Gaussian 09 GINC-KIMIK2025 CBGUSER 000247004 EM64L-G09RevD.01 29-Jan-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 198.11129999999991 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,8,9,7,6,5,3,4,1,2/E:(7,8)(12,13)(14,15)/CRV:12.1,13.1/rA:34OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s6;s7;s7;s11;s10;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11704.inp" -scrdir="/scratch/" chk=000247004.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 000247004 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 7 9 5 5 6 8 9 10 11 12 16 17 18 19 14 20 21 13 22 23 24 25 26 15 27 28 29 30 31 32 33 34 1.4399 1.4285 1.4377 1.43 1.217 1.2158 1.5459 1.5478 1.5439 1.5452 1.5336 1.5233 1.1131 1.104 1.1038 1.113 1.5231 1.1126 1.1098 1.5354 1.1079 1.1078 1.0976 1.0975 1.0935 1.5246 1.1101 1.1102 1.1005 1.0963 1.0979 1.0956 1.0956 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 7 7 3 3 4 5 5 5 8 8 9 1 1 1 2 2 11 1 1 1 6 6 16 2 2 2 6 6 18 6 6 6 14 14 20 7 7 7 13 13 22 7 7 7 24 24 25 11 11 11 15 15 27 10 10 10 29 29 30 13 13 13 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 4 6 6 8 9 10 9 10 10 2 11 12 11 12 12 6 16 17 16 17 17 6 18 19 18 19 19 14 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.7261 117.0028 125.2621 116.9522 117.684 109.2209 110.0223 106.397 109.6086 109.8756 111.6482 107.7479 105.3289 111.6883 105.4253 111.7797 114.3615 112.0052 101.9234 109.4855 112.0779 110.9719 110.0245 112.1679 109.5578 101.7312 110.7861 112.0503 110.2073 113.9252 109.1917 108.9371 109.6742 109.4401 105.314 112.0228 108.8933 108.9202 109.9564 109.9808 106.9245 110.8005 110.8054 112.9391 107.7709 107.0738 107.2127 111.674 109.2941 109.2802 110.4002 110.4064 105.5976 112.4592 112.3847 110.9146 106.9094 106.75 107.0823 111.7981 111.7941 110.8117 107.6484 107.279 107.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 9 9 9 7 7 7 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 11 11 11 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 8 8 8 7 7 7 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 11 12 6 16 17 1 11 12 6 18 19 8 9 10 8 9 10 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 14 20 21 14 20 21 14 20 21 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 15 27 28 15 27 28 15 27 28 32 33 34 32 33 34 32 33 34 56.1813 168.3483 -66.9495 -53.7919 -173.7705 69.7454 -55.7759 -167.8777 67.2991 53.0527 -70.4114 172.963 -34.2015 -154.5539 84.3473 149.2712 28.9188 -92.18 -75.4515 38.4014 161.8508 45.1542 159.0071 -77.5434 168.1934 -77.9537 45.4958 75.3849 -161.8428 -38.3127 -44.7331 78.0392 -158.4307 -166.7179 -43.9456 79.5845 66.8772 -56.1079 -170.632 -175.0052 62.0097 -52.5144 -53.1743 -176.1594 69.3165 -56.7897 -178.6309 65.1009 57.0086 -64.8327 178.8992 -179.7982 58.3605 -57.9076 -178.2147 -58.6368 61.6652 60.9762 -179.4459 -59.1439 -58.7165 60.8614 -178.8366 -50.4805 70.2255 -169.9408 72.2411 -167.0529 -47.2193 -172.6949 -51.9889 67.8448 -179.8981 57.6532 -57.4511 -58.6678 178.8835 63.7792 58.8204 -63.6283 -178.7326 -60.3728 60.3956 -179.9926 61.4402 -177.7913 -58.1795 177.8275 -61.404 58.2078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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= 8256 NPrTT= 41413 LenC2= 7737 LenP2D= 25725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.44D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00270 0.00300 0.00318 0.00355 0.00439 0.00446 0.00484 0.01145 0.02082 0.03302 0.03379 0.03622 0.03689 0.03754 0.04721 0.04759 0.04844 0.04880 0.05252 0.05375 0.05444 0.05508 0.05548 0.05635 0.05676 0.05826 0.05879 0.05980 0.06506 0.07136 0.08188 0.08584 0.08686 0.08791 0.09775 0.10219 0.11350 0.11616 0.12094 0.12358 0.12469 0.12718 0.12892 0.15135 0.15580 0.15917 0.15996 0.16000 0.16000 0.16001 0.16016 0.16046 0.16151 0.16502 0.18174 0.20642 0.21906 0.22076 0.23123 0.23859 0.25119 0.26185 0.27332 0.27986 0.28210 0.29006 0.29943 0.30134 0.30799 0.32296 0.32315 0.32340 0.32526 0.32579 0.32614 0.32796 0.32831 0.33141 0.33283 0.33510 0.33853 0.33914 0.33955 0.34043 0.34082 0.34171 0.34175 0.34543 0.34959 0.35728 0.38565 0.38779 0.41708 0.71533 0.86704 RFO step: Lambda=-5.88862849D-07. 