Gaussian 09 GINC-KIMIK2063 CBGUSER 000230523 EM64L-G09RevD.01 4-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 222.1326999999999 0 1 AuxInfo=1/0/N:14,17,16,15,11,9,12,13,7,6,8,10,5,3,4,1,2/E:(7,8)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s6;s5;s7;s1s10;s2s10;s7;s9;s11s15;s10;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1827.inp" -scrdir="/scratch/" chk=000230523.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 000230523 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 16 16 16 16 14 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 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 8 12 8 13 5 5 10 7 8 9 18 11 14 19 20 15 21 22 12 13 17 16 23 24 25 26 27 28 29 30 31 16 32 33 34 35 36 1.4403 1.4311 1.4376 1.4317 1.2157 1.2158 1.5508 1.5491 1.5371 1.5421 1.1199 1.5453 1.5322 1.1191 1.106 1.4954 1.1103 1.1152 1.5462 1.5461 1.5273 1.4988 1.1083 1.1105 1.1128 1.1041 1.104 1.1127 1.0948 1.0969 1.0953 1.3364 1.0893 1.0884 1.1005 1.0979 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 8 8 3 3 4 7 7 7 8 8 9 6 6 6 11 11 14 1 1 1 2 2 6 6 6 6 15 15 21 5 5 5 12 12 13 7 7 7 16 16 23 1 1 1 10 10 25 2 2 2 10 10 27 7 7 7 29 29 30 9 9 16 11 11 15 10 10 10 34 34 35 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 16 16 16 17 17 17 17 17 17 12 13 4 10 10 8 9 18 9 18 18 11 14 19 14 19 19 2 6 20 6 20 20 15 21 22 21 22 22 12 13 17 13 17 17 16 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 114.5687 114.4489 125.5169 117.1833 117.2021 111.5293 110.378 109.1662 110.1485 107.0115 108.4976 109.3341 112.3942 107.8077 109.7361 108.5815 108.8978 107.5912 105.3424 109.8584 107.6586 110.0216 115.9796 112.7305 109.0007 109.5856 110.959 109.1099 105.1758 109.6352 109.659 105.6614 110.0247 110.8815 110.8855 113.1215 109.1651 110.064 109.8869 108.5799 105.7615 111.8737 102.1505 109.5072 112.1189 110.8028 110.0676 111.8116 109.5758 102.0951 110.8326 112.1304 110.0711 111.806 110.972 112.0408 106.6566 107.972 107.1185 123.2434 114.9216 121.824 123.2705 114.925 121.7972 112.0369 111.6543 112.0233 106.871 107.0551 106.8681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 12 8 8 8 13 13 13 8 8 8 3 3 3 4 4 4 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 14 14 14 19 19 19 6 6 6 11 11 11 19 19 19 6 6 21 21 22 22 5 5 5 13 13 13 17 17 17 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 7 7 23 23 24 24 9 9 32 32 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 8 8 8 12 12 12 8 8 8 13 13 13 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 2 6 20 10 25 26 1 6 20 10 27 28 12 13 17 12 13 17 11 14 19 11 14 19 11 14 19 1 2 20 1 2 20 1 2 20 15 21 22 15 21 22 15 21 22 16 23 24 16 23 24 16 23 24 29 30 31 29 30 31 29 30 31 16 32 16 32 16 32 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 34 35 36 34 35 36 34 35 36 15 33 15 33 15 33 11 33 11 33 60.8477 175.4914 -58.9136 -54.7779 -174.8756 68.468 -61.0591 -174.152 58.5985 55.2588 -68.0313 175.3076 -31.4907 -152.3897 88.0512 151.9026 31.0036 -88.5555 -176.9504 -54.8344 65.1843 60.2602 -177.6238 -57.6051 -58.9108 63.2052 -176.7761 172.0907 -73.3124 50.386 -64.9887 49.6082 173.3066 52.7646 167.3614 -68.9402 -45.704 -169.375 76.0184 -169.2969 67.032 -47.5745 73.8721 -49.799 -164.4056 -45.1759 -167.858 76.4781 -168.8743 68.4437 -47.2202 72.2033 -50.4788 -166.1427 68.2267 -172.8274 -53.1401 -169.8855 -50.9396 68.7477 -51.1581 67.7879 -172.5248 16.6977 -164.4884 139.2776 -41.9085 -105.2934 73.5204 -76.1293 37.95 161.3606 44.5482 158.6275 -77.9619 167.5833 -78.3374 45.0731 75.9052 -161.5187 -38.0734 -44.758 77.8181 -158.7366 -167.7907 -45.2146 78.2307 60.173 -179.9876 -60.1612 178.8894 -61.2711 58.5552 -58.574 61.2655 -178.9081 16.7443 -164.2242 139.0242 -41.9443 -105.7403 73.2912 -1.7804 179.2531 179.4856 0.5191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9053 LenP2D= 29745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.77D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00319 0.00352 0.00404 0.00474 0.00511 0.00587 0.01159 0.01243 0.01384 0.01824 0.02005 0.02904 0.02935 0.03438 0.03572 0.03738 0.04121 0.04528 0.04740 0.04822 0.04846 0.05310 0.05343 0.05364 0.05575 0.05575 0.05642 0.05700 0.05756 0.05766 0.06032 0.06044 0.06127 0.06325 0.07496 0.09138 0.09364 0.09534 0.09622 0.10085 0.10294 0.11294 0.11560 0.12091 0.12988 0.13284 0.15303 0.15469 0.15918 0.16000 0.16000 0.16001 0.16005 0.16012 0.16046 0.16122 0.16429 0.17023 0.19450 0.19723 0.20788 0.21947 0.23492 0.25056 0.25589 0.26867 0.27364 0.27392 0.27537 0.27674 0.29261 0.29611 0.31054 0.31581 0.31659 0.31820 0.32157 0.32248 0.32311 0.32524 0.32553 0.32686 0.32778 0.33134 0.33236 0.33246 0.33619 0.33640 0.33922 0.34042 0.34203 0.34288 0.34902 0.35039 0.37189 0.38402 0.38605 0.41244 0.55515 0.76278 0.97305 RFO step: Lambda=-2.68919379D-06. 1 2 3 0.00105801 0.00000121 0.00000000 0.00000099 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77501 2.76984 2.77260 2.76898 2.42507 2.42515 2.97648 2.94457 2.89062 2.93327 2.09888 2.93322 2.92052 2.09450 2.11070 2.86276 2.08945 2.09572 2.91958 2.91951 2.91758 2.86716 2.09616 2.10310 2.07733 2.10359 2.10348 2.07731 2.08838 2.09042 2.09406 2.56772 2.07678 2.07676 2.08585 2.08668 2.08571 1.93946 1.93929 2.17745 2.05166 2.05146 1.96539 1.93383 1.88462 1.93511 1.84822 1.89261 1.90565 1.98480 1.86827 1.92265 1.88824 1.89119 1.92476 1.89016 1.88334 1.90523 1.88952 1.97085 1.95360 1.90911 1.90638 1.92286 1.92229 1.84646 1.90238 1.90106 1.83978 1.91772 1.95058 1.94979 1.97577 1.90182 1.91025 1.91331 1.91591 1.84195 1.95637 1.85001 1.92534 1.93819 1.87565 1.91885 1.95591 1.92523 1.85002 1.87548 1.93826 1.91953 1.95484 1.92528 1.94192 1.87125 1.89140 1.87598 2.15389 2.04093 2.08836 2.14462 2.04797 2.09056 1.93387 1.91781 1.93366 1.89083 1.89568 1.89089 1.07221 -3.12722 -0.98842 -0.97440 -3.09162 1.11501 -1.07383 3.13476 0.98300 0.97759 -1.11123 3.09464 -0.56404 -2.65632 1.53222 2.65152 0.55924 -1.53541 -3.02723 -0.87231 1.21576 1.07736 -3.05090 -0.96284 -0.99295 1.16197 -3.03315 3.13042 -1.05676 1.04587 -0.97487 1.12114 -3.05942 1.07454 -3.11263 -1.01001 -0.80473 -2.94093 1.32884 -3.00037 1.14661 -0.86680 1.26074 -0.87547 -2.88888 -0.78045 -2.91423 1.36283 -2.97179 1.17762 -0.82851 1.24704 -0.88674 -2.89287 1.19546 -3.00491 -0.92452 -2.94209 -0.85928 1.22111 -0.87955 1.20327 -2.99953 0.25439 -2.88341 2.38273 -0.75507 -1.87007 1.27532 -1.22614 0.83953 2.93881 0.85581 2.92147 -1.26243 3.03059 -1.18693 0.91235 1.22561 -2.93987 -0.83982 -0.85714 1.26056 -2.92257 -3.03238 -0.91467 1.18537 1.05147 3.14040 -1.05391 3.11566 -1.07859 1.01029 -1.01073 1.07820 -3.11611 0.24445 -2.88891 2.37181 -0.76155 -1.89569 1.25413 0.03325 -3.11677 -3.11224 0.02093 -0.00004 0.00012 0.00017 0.00007 -0.00036 -0.00030 -0.00084 0.00013 0.00004 0.00002 -0.00008 -0.00004 0.00007 0.00001 -0.00014 -0.00006 0.00005 -0.00004 0.00015 0.00018 