323.6044 327.7699 360.3758 369.0776 404.1038 406.7081 432.9341 449.4732 558.6765 570.7589 613.3334 627.4133 632.2756 676.1563 688.3312 704.2203 712.3426 729.7702 771.5043 779.0019 810.6743 862.4857 888.0394 908.2610 920.8604 949.1210 963.4316 989.2726 990.9569 995.0813 1005.9582 1025.6147 1034.2888 1050.8849 1058.9091 1084.3037 1090.8458 1109.9757 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