1 2 3 0.00121537 0.00000112 0.00000000 0.00000122 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.79990 2.76353 2.79476 2.76956 2.43004 2.42315 2.96285 2.92566 2.91462 2.94081 2.90294 2.91278 2.07971 2.09900 2.10019 2.07667 2.91805 2.09136 2.09321 2.91824 2.09255 2.09268 2.08474 2.08497 2.08605 2.91669 2.08807 2.08811 2.08645 2.08725 2.08663 2.09205 2.09196 2.08860 1.99265 2.00641 2.17237 2.03365 2.07505 1.88699 1.91522 1.84992 1.91781 1.92275 1.96845 1.91537 1.84883 1.94046 1.84621 1.94111 1.96733 1.96424 1.83825 1.94645 1.92644 1.88112 1.90714 1.96883 1.94500 1.82290 1.87730 1.94249 1.90737 2.01321 1.88157 1.86858 1.91738 1.91156 1.86545 1.99498 1.87575 1.87893 1.91648 1.91904 1.87435 1.90879 1.91171 1.97339 1.89908 1.88357 1.88583 1.95031 1.90153 1.90065 1.92269 1.92342 1.86295 1.95252 1.95589 1.91421 1.88291 1.87855 1.87654 1.94321 1.94160 1.93786 1.87916 1.87968 1.87944 0.96195 2.94744 -1.19292 -0.95031 -3.05007 1.16630 -0.94451 -2.93169 1.20998 0.91394 -1.19993 3.02594 -0.77862 -2.87016 1.28270 2.42972 0.33818 -1.79215 -1.23648 0.81165 2.89322 0.85343 2.90156 -1.30006 3.03256 -1.20249 0.87907 1.24045 -2.89078 -0.80197 -0.83217 1.31978 -2.87460 -2.98474 -0.83279 1.25602 1.07618 -1.07333 -3.07497 3.11357 0.96407 -1.03758 -1.01979 3.11389 1.11225 -1.00694 -3.13861 1.13035 1.02582 -1.10585 -3.12008 -3.13263 1.01888 -0.99534 -3.09331 -1.01350 1.09064 1.04978 3.12959 -1.04945 -1.02031 1.05950 -3.11954 -1.03067 1.08667 -3.11378 1.09974 -3.06610 -0.98337 -3.13951 -1.02217 1.06057 -3.11859 1.03604 -0.98971 -1.00935 -3.13791 1.11953 1.04932 -1.07924 -3.10499 -1.04584 1.05027 -3.14007 1.07051 -3.11657 -1.02372 3.12162 -1.06547 1.02739 0.00000 -0.00010 -0.00002 -0.00001 0.00030 -0.00015 -0.00001 0.00007 -0.00001 0.00005 -0.00001 0.00008 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00004 0.00023 -0.00019 0.00008 -0.00007 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00006 0.00004 -0.00007 0.00001 0.00004 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2.09314 2.91817 2.09256 2.09267 2.08477 2.08499 2.08608 2.91665 2.08808 2.08814 2.08648 2.08728 2.08669 2.09210 2.09201 2.08865 1.99277 2.00644 2.17216 2.03432 2.07456 1.88772 1.91464 1.84992 1.91788 1.92281 1.96820 1.91567 1.84866 1.94056 1.84618 1.94123 1.96701 1.96419 1.83852 1.94661 1.92600 1.88104 1.90728 1.96865 1.94516 1.82325 1.87758 1.94183 1.90742 2.01340 1.88156 1.86832 1.91723 1.91179 1.86545 1.99492 1.87565 1.87889 1.91658 1.91908 1.87441 1.90885 1.91181 1.97342 1.89900 1.88345 1.88584 1.95036 1.90152 1.90059 1.92274 1.92337 1.86298 1.95239 1.95606 1.91414 1.88290 1.87861 1.87652 1.94318 1.94161 1.93794 1.87913 1.87965 1.87945 0.96145 2.94695 -1.19385 -0.94987 -3.04924 1.16672 -0.94423 -2.93133 1.21068 0.91400 -1.20022 3.02532 -0.78150 -2.87322 1.28026 2.42729 0.33557 -1.79414 -1.23614 0.81202 2.89346 0.85355 2.90171 -1.30004 3.03246 -1.20257 0.87886 1.24073 -2.89023 -0.80157 -0.83248 1.31975 -2.87478 -2.98500 -0.83277 1.25588 1.07489 -1.07454 -3.07604 3.11318 0.96375 -1.03775 -1.02023 3.11353 1.11203 -1.00621 -3.13791 1.13105 1.02679 -1.10491 -3.11913 -3.13172 1.01977 -0.99446 -3.09151 -1.01169 1.09255 1.05105 3.13086 -1.04808 -1.01887 1.06094 -3.11800 -1.03079 1.08658 -3.11383 1.09963 -3.06619 -0.98342 -3.13958 -1.02222 1.06055 -3.11894 1.03561 -0.99014 -1.00978 -3.13842 1.11902 1.04904 -1.07960 -3.10534 -1.04548 1.05055 -3.13971 1.07091 -3.11624 -1.02331 3.12205 -1.06510 1.02783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000040 0.006046 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.995738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 7 9 5 5 6 8 9 10 11 12 16 17 18 19 14 20 21 13 22 23 24 25 26 15 27 28 29 30 31 32 33 34 1.4816 1.4624 1.4789 1.4656 1.2859 1.2823 1.5679 1.5482 1.5423 1.5562 1.5362 1.5414 1.1005 1.1107 1.1114 1.0989 1.5442 1.1067 1.1077 1.5443 1.1073 1.1074 1.1032 1.1033 1.1039 1.5434 1.105 1.105 1.1041 1.1045 1.1042 1.1071 1.107 1.1052 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A64 A65 7 7 3 3 4 5 5 5 8 8 9 1 1 1 2 2 11 1 1 1 6 6 16 2 2 2 6 6 18 6 6 6 14 14 20 7 7 7 13 13 22 7 7 7 24 24 25 11 11 11 15 15 27 10 10 10 29 29 30 13 13 13 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 4 6 6 8 9 10 9 10 10 2 11 12 11 12 12 6 16 17 16 17 17 6 18 19 18 19 19 14 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.1705 114.9587 124.4677 116.5194 118.8916 108.1167 109.7341 105.9926 109.8825 110.1652 112.7838 109.7428 105.9304 111.1804 105.7799 111.2172 112.7194 112.5425 105.3241 111.5235 110.3768 107.7802 109.2713 112.8059 111.4403 104.4445 107.5612 111.2966 109.2844 115.3483 107.806 107.0619 109.858 109.5246 106.8827 114.3042 107.4724 107.655 109.8062 109.9529 107.3922 109.3658 109.5329 113.0669 108.8092 107.9209 108.0501 111.7447 108.9498 108.8992 110.162 110.204 106.739 111.8714 112.064 109.6759 107.8829 107.6331 107.518 111.3378 111.2455 111.0313 107.6682 107.6978 107.