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00007 -0.00006 0.00000 0.00002 -0.00001 -0.00003 -0.00007 0.00001 0.00002 0.00004 -0.00001 0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00009 -0.00005 0.00000 0.00000 -0.00009 0.00005 0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00005 0.00003 -0.00004 0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00005 -0.00007 0.00000 0.00002 0.00004 -0.00003 -0.00007 0.00004 0.00001 0.00009 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00005 0.00000 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00006 -0.00005 0.00002 0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00005 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00005 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-0.00042 -0.00052 -0.00093 -0.00082 -0.00123 -0.00022 0.00019 -0.00012 0.00029 2.77480 2.77014 2.77318 2.76924 2.42453 2.42467 2.97247 2.94550 2.89048 2.93334 2.09858 2.93303 2.92081 2.09451 2.11021 2.86246 2.08963 2.09563 2.92037 2.92059 2.91753 2.86712 2.09625 2.10303 2.07733 2.10334 2.10324 2.07730 2.08839 2.09036 2.09390 2.56753 2.07679 2.07680 2.08598 2.08664 2.08583 1.93925 1.93925 2.17726 2.05181 2.05156 1.96588 1.93375 1.88423 1.93529 1.84799 1.89259 1.90540 1.98485 1.86817 1.92286 1.88819 1.89133 1.92528 1.89015 1.88371 1.90483 1.88872 1.97120 1.95377 1.90899 1.90634 1.92267 1.92278 1.84612 1.90295 1.90226 1.84051 1.91667 1.95023 1.94886 1.97609 1.90143 1.91064 1.91299 1.91601 1.84180 1.95628 1.84948 1.92555 1.93932 1.87498 1.91882 1.95644 1.92552 1.84946 1.87479 1.93880 1.91945 1.95510 1.92514 1.94204 1.87093 1.89164 1.87579 2.15382 2.04075 2.08862 2.14470 2.04774 2.09072 1.93432 1.91786 1.93395 1.89047 1.89547 1.89063 1.07216 -3.12745 -0.98802 -0.97585 -3.09406 1.11280 -1.07263 3.13591 0.98447 0.97691 -1.11157 3.09456 -0.56199 -2.65405 1.53456 2.65264 0.56057 -1.53400 -3.02705 -0.87201 1.21619 1.07699 -3.05115 -0.96296 -0.99301 1.16203 -3.03296 3.13147 -1.05532 1.04624 -0.97341 1.12299 -3.05864 1.07594 -3.11084 -1.00928 -0.80491 -2.94089 1.32937 -3.00127 1.14593 -0.86699 1.26002 -0.87597 -2.88888 -0.78009 -2.91340 1.36383 -2.97146 1.17841 -0.82754 1.24712 -0.88619 -2.89214 1.19769 -3.00301 -0.92287 -2.93999 -0.85751 1.22264 -0.87732 1.20517 -2.99788 0.25484 -2.88306 2.38301 -0.75489 -1.87003 1.27526 -1.22583 0.83987 2.93936 0.85729 2.92299 -1.26070 3.02986 -1.18763 0.91186 1.22577 -2.93950 -0.83966 -0.85779 1.26013 -2.92321 -3.03115 -0.91322 1.18661 1.05124 3.14005 -1.05437 3.11638 -1.07800 1.01077 -1.01234 1.07647 -3.11795 0.24443 -2.88933 2.37128 -0.76248 -1.89651 1.25290 0.03302 -3.11658 -3.11236 0.02122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000842 0.000077 0.005013 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.426880e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 8 12 8 13 5 5 10 7 8 9 18 11 14 19 20 15 21 22 12 13 17 16 23 24 25 26 27 28 29 30 31 16 32 33 34 35 36 1.4685 1.4657 1.4672 1.4653 1.2833 1.2833 1.5751 1.5582 1.5296 1.5522 1.1107 1.5522 1.5455 1.1084 1.1169 1.5149 1.1057 1.109 1.545 1.5449 1.5439 1.5172 1.1092 1.1129 1.0993 1.1132 1.1131 1.0993 1.1051 1.1062 1.1081 1.3588 1.099 1.099 1.1038 1.1042 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 A66 A67 A68 A69 A70 A71 8 8 3 3 4 7 7 7 8 8 9 6 6 6 11 11 14 1 1 1 2 2 6 6 6 6 15 15 21 5 5 5 12 12 13 7 7 7 16 16 23 1 1 1 10 10 25 2 2 2 10 10 27 7 7 7 29 29 30 9 9 16 11 11 15 10 10 10 34 34 35 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 16 16 16 17 17 17 17 17 17 12 13 4 10 10 8 9 18 9 18 18 11 14 19 14 19 19 2 6 20 6 20 20 15 21 22 21 22 22 12 13 17 13 17 17 16 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 111.1229 111.1129 124.7585 117.5516 117.5398 112.6085 110.8 107.9809 110.8735 105.8952 108.4386 109.1856 113.7205 107.0438 110.1597 108.1884 108.3573 110.2806 108.2982 107.9075 109.1615 108.2617 112.9212 111.9331 109.3842 109.2276 110.1719 110.1389 105.7944 108.9981 108.9226 105.4117 109.8775 111.76 111.7149 113.2034 108.9663 109.4492 109.6245 109.7734 105.5357 112.0919 105.9975 110.3141 111.0502 107.467 109.9418 112.0655 110.3078 105.9985 107.4572 111.0543 109.9808 112.0043 110.3103 111.2639 107.2149 108.369 107.4855 123.4087 116.9369 119.654 122.8779 117.3401 119.7804 110.8026 109.8822 110.7905 108.3366 108.6142 108.3399 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 12 8 8 8 13 13 13 8 8 8 3 3 3 4 4 4 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 14 14 14 19 19 19 6 6 6 11 11 11 19 19 19 6 6 21 21 22 22 5 5 5 13 13 13 17 17 17 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 7 7 23 23 24 24 9 9 32 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 8 8 8 12 12 12 8 8 8 13 13 13 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 2 6 20 10 25 26 1 6 20 10 27 28 12 13 17 12 13 17 11 14 19 11 14 19 11 14 19 1 2 20 1 2 20 1 2 20 15 21 22 15 21 22 15 21 22 16 23 24 16 23 24 16 23 24 29 30 31 29 30 31 29 30 31 16 32 16 32 16 32 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 34 35 36 34 35 36 34 35 36 15 33 15 33 15 33 11 33 11 61.4331 -179.1765 -56.6325 -55.8291 -177.1366 63.8856 -61.5262 179.6088 56.3215 56.0119 -63.6688 177.3098 -32.317 -152.196 87.7896 151.921 32.042 -87.9724 -173.4473 -49.9795 69.658 61.7283 -174.804 -55.1665 -56.8917 66.5761 -173.7865 179.3597 -60.5478 59.9237 -55.8561 64.2364 -175.292 61.5667 -178.3408 -57.8693 -46.1074 -168.5029 76.137 -171.9087 65.6958 -49.6643 72.235 -50.1605 -165.5206 -44.7167 -166.9732 78.0842 -170.2711 67.4725 -47.4702 71.45 -50.8064 -165.7491 68.4948 -172.1686 -52.971 -168.5695 -49.2329 69.9646 -50.3945 68.9421 -171.8603 14.5754 -165.2074 136.5206 -43.2621 -107.147 73.0703 -70.2525 48.1015 168.3813 49.0342 167.3881 -72.332 173.6402 -68.0059 52.274 70.2224 -168.4421 -48.1183 -49.1105 72.2251 -167.4511 -173.7425 -52.407 67.9168 60.2447 179.9319 -60.3845 178.5144 -61.7984 57.8852 -57.9107 61.7765 -178.5399 14.0059 -165.5224 135.8946 -43.6337 -108.6152 71.8565 1.9048 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,17,16,15,11,9,12,13,7,6,8,10,5,3,4,1,2/E:(7,8)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s6;s5;s7;s1s10;s2s10;s7;s9;s11s15;s10;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322223 0.000000 3.319797 4.002364 0.000000 4.000312 3.310611 2.161791 0.000000 3.119320 3.116617 1.215723 1.215756 0.000000 2.368242 2.402048 5.178576 5.185473 4.757505 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2.567140 3.775468 5.653181 5.042911 2.550042 2.832532 7.327474 6.184015 5.092503 5.834218 1.780053 0.000000 4.394247 4.074684 7.498435 7.320769 6.864573 2.820201 2.204225 3.235506 4.290580 5.864022 2.884496 5.276626 4.998496 1.108127 4.725282 4.217397 6.965539 2.663920 3.097965 2.725040 4.926567 4.848068 3.350688 2.587171 6.178988 5.000600 4.683198 5.770052 1.794739 1.785568 0.000000 4.972843 5.092623 6.445173 6.528681 6.384315 3.533038 3.987640 4.761798 2.238548 