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 8 8 7 7 7 9 9 9 7 7 7 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 11 11 11 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 7 7 7 8 8 8 7 7 7 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 11 12 6 16 17 1 11 12 6 18 19 8 9 10 8 9 10 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 14 20 21 14 20 21 14 20 21 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 15 27 28 15 27 28 15 27 28 32 33 34 32 33 34 32 33 55.1158 168.8758 -68.3492 -54.4488 -174.756 66.8241 -54.1165 -167.9734 69.3269 52.3649 -68.7512 173.3736 -44.6115 -164.4478 73.4931 139.2128 19.3765 -102.6826 -70.8453 46.5044 165.7692 48.8977 166.2473 -74.4879 173.7528 -68.8976 50.3673 71.0728 -165.6297 -45.9496 -47.6797 75.6178 -164.7022 -171.0129 -47.7154 71.9647 61.6605 -61.4971 -176.1829 178.3945 55.2369 -59.4489 -58.4296 178.4128 63.7271 -57.6934 -179.829 64.7641 58.7753 -63.3604 -178.7672 -179.4866 58.3778 -57.029 -177.2336 -58.0692 62.4893 60.148 179.3124 -60.1291 -58.4596 60.7048 -178.7366 -59.0532 62.2617 -178.4065 63.0105 -175.6747 -56.3428 -179.8807 -58.5658 60.766 -178.6818 59.3607 -56.7061 -57.8312 -179.7887 64.1445 60.1214 -61.8361 -177.9029 -59.922 60.1758 -179.9127 61.3358 -178.5664 -58.6549 178.8555 -61.0467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 198.11129999999991 AuxInfo=1/0/N:15,14,12,13,10,11,8,9,7,6,5,3,4,1,2/E:(7,8)(12,13)(14,15)/CRV:12.1,13.1/rA:34OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s6;s7;s7;s11;s10;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324273 0.000000 3.326578 4.026336 0.000000 3.963510 3.290067 2.160468 0.000000 3.103579 3.117615 1.217000 1.215783 0.000000 2.468458 2.468750 2.361465 2.369495 1.545943 0.000000 1.439900 1.437667 4.315977 4.262229 3.733588 2.930420 0.000000 1.428515 2.812725 2.736283 3.586985 2.522127 1.547806 2.442143 0.000000 2.814012 1.430044 3.608259 2.737831 2.531384 1.543884 2.445165 2.526493 0.000000 3.799639 3.815741 3.078505 3.156729 2.475115 1.545185 4.283329 2.531703 2.555640 0.000000 2.364892 2.364663 5.083535 5.005040 4.637115 4.223156 1.533585 3.701458 3.703582 5.685003 0.000000 2.452554 2.452054 5.446085 5.416683 4.832359 3.646759 1.523323 3.035595 3.044228 4.631552 2.568985 0.000000 2.826497 2.829662 4.560793 4.460950 4.256573 4.381391 2.544630 4.076236 4.076521 5.925965 1.535382 3.923874 0.000000 5.019272 4.411129 3.852552 3.165732 3.045081 2.572258 5.249492 3.914888 3.011450 1.523149 6.584292 5.623900 6.714909 0.000000 4.230798 4.232144 5.868754 5.762086 5.664881 5.900579 3.899364 5.543137 5.542292 7.445579 2.532005 5.100683 1.524644 8.199228 0.000000 1.984135 3.740140 2.330076 3.832566 2.638403 2.220351 3.308003 1.113139 3.486001 2.959341 4.319887 4.002348 4.438029 4.374839 5.814243 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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0.65254 0.72323 0.97058 0.91988 0.06432 0.21380 0.15764 1.17433 0.81408 0.73947 0.66109 0.72382 0.96753 0.92576 0.06485 0.21781 0.15684 1.17426 0.81423 0.72204 0.64735 0.84016 0.92157 0.90937 0.06820 0.19081 0.14088 1.17427 0.81408 0.72685 0.64234 0.85746 0.88727 0.92854 0.09595 0.09438 0.20886 1.17416 0.81427 0.72563 0.68640 0.92908 0.87845 0.94074 0.21433 0.13848 0.25329 1.17425 0.81429 0.72242 0.60710 0.88371 0.84623 0.93971 0.08057 0.08171 0.20770 1.17418 0.81435 0.72193 0.69676 0.91003 0.93607 0.88649 0.19379 0.23109 0.14919 1.17422 0.81434 0.72585 0.67667 0.88249 0.91827 0.91983 0.15220 0.22207 0.22750 0.50414 0.22652 0.51547 0.29015 0.51571 0.28610 0.50471 0.22031 0.50896 0.25607 0.51006 0.27262 0.51070 0.29051 0.51070 0.29039 0.50949 0.24514 0.50935 0.24571 0.51766 0.26905 0.51006 0.26175 0.50996 0.26097 0.50983 0.24141 0.51545 0.25491 0.51215 0.25921 0.51573 0.27512 0.51572 0.27512 0.51474 0.26289 -1.7788 4.9046 -0.0214 5.2173 -84.5503 -94.5343 -95.0808 -4.4610 0.0604 -0.7304 6.8382 -3.1458 -3.6923 -4.4610 0.0604 -0.7304 -30.8171 14.2511 -4.8077 9.9350 10.6223 -1.3156 -6.1597 3.5666 -0.7474 1.1117 -2916.1330 -1071.3505 -492.2663 43.1491 30.7573 0.1557 -4.0220 32.5254 -1.0053 -680.3673 -576.8833 -268.2232 -0.9011 8.0003 -0.3699 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,12,13,10,11,8,9,7,6,5,3,4,1,2/E:(7,8)(12,13)(14,15)/CRV:12.1,13.1/rA:34OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s6;s7;s7;s11;s10;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421338 0.000000 3.426560 4.173803 0.000000 3.887533 3.173029 2.272489 0.000000 3.076547 3.111017 1.285923 1.282276 0.000000 2.504288 2.505818 2.431515 2.458693 1.567874 0.000000 1.481645 1.478923 4.433634 4.136192 3.698630 2.951878 0.000000 1.462398 2.872250 2.821532 3.612436 2.522840 1.548191 2.471487 0.000000 2.878694 1.465585 3.706849 2.761747 2.543641 1.542348 2.482813 2.529804 0.000000 3.857278 3.882500 3.031951 3.328687 2.494892 1.556208 4.352488 2.545543 2.580621 0.000000 2.409255 2.404720 5.234018 4.826498 4.609044 4.260760 1.536170 3.753669 3.757489 5.755861 0.000000 2.494272 2.492597 5.571851 5.367961 4.836138 3.686514 1.541377 3.063713 3.087409 4.744865 2.562158 0.000000 2.918153 2.924848 4.789998 4.305579 4.298675 4.497732 2.587918 4.203833 4.204182 6.053230 1.544265 3.957368 0.000000 5.117732 4.542783 3.723184 3.353480 3.039871 2.619887 5.388748 3.960051 3.132650 1.544165 6.712996 5.841215 6.867692 0.000000 4.340280 4.324392 6.151283 5.631484 5.747854 6.039204 3.947376 5.694852 5.678080 7.594335 2.555975 5.117219 1.543446 8.370852 0.000000 2.049503 3.827478 2.410399 3.886957 2.649487 2.189658 3.373500 1.100536 3.479441 2.864165 4.442435 4.037579 4.656106 4.290085 6.079387 0.000000 2.136409 3.343467 3.800687 4.521656 3.469138 2.163534 2.815837 1.110740 2.866909 2.675180 4.223794 2.805513 4.977997 4.156548 6.431048 1.803280 0.000000 3.371025 2.138657 4.552803 3.806372 3.481993 2.156008 2.844634 2.873362 1.111373 2.699556 4.245228 2.853985 4.992211 3.279180 6.429494 3.895558 2.768361 0.000000 3.820384 2.039378 3.963085 2.423016 2.688922 2.194916 3.369317 3.483496 1.098925 2.944460 4.422348 4.055721 4.629498 2.934197 6.023068 4.313204 3.899283 1.802633 0.000000 4.115068 4.662163 2.730045 3.729428 2.698011 2.167922 4.926362 2.715302 3.512481 1.106702 6.264749 5.382161 6.452990 2.184091 7.975052 2.587963 2.906604 3.714247 3.917291 0.000000 4.063002 4.111301 3.999578 4.280042 3.453794 2.158766 4.418102 2.738738 2.820150 1.107681 5.923249 4.435947 6.481824 2.180528 8.018410 3.211528 2.400635 2.490206 3.356013 1.778698 0.000000 3.366348 2.636234 6.101633 5.357489 5.322639 4.896184 2.146502 4.584740 4.064848 6.344041 1.107331 2.762856 2.183982 7.162901 2.785088 5.390010 4.936184 4.429262 4.596672 6.986016 6.438466 0.000000 2.655919 3.363622 5.765680 5.710447 5.323982 4.907478 2.148959 4.073334 4.596258 6.344148 1.107401 2.754950 2.185918 7.455781 2.805681 4.632089 4.419911 4.966900 5.378542 6.740612 6.424151 1.784827 0.000000 3.439515 2.742432 6.403170 5.862597 5.534234 4.428841 2.172697 4.058680 3.486393 5.470012 2.792957 1.103197 4.242869 6.380200 5.223007 5.074722 3.820651 3.164024 4.272994 6.228990 5.135545 2.535174 3.086222 0.000000 2.729704 3.439390 6.051064 6.161396 5.505198 4.408648 2.174941 3.437461 4.071099 5.431863 2.813362 1.103321 4.252485 6.670759 5.252478 4.226455 3.089717 3.858717 5.083695 5.911519 5.079527 3.130992 2.549196 1.794224 0.000000 2.817816 2.798778 5.462506 5.349966 4.716790 3.328693 2.219850 2.823176 2.832467 4.074127 3.536566 1.103888 4.798542 5.180739 6.078766 3.829715 2.249619 2.280001 3.837789 4.746859 3.572036 3.776517 3.782271 1.784673 1.786236 0.000000 2.556388 3.310186 4.091621 4.096986 3.874976 4.240742 2.826468 3.779517 4.340225 5.752116 2.171159 4.252122 1.104960 6.671861 2.186050 3.989340 4.664899 5.182555 4.842948 5.970781 6.258632 3.089625 2.520257 4.781085 4.434216 4.974752 0.000000 3.260403 2.543212 4.514436 3.552564 3.833809 4.190732 2.805253 4.292079 3.742282 5.715113 2.170515 4.243457 1.104978 6.306987 2.186599 4.814136 5.126022 4.642878 3.927498 6.208353 6.238829 2.532744 3.090317 4.438768 4.781541 4.950935 1.773476 0.000000 5.343525 4.755871 3.308772 2.785289 2.711217 2.901566 5.691379 4.310542 3.500041 2.207653 6.864111 6.392808 6.768979 1.104101 8.219057 4.502092 4.751285 3.941548 3.109689 2.569191 3.112542 7.352662 7.659155 6.937104 7.225255 5.876529 6.519341 6.119996 0.000000 5.335819 4.272096 4.444793 3.550171 3.508807 2.928808 5.298741 4.345337 2.857993 2.210382 6.601434 5.647964 6.850830 1.104525 8.317421 4.900586 4.467071 2.854091 2.437596 3.115843 2.539407 6.885309 7.423158 6.007730 6.584971 4.994571 6.833101 6.211923 1.785488 0.000000 6.001496 5.578706 4.486140 4.384476 4.006896 3.556686 6.342713 4.724588 4.140549 2.179883 7.720662 6.655931 7.925071 1.104198 9.439296 4.940847 4.764809 4.110816 3.983608 2.493516 2.517377 8.181115 8.411065 7.212855 7.433749 5.883896 7.685479 7.397029 1.782386 1.781418 0.000000 4.532203 4.962941 6.644991 6.433513 6.372276 6.558299 4.272200 5.962272 6.309051 8.098508 