6.746629 3.521429 6.348136 6.447260 5.495547 1.098984 2.128775 8.285801 3.804885 4.070891 5.697198 2.507491 2.680288 4.208007 4.115865 6.669098 7.073581 7.167512 6.830780 6.120367 6.002575 5.808664 0.000000 6.160847 5.900817 8.339828 8.155128 8.042853 3.967543 3.552560 5.468981 3.524391 8.028008 2.245288 7.585078 7.364380 4.775575 2.130108 1.098972 9.546721 4.063346 3.820034 6.083020 4.216147 4.113112 2.510350 2.676881 8.134200 8.037721 7.813586 7.780421 5.694296 4.876599 5.051057 2.448431 0.000000 4.680366 4.192457 3.572317 2.949769 2.712732 6.358706 7.104468 4.920059 6.696639 2.193738 8.589758 3.518121 2.799819 7.199367 8.162456 8.932488 1.103785 6.987231 6.814872 5.000133 6.647141 6.135073 9.179766 9.105247 3.871719 3.738178 3.020962 2.687994 6.342442 8.050880 7.578953 8.732349 10.001474 0.000000 4.135449 4.134671 4.144788 4.145342 3.464668 5.921073 6.699947 4.392130 6.600971 2.182335 8.194126 2.817802 2.816752 6.522350 8.087042 8.723352 1.104224 6.324209 6.667687 4.126535 6.521829 6.312112 8.849262 8.507932 3.286620 2.508477 2.507829 3.284380 5.655641 7.428612 6.675539 8.785454 9.821213 1.790121 0.000000 4.193789 4.679331 2.948365 3.575856 2.713744 6.355663 7.406950 4.920619 6.663251 2.193527 8.806231 2.800294 3.517435 7.557935 8.175237 9.046042 1.103709 6.746598 7.349084 4.999421 6.341433 6.316978 9.565637 9.172125 2.689617 3.019929 3.737691 3.870501 6.833118 8.541788 7.711347 8.681130 10.118031 1.792829 1.790097 0.000000 0.9406265 0.2703657 0.2437898 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9049 LenP2D= 29633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.92D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.700367156329 -822.370223875152 0.330143281177 -820.563740752180 1.806483122972 -822.951846349544 -2.388105597365 -823.103032181752 -0.151185832207 -823.136268142806 -0.033235961055 -823.140521971060 -0.004253828253 -823.146181587385 -0.005659616325 -823.147188679992 -0.001007092607 -823.147227756494 -0.000039076502 -823.147237346529 -0.000009590035 -823.147241961986 -0.000004615458 -823.147243010059 -0.000001048073 -823.147033048366 0.000209961693 -823.147033790151 -0.000000741785 -823.147033363064 0.000000427087 -823.147033821141 -0.000000458077 -823.147033834378 -0.000000013237 -823.147033834914 -0.000000000536 -823.147033835049 -0.000000000136 -823.147033835050 -0.000000000001 -823.147033835 21 8.202462119476e+02 -4.599514226076e+03 1.617994181947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.20315899e-01 -2.02367819e+00 1.50049973e-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 35 36 8 8 8 8 7 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 1 1 1 1 0.013625830 0.009577295 0.016991889 0.019183680 0.003314576 -0.014568092 -0.022068553 0.051302879 0.076675963 0.000099730 0.029861425 -0.090259600 0.020153959 -0.064296415 0.011050328 0.001572956 -0.007118006 -0.000122207 0.001907844 0.000449686 -0.001922715 0.004778367 0.014577283 0.004446622 -0.014242030 0.002602328 0.000456415 0.001393607 -0.019440361 0.002930541 0.000403450 -0.006457899 -0.002512449 -0.008537693 0.008496970 0.009004720 -0.005631386 0.005292765 -0.012794369 -0.000101386 -0.002841410 -0.004793440 -0.013503218 0.011184897 0.001603354 0.018587738 -0.005394692 -0.001325154 -0.011809943 -0.002499706 -0.001299035 -0.001819212 -0.001684210 -0.006366524 0.001542757 0.000032542 0.006030015 0.000918932 -0.005280054 0.001248330 0.002054133 -0.000416862 -0.001389783 0.001796955 -0.001261191 0.004092329 0.000436266 -0.000546193 -0.000068429 0.000001806 -0.002681281 0.000754177 -0.005454773 -0.007958466 -0.007092641 -0.005177830 -0.005582946 -0.002203098 -0.005733316 -0.005036226 0.002129026 -0.007227124 -0.006021966 0.007311373 -0.005106455 -0.004424156 -0.001891185 0.005026068 -0.001984871 -0.003307919 0.000806029 0.000244193 0.007920172 0.003788712 0.006426301 -0.001140708 0.004691796 0.007147123 0.000070936 0.000416614 0.001538283 -0.003506776 0.003511576 -0.003533258 0.000908422 -0.000285887 0.002411620 0.002939514 0.090259600 0.015821266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.169419202357 -823.169723241502 -0.000304039145 -823.169716587772 0.000006653730 -823.169726074575 -0.000009486803 -823.169608368435 0.000117706140 -823.169605722791 0.000002645644 -823.169608867395 -0.000003144604 -823.169608997890 -0.000000130495 -823.169609126950 -0.000000129060 -823.169609136690 -0.000000009740 -823.169609136791 -0.000000000101 -823.169609136846 -0.000000000055 -823.169609136873 -0.000000000027 -823.169609137 13 8.192871980668e+02 -4.568918984208e+03 1.603389311140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.810312 -18.810279 -18.784138 -18.783278 -14.210366 -10.001982 -9.990781 -9.971581 -9.970845 -9.929533 -9.904279 -9.899412 -9.890567 -9.886871 -9.886338 -9.883752 -9.882447 -1.118091 -0.989917 -0.965367 -0.926854 -0.796198 -0.757604 -0.694986 -0.683747 -0.652715 -0.642359 -0.642210 -0.609601 -0.589626 -0.543624 -0.517645 -0.514354 -0.488264 -0.477528 -0.471552 -0.457821 -0.450621 -0.445568 -0.422770 -0.419984 -0.405856 -0.397952 -0.390372 -0.386705 -0.381418 -0.371029 -0.363299 -0.360748 -0.348753 -0.342515 -0.327346 -0.322400 -0.314663 -0.303790 -0.290024 -0.277430 -0.272337 -0.266131 -0.259647 -0.258222 -0.246757 -0.237787 -0.229940 -0.198441 -0.130488 -0.003021 0.020936 0.033181 0.044266 0.061455 0.082188 0.091600 0.096244 0.102636 0.111872 0.121180 0.126341 0.129438 0.134499 0.142195 0.144140 0.146393 0.148628 0.149612 0.154729 0.162132 0.170047 0.172957 0.176603 0.180251 0.183707 0.184719 0.192898 0.195622 0.198940 0.210497 0.220990 0.230997 0.238274 0.241216 0.244983 0.252207 0.271249 0.275438 0.286100 0.302969 0.305639 0.313855 0.317379 0.319443 0.335483 0.339997 0.345868 0.355388 0.358829 0.362238 0.365762 0.374155 0.381267 0.395544 0.406629 0.414891 0.421699 0.437984 0.448107 0.457870 0.471955 0.476354 0.485837 0.491265 0.508183 0.523672 0.528748 0.544603 0.549939 0.569349 0.577791 0.601161 0.613849 0.636008 0.663163 0.677457 0.713036 0.719318 0.732939 0.754246 0.775528 0.789188 0.804193 0.805893 0.865829 0.873032 0.883254 0.895105 0.926341 0.933514 0.942772 0.956329 0.958370 0.992425 1.006027 1.017678 1.037657 1.048637 1.057450 1.061857 1.069992 1.096842 1.104804 1.117354 1.132378 1.147797 1.160814 1.166602 1.180479 1.204266 1.217132 1.222508 1.258452 1.302483 1.332816 1.361564 1.376269 1.411851 1.483658 1.542579 1.621061 1.703721 1.762040 1.853129 22.400300 22.444515 22.523369 22.561326 22.580211 22.600536 22.624626 22.635606 22.650466 22.684604 22.687581 22.738905 31.277462 41.449268 41.532215 41.538630 41.566201 29.116338 29.116762 29.116660 29.116420 22.047807 15.959810 15.957870 15.957179 15.957154 15.955853 15.956733 15.959094 15.957201 15.955585 15.957983 15.956719 15.956615 2.519253 2.309476 2.831823 2.687228 1.582050 1.395015 1.573516 1.425963 1.569714 1.752935 