2.824960 5.269172 2.202562 9.022187 1.107063 6.269002 6.617582 6.975858 6.794514 8.403155 8.448556 3.146783 2.621421 5.433104 5.170123 6.280097 2.555112 3.113829 8.933155 9.027185 10.058610 0.000000 4.966364 4.483640 6.913058 6.096042 6.344979 6.524629 4.258544 6.301593 5.909738 8.070862 2.825542 5.263603 2.201364 8.752147 1.107019 6.826742 6.952801 6.581569 6.169240 8.573500 8.433121 2.599651 3.179128 5.134068 5.475106 6.262219 3.112541 2.552499 8.641697 8.561602 9.836744 1.787454 0.000000 4.986893 4.978412 6.218919 5.688011 5.924013 6.480209 4.774945 6.248702 6.232721 8.011364 3.520266 6.067196 2.197313 8.691973 1.105241 6.510605 7.097217 7.094514 6.455578 8.324291 8.558544 3.803070 3.818090 6.222084 6.244335 6.969002 2.532519 2.534491 8.402376 8.693099 9.764006 1.786356 1.786162 0.000000 0.9495951 0.4068768 0.3495992 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= 185 185 185 185 185 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 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= 8256 NPrTT= 41413 LenC2= 7721 LenP2D= 25564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.55D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.596299416453 -746.769123937023 -0.172824520569 -747.025457177817 -0.256333240794 -747.051299012353 -0.025841834536 -747.057461226423 -0.006162214071 -747.058213655763 -0.000752429340 -747.058947330418 -0.000733674655 -747.058957184619 -0.000009854201 -747.059179350247 -0.000222165628 -747.059180014730 -0.000000664483 -747.059179986661 0.000000028069 -747.059180050251 -0.000000063590 -747.059180164898 -0.000000114647 -747.059180167566 -0.000000002669 -747.059180167626 -0.000000000059 -747.059180167651 -0.000000000025 -747.059180167681 -0.000000000030 -747.059180168 17 7.445119794889e+02 -4.072468731034e+03 1.417795437699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.99818681e-01 1.92962547e+00 -8.42261064e-03 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 8 8 7 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 1 1 1 1 0.018219814 -0.009467150 -0.019283868 0.015264814 -0.008383617 0.021536464 -0.003808757 -0.042866511 -0.084192774 -0.002959573 -0.043065289 0.085918716 0.008235202 0.068882473 -0.001676140 -0.001834665 0.022242531 -0.003778240 0.010741266 0.002918322 -0.000361838 -0.005271236 -0.006889577 -0.010650632 -0.007260975 -0.006864116 0.010697615 -0.005507616 0.001226581 -0.009125797 0.002573517 0.003128885 0.000215943 0.003730792 0.008405594 0.000110605 -0.007567368 -0.004571293 -0.000324857 -0.007938739 -0.004152109 0.006974704 0.001596275 -0.004952571 0.000209745 -0.007499617 0.005946505 0.006961946 -0.007945922 0.002755824 0.001128609 -0.007713180 0.002800384 -0.001401755 -0.006128941 0.006305358 -0.007838914 0.003172900 -0.000002725 0.001631255 0.002868652 -0.001457090 0.000866074 -0.001597504 0.000300549 0.000145739 -0.001588834 0.000382416 -0.000382586 0.002150702 -0.000312737 0.003799180 0.002441034 -0.000417986 -0.003648214 -0.007179724 0.001971778 -0.000378549 0.002405306 0.002014664 0.001745629 0.002567464 0.001906745 -0.001552346 0.000249970 -0.002618950 -0.000204253 0.002060902 0.003449795 0.004037511 -0.003864022 0.001882491 -0.001576934 0.003855509 0.002610418 -0.005800827 0.003188740 0.002853042 0.006063347 0.000343813 -0.005962634 0.000135442 0.085918716 0.016217675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.079683885456 -747.079744841400 -0.000060955944 -747.079724397424 0.000020443975 -747.079745443253 -0.000021045829 -747.079853797913 -0.000108354660 -747.079853837035 -0.000000039122 -747.079854237212 -0.000000400177 -747.079854052471 0.000000184742 -747.079854379095 -0.000000326624 -747.079854407792 -0.000000028698 -747.079854408041 -0.000000000249 -747.079854408030 0.000000000011 -747.079854408070 -0.000000000040 -747.079854408 13 7.435846315157e+02 -4.037255617064e+03 1.400906838090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.51224 0.26248 0.51161 0.25706 0.50868 0.24876 0.51172 0.26158 0.50947 0.26365 0.51129 0.28354 0.51125 0.28297 0.51112 0.26820 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 O O N 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 H H H H -0.246252 -0.248402 -0.209460 -0.191737 0.109503 0.311918 0.359323 -0.392289 -0.419313 -0.406956 -0.417169 -0.721885 -0.360119 -0.700967 -0.699677 0.272047 0.184453 0.186615 0.273653 0.238785 0.207926 0.198616 0.198638 0.240565 0.240119 0.207677 0.225282 0.231329 0.242558 0.226705 0.226883 0.205165 0.205784 0.220683 0.00000 -7.12796980e-01 