1.839272 1.549803 1.621630 1.502813 1.704901 1.864673 1.516022 1.540909 1.655045 1.359920 2.092057 1.415466 1.446895 1.204607 1.535390 1.369138 1.089520 1.256702 1.231377 1.227622 1.154721 1.432660 1.214728 1.235813 1.265170 1.243780 1.186565 1.900864 1.934092 2.445997 1.366624 1.470556 1.592509 2.239984 2.576768 2.141744 2.410928 1.157577 2.808028 1.349645 2.494128 1.968018 2.124929 1.262932 1.408942 1.640836 1.365824 1.168805 1.279311 1.283927 1.321844 1.471405 1.317282 1.601271 1.526953 1.423921 1.475213 1.465063 2.061346 1.358149 1.413476 1.554273 1.632072 1.708544 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0.30486 0.51013 0.30554 0.50972 0.21744 0.51331 0.26396 0.51047 0.27134 0.51044 0.28102 0.51574 0.28151 0.51583 0.28372 0.50663 0.24601 0.50666 0.27035 0.50666 0.24550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N 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 H H H H -0.231697 -0.227646 -0.197676 -0.198055 0.132597 -0.144833 -0.052902 -0.042881 -0.481581 0.251942 -0.468805 -0.368021 -0.361198 -0.778464 -0.208417 -0.211773 -0.702505 0.237091 0.252773 0.221809 0.237301 0.243625 0.208777 0.204511 0.272907 0.185121 0.184330 0.272835 0.222724 0.218184 0.208545 0.202750 0.200446 0.247355 0.222990 0.247840 0.00000 -3.73234349e-01 -2.12975408e+00 4.11100099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9487 -5.4133 1.0449 5.5942 -94.1002 -102.3738 -106.8661 12.7425 -2.8736 0.4991 7.0132 -1.2604 -5.7528 12.7425 -2.8736 0.4991 -22.6858 14.3359 5.3853 7.9525 -38.3930 4.9142 -5.7795 -4.1059 4.0577 -3.9007 -4369.5512 -1106.8854 -523.1507 95.2269 -79.6985 51.4152 -14.9087 -50.8371 -7.1226 -980.8127 -865.1214 -280.6342 8.2855 -12.9296 -1.7140 0 -823.1696091 4.39E-9 1.501E-4 5.2141332,-0.9370989,-4.2770343,9.4737675,-2.1364784,0.3711029 C01 [X(C12H19N1O4)] -0.3732343 -2.1297541 0.4111001 @ 0.000163455 0.000035269 0.000010918 0.000067449 -0.000099558 -0.000224422 0.000132827 -0.000208455 -0.000261859 0.000024495 -0.000028364 0.000296305 -0.000058127 -0.000558419 0.000224297 -0.000129111 0.000068048 0.000093193 0.000222079 -0.000024866 -0.000123774 -0.000047529 -0.000020447 0.000378018 0.000167889 0.000013853 -0.000138300 -0.000362584 0.001014515 -0.000284670 -0.000104386 0.000025085 0.000092439 -0.000016849 -0.000100836 0.000129611 0.000094945 -0.000215521 -0.000038346 -0.000050849 -0.000023075 0.000079412 0.000021235 -0.000053471 0.000023907 -0.000069062 0.000036736 -0.000023539 0.000146107 -0.000044717 -0.000005608 -0.000022156 -0.000008702 -0.000073945 -0.000021650 0.000028006 0.000007703 -0.000035656 0.000111274 -0.000118947 -0.000025885 0.000018355 0.000040816 0.000000567 -0.000008623 0.000046814 -0.000000984 -0.000002479 -0.000024955 0.000028390 0.000014212 -0.000009217 0.000041461 -0.000003248 0.000045535 -0.000036431 0.000046042 -0.000070757 -0.000055223 0.000064267 0.000008982 0.000025918 0.000005371 -0.000010042 0.000017833 -0.000068039 -0.000033365 -0.000009499 0.000006173 -0.000005785 -0.000005202 0.000010305 -0.000031739 -0.000018471 0.000013340 0.000011527 0.000026758 -0.000017714 0.000003472 -0.000050012 -0.000021250 -0.000019687 -0.000015235 0.000002263 -0.000010283 -0.000046508 -0.000005333 0.000016294 222.1326999999999 AuxInfo=1/0/N:14,17,16,15,11,9,12,13,7,6,8,10,5,3,4,1,2/E:(7,8)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s6;s5;s7;s1s10;s2s10;s7;s9;s11s15;s10;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000230523 