2.04338001e+00 -1.71356502e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8117 5.1938 -0.0044 5.5007 -83.0819 -94.7961 -95.4717 -5.0219 -0.8451 -0.8343 8.0346 -3.6795 -4.3551 -5.0219 -0.8451 -0.8343 -31.9117 13.3115 -6.3501 9.6965 11.6176 0.9354 -7.0755 3.3536 -1.5554 2.3949 -3025.7462 -1079.8601 -500.1860 42.9325 16.7851 3.3651 4.3201 27.3873 7.8882 -698.0179 -596.4468 -271.7349 -2.9711 3.7589 1.3926 0 -747.0798544 4.46E-9 5.989E-5 5.9735508,-2.7356161,-3.2379347,-3.7336561,-0.6283269,-0.6202452 C01 [X(C10H19N1O4)] -0.712797 2.04338 -0.0017136 @ -0.000086792 0.000033793 -0.000010264 -0.000006499 -0.000006593 -0.000052617 -0.000075411 -0.000232216 -0.000207617 -0.000014317 0.000126780 -0.000105785 0.000051009 0.000116132 0.000308149 0.000125014 -0.000086468 -0.000046585 -0.000059017 -0.000098412 0.000048535 0.000123112 0.000091188 -0.000082899 0.000010488 0.000045760 0.000056886 -0.000081479 0.000001160 0.000078220 0.000028682 -0.000009569 -0.000001121 0.000035122 0.000068893 -0.000019762 -0.000002516 0.000013964 -0.000031896 -0.000014695 -0.000013873 0.000006281 -0.000027498 -0.000012742 0.000007323 -0.000009115 0.000001586 0.000048105 0.000009512 0.000006526 0.000005132 0.000009110 -0.000034415 0.000015418 -0.000055388 -0.000037773 -0.000015890 -0.000010406 0.000007726 -0.000024649 0.000040318 -0.000008546 -0.000002461 -0.000010809 0.000004348 0.000007551 -0.000008139 0.000004242 0.000004839 0.000008796 0.000004911 0.000005687 -0.000005194 0.000001467 0.000003458 0.000011119 0.000002461 0.000021736 -0.000006772 -0.000000152 -0.000002620 0.000002460 -0.000005021 0.000010493 0.000018534 0.000012552 0.000003754 -0.000005007 -0.000004296 0.000001963 -0.000008058 0.000012012 -0.000011506 0.000005144 0.000002318 -0.000007775 0.000004862 -0.000004095 0.000000119 0.000003829 -0.000003647 -0.000010199 198.11129999999991 AuxInfo=1/0/N:15,14,12,13,10,11,8,9,7,6,5,3,4,1,2/E:(7,8)(12,13)(14,15)/CRV:12.1,13.1/rA:34OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s6;s7;s7;s11;s10;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247004 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,8,9,7,6,5,3,4,1,2/E:(7,8)(12,13)(14,15)/CRV:12.1,13.1/rA:34OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s6;s7;s7;s11;s10;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12335.inp" -scrdir="/scratch/" chk=000247004-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 000247004 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000304 0.000067 0.036143 0.012784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.937057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.6843208500 188 436 188 59 59 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,12,13,10,11,8,9,7,6,5,3,4,1,2/E:(7,8)(12,13)(14,15)/CRV:12.1,13.1/rA:34OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s6;s7;s7;s11;s10;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421338 0.000000 3.426559 4.173803 0.000000 3.887532 3.173029 2.272489 0.000000 3.076546 3.111017 1.285923 1.282276 0.000000 2.504287 2.505817 2.431516 2.458693 1.567874 0.000000 1.481645 1.478923 4.433635 4.136192 3.698631 2.951878 0.000000 1.462398 2.872249 2.821533 3.612437 2.522841 1.548191 2.471487 0.000000 2.878694 1.465585 3.706849 2.761746 2.543642 1.542348 2.482813 2.529804 0.000000 3.857277 3.882500 3.031950 3.328686 2.494891 1.556207 4.352488 2.545543 2.580622 0.000000 2.409255 2.404719 5.234018 4.826498 4.609044 4.260760 1.536170 3.753669 3.757488 5.755861 0.000000 2.494273 2.492597 5.571852 5.367961 4.836138 3.686514 1.541377 3.063713 3.087409 4.744865 2.562158 0.000000 2.918152 2.924847 4.789997 4.305579 4.298675 4.497732 2.587918 4.203833 4.204182 6.053229 1.544265 3.957367 0.000000 5.117731 4.542782 3.723184 3.353479 3.039871 2.619887 5.388748 3.960051 3.132650 1.544165 6.712996 5.841215 6.867691 0.000000 4.340280 4.324392 6.151283 5.631485 5.747854 6.039204 3.947375 5.694852 5.678080 7.594335 2.555975 5.117218 1.543446 8.370851 0.000000 2.049502 3.827477 2.410399 3.886957 2.649487 2.189658 3.373501 1.100537 3.479441 2.864165 4.442435 4.037579 4.656105 4.290084 6.079387 0.000000 2.136409 3.343467 3.800687 4.521656 3.469138 2.163534 2.815838 1.110740 2.866909 2.675180 4.223794 2.805514 4.977997 4.156548 6.431048 1.803279 0.000000 3.371025 2.138657 4.552803 3.806372 3.481993 2.156008 2.844635 2.873361 1.111373 2.699556 4.245228 2.853985 4.992210 3.279179 6.429494 3.895558 2.768362 0.000000 3.820384 2.039378 3.963086 2.423016 2.688923 2.194916 3.369317 3.483496 1.098925 2.944460 4.422348 4.055721 4.629498 2.934197 6.023068 4.313204 3.899283 1.802633 0.000000 4.115067 4.662162 2.730046 3.729428 2.698012 2.167922 4.926362 2.715303 3.512482 1.106702 6.264749 5.382161 6.452990 2.184091 7.975053 2.587964 2.906604 3.714247 3.917292 0.000000 4.063002 4.111300 3.999578 4.280041 3.453794 2.158765 4.418102 2.738738 2.820150 1.107681 5.923248 4.435947 6.481823 2.180528 8.018410 3.211528 2.400634 2.490205 3.356013 1.778698 0.000000 3.366349 2.636234 6.101633 5.357489 5.322640 4.896184 2.146501 4.584740 4.064848 6.344041 1.107331 2.762857 2.183982 7.162901 2.785087 5.390010 4.936185 4.429263 4.596673 6.986017 6.438466 0.000000 2.655919 3.363623 5.765680 5.710448 5.323983 4.907478 2.148959 4.073333 4.596258 6.344148 1.107401 2.754949 2.185918 7.455781 2.805681 4.632089 4.419911 4.966900 5.378542 6.740612 6.424151 1.784827 0.000000 3.439515 2.742432 6.403170 5.862597 5.534234 4.428841 2.172697 4.058679 3.486392 5.470011 2.792957 1.103196 4.242868 6.380199 5.223006 5.074722 3.820651 3.164024 4.272994 6.228990 5.135545 2.535175 3.086222 0.000000 2.729705 3.439389 6.051064 6.161396 5.505198 4.408648 2.174941 3.437460 4.071099 5.431863 2.813362 1.103320 4.252485 6.670758 5.252478 4.226455 3.089717 3.858717 5.083695 5.911519 5.079527 3.130993 2.549196 1.794223 0.000000 2.817816 2.798777 5.462506 5.349966 4.716790 3.328693 2.219849 2.823176 2.832467 4.074127 3.536565 1.103887 4.798542 5.180739 6.078765 3.829715 2.249620 2.280001 3.837788 4.746859 3.572036 3.776517 3.782271 1.784672 1.786236 0.000000 2.556388 3.310186 4.091620 4.096987 3.874976 4.240743 2.826468 3.779517 4.340225 5.752116 2.171159 4.252122 1.104960 6.671861 2.186050 3.989339 4.664900 5.182556 4.842948 5.970781 6.258632 3.089625 2.520258 4.781086 4.434217 4.974752 0.000000 3.260403 2.543212 4.514435 3.552564 3.833809 4.190732 2.805253 4.292079 3.742281 5.715112 2.170515 4.243457 1.104978 6.306987 2.186600 4.814136 5.126022 4.642878 3.927497 6.208353 6.238828 2.532744 3.090317 4.438768 4.781541 4.950934 1.773476 0.000000 5.343525 4.755871 3.308772 2.785288 2.711216 2.901566 5.691379 4.310542 3.500041 2.207653 6.864110 6.392808 6.768978 1.104101 8.219057 4.502092 4.751285 3.941548 3.109689 2.569191 3.112542 7.352662 7.659155 6.937104 7.225255 5.876529 6.519340 6.119995 0.000000 5.335819 4.272095 4.444793 3.550171 3.508807 2.928807 5.298741 4.345337 2.857993 2.210382 6.601433 5.647964 6.850829 1.104525 8.317421 4.900586 4.467070 2.854091 2.437595 3.115843 2.539406 6.885309 7.423158 6.007730 6.584971 4.994571 6.833101 6.211922 1.785488 0.000000 6.001495 5.578705 4.486140 4.384475 4.006895 3.556685 6.342713 4.724588 4.140549 2.179883 7.720661 6.655931 7.925070 1.104198 9.439295 4.940847 4.764808 4.110815 3.983607 2.493515 2.517376 8.181115 8.411065 7.212854 7.433749 5.883896 7.685479 7.397029 1.782387 1.781418 0.000000 4.532202 4.962941 6.644990 6.433513 6.372276 6.558298 4.272199 5.962272 6.309050 8.098508 2.824959 5.269171 2.202563 9.022187 1.107063 6.269001 6.617582 6.975858 6.794514 8.403155 8.448556 3.146782 2.621420 5.433104 5.170123 6.280097 2.555112 3.113829 8.933155 9.027184 10.058610 0.000000 4.966364 4.483640 6.913057 6.096042 6.344979 6.524629 4.258544 6.301592 5.909737 8.070862 2.825542 5.263603 2.201364 8.752147 1.107018 6.826742 6.952801 6.581569 6.169240 8.573500 8.433120 2.599651 3.179129 5.134068 5.475106 6.262219 3.112541 2.552499 8.641696 8.561601 9.836743 1.787454 0.000000 4.986893 4.978412 6.218918 5.688012 5.924013 6.480209 4.774945 6.248701 6.232721 8.011363 3.520266 6.067196 2.197314 8.691972 1.105241 6.510605 7.097217 7.094514 6.455578 8.324291 8.558544 3.803070 3.818090 6.222084 6.244335 6.969001 2.532518 2.534491 8.402376 8.693099 9.764006 1.786356 1.786162 0.000000 C10H19NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,12,13,10,11,8,9,7,6,5,3,4,1,2/E:(7,8)(12,13)(14,15)/CRV:12.1,13.1/rA:34OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s6;s7;s7;s11;s10;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9495951 0.4068768 0.3495992 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= 8256 NPrTT= 41413 LenC2= 7721 LenP2D= 25564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.55D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.606281448422 -746.777915149467 -0.171633701045 -747.022483641466 -0.244568491999 -746.724555482293 0.297928159173 -747.025578529309 -0.301023047016 -746.806515432387 0.219063096922 -747.059879619867 -0.253364187480 -747.075005489957 -0.015125870090 -747.079569515081 -0.004564025124 -747.079659006338 -0.000089491257 -747.079843607855 -0.000184601517 -747.079841442132 0.000002165723 -747.079843958180 -0.000002516048 -747.079844169678 -0.000000211499 -747.079844261010 -0.000000091332 -747.079844267327 -0.000000006317 -747.079844267592 -0.000000000264 -747.079844267671 -0.000000000080 -747.079844267668 0.000000000003 -747.079844268 19 7.435846903137e+02 -4.037255696056e+03 1.400906840624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209751. 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= 17766 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= 7.61D-15 1.00D-09 XBig12= 2.21D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.61D-15 1.00D-09 XBig12= 2.12D+02 3.13D+00. 102 vectors produced by pass 2 Test12= 7.61D-15 1.00D-09 XBig12= 4.38D-01 8.85D-02. 102 vectors produced by pass 3 Test12= 7.61D-15 1.00D-09 XBig12= 1.20D-04 9.87D-04. 52 vectors produced by pass 4 Test12= 7.61D-15 1.00D-09 XBig12= 6.57D-09 6.24D-06. 3 vectors produced by pass 5 Test12= 7.61D-15 1.00D-09 XBig12= 5.71D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 7.61D-15 1.00D-09 XBig12= 2.36D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.439 1.712 121.562 1.460 0.535 115.470 194.978 2.024 197.363 14.637 2.532 267.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2096.800S 2018-01-29T02:15:20.000+01:00 -18.80710 -18.80550 -18.77683 -18.77529 -14.20607 -10.00911 -9.98339 -9.96617 -9.96504 -9.93316 -9.90586 -9.90061 -9.89144 -9.87471 -9.87139 -1.11408 -0.98001 -0.96078 -0.91780 -0.79454 -0.72553 -0.69034 -0.67661 -0.64179 -0.63922 -0.61271 -0.58684 -0.54200 -0.51794 -0.50497 -0.48074 -0.47584 -0.45868 -0.44731 -0.43272 -0.41900 -0.41021 -0.40542 -0.40164 -0.39177 -0.37436 -0.37158 -0.36231 -0.35586 -0.35062 -0.34044 -0.33509 -0.32699 -0.32531 -0.30512 -0.28494 -0.28017 -0.27905 -0.27291 -0.26275 -0.25480 -0.24254 -0.22674 -0.22293 -0.12727 0.02961 0.03873 0.04197 0.05680 0.08442 0.09645 0.09938 0.10759 0.11087 0.11266 0.11732 0.12695 0.13559 0.13804 0.14229 0.14442 0.15371 0.15462 0.16029 0.16670 0.17183 0.17798 0.18114 0.18275 0.19115 0.19523 0.20370 0.20488 0.20612 0.21028 0.22304 0.23806 0.25130 0.25558 0.26017 0.26405 0.26791 0.28567 0.29673 0.30364 0.31215 0.32140 0.32810 0.33750 0.34192 0.34543 0.35826 0.35939 0.36678 0.38472 0.39186 0.40474 0.41432 0.42985 0.44367 0.45217 0.47822 0.49328 0.51403 0.52401 0.53912 0.54222 0.56349 0.56870 0.58950 0.61521 0.64084 0.69046 0.72001 0.72427 0.74022 0.75417 0.78479 0.82782 0.83646 0.84955 0.87537 0.89642 0.91062 0.92572 0.94347 0.95448 0.96178 0.98955 0.99717 1.01728 1.03043 1.04653 1.05646 1.06734 1.08443 1.09267 1.10291 1.11058 1.12977 1.14146 1.15841 1.17193 1.18361 1.19660 1.20675 1.25805 1.26330 1.27785 1.29513 1.31023 1.39862 1.41313 1.50716 1.61850 1.71817 1.75896 1.84869 22.42211 22.48188 22.56988 22.57931 22.58774 22.61779 22.63225 22.64422 22.65586 22.69148 31.29227 41.45541 41.54333 41.54905 41.58449 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 O O N 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 H H H H -0.246230 -0.248352 -0.209466 -0.191734 0.109460 0.312095 0.359152 -0.392320 -0.419346 -0.406976 -0.417137 -0.721876 -0.360081 -0.700912 -0.699691 0.272047 0.184452 0.186611 0.273668 0.238770 0.207913 0.198614 0.198636 0.240569 0.240123 0.207683 0.225274 0.231322 0.242542 0.226687 0.226869 0.205165 0.205786 0.220684 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 O O O O N C C C C C C C C C C -0.246230 -0.248352 -0.209466 -0.191734 0.109460 0.312095 0.359152 0.064178 0.040933 0.039707 -0.019887 -0.033501 0.096515 -0.004814 -0.068055 0.00000 7.34596498e-01 2.03523896e+00 -3.74218862e-02 1.42438957e+02 1.71247047e+00 1.21562045e+02 1.45951971e+00 5.34843326e-01 1.15470266e+02 -0.0002 0.0003 0.0007 5.8001 12.6225 14.8037 41.7668 48.0630 65.3760 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 41.2302 48.0621 65.3459 68.1069 80.6495 125.7684 135.2503 163.0347 183.3987 197.7107 216.0114 232.1931 274.1458 279.1016 299.4594 326.8876 338.0462 372.0210 387.3924 400.6227 450.1834 472.8370 509.2500 536.1718 553.0101 632.1394 678.9281 699.0496 719.5041 764.3526 770.0693 778.4370 862.2016 877.3113 878.8729 910.8562 940.3117 954.5453 972.8714 1015.1379 1034.0978 1039.4720 1055.4591 1065.0816 1085.6795 1101.8621 1138.8626 1146.4995 1154.8562 1200.6399 1220.4688 1235.7484 1239.6593 1249.4480 1267.5621 1298.6545 1302.5190 1312.8155 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