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:14,17,16,15,11,9,12,13,7,6,8,10,5,3,4,1,2/E:(7,8)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s6;s5;s7;s1s10;s2s10;s7;s9;s11s15;s10;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2426.inp" -scrdir="/scratch/" chk=000230523-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 000230523 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 16 16 16 16 14 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 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 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 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 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| 0.000913 0.000159 0.023492 0.007188 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.618415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.0728616774 208 484 208 65 65 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,17,16,15,11,9,12,13,7,6,8,10,5,3,4,1,2/E:(7,8)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s6;s5;s7;s1s10;s2s10;s7;s9;s11s15;s10;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408874 0.000000 3.281824 4.028358 0.000000 4.027917 3.274954 2.274122 0.000000 3.082606 3.080093 1.283291 1.283335 0.000000 2.430372 2.442494 5.224680 5.225107 4.771199 0.000000 3.838027 2.973693 6.490233 6.041564 5.831045 1.558201 0.000000 1.468473 1.467195 4.272545 4.267956 3.672594 1.529648 2.569125 0.000000 2.871960 2.975311 4.847608 4.901682 4.584021 1.552220 2.560303 2.537951 0.000000 2.497735 2.496944 2.449005 2.448891 1.575087 4.305002 5.279619 2.891127 4.645621 0.000000 4.960820 4.423101 7.609403 7.284115 7.089842 2.535146 1.552194 3.913116 3.016841 6.688471 0.000000 1.465736 2.870550 2.785104 3.674037 2.540123 3.752954 4.986926 2.419940 4.239669 1.544976 6.264130 0.000000 2.870625 1.465281 3.674114 2.781619 2.538898 3.760538 4.321940 2.418365 4.313887 1.544939 5.825034 2.529215 0.000000 4.382421 3.479639 7.232688 6.748307 6.471100 2.598838 1.545471 3.014614 3.956746 5.572931 2.539934 5.260610 4.495334 0.000000 4.322375 4.290757 6.232265 6.206913 6.016548 2.541847 2.897344 3.884142 1.514906 6.148049 2.527164 5.729927 5.704849 4.397494 0.000000 5.103854 4.828927 7.374559 7.192409 7.032595 2.877555 2.562629 4.371519 2.531401 6.949677 1.517236 6.513197 6.288790 3.903064 1.358780 0.000000 3.859125 3.858070 3.167065 3.168650 2.481352 5.759227 6.648337 4.276305 6.187118 1.543919 8.110113 2.557187 2.556474 6.722175 7.689927 8.462013 0.000000 2.633094 3.373817 5.710599 6.062332 5.433389 1.110682 2.174883 2.122275 2.175678 4.870553 2.717902 3.986385 4.533809 2.879928 2.877358 3.072846 6.255451 0.000000 4.168531 2.686692 6.356034 5.545522 5.566460 2.160755 1.108361 2.860594 2.719845 5.166955 2.170665 5.195186 4.039597 2.167002 3.078684 2.889444 6.522408 3.069133 0.000000 2.100621 2.104100 4.974266 4.971544 4.325116 2.217697 2.866480 1.116934 3.531958 3.184021 4.250060 2.622334 2.623840 2.701792 4.746320 5.006708 4.297516 2.485586 3.305435 0.000000 2.561995 3.449974 4.316341 4.861497 4.340785 2.184309 3.507239 2.824169 1.105690 4.533533 3.930065 3.916652 4.576859 4.769562 2.161645 3.326365 6.041675 2.438262 3.772840 3.824982 0.000000 3.088463 2.549035 4.403369 4.060363 3.984797 2.184741 2.931229 2.695472 1.109010 4.259391 3.613673 4.228111 3.832406 4.302922 2.163728 3.172141 5.785505 3.080661 2.660197 3.767105 1.766346 0.000000 5.905462 5.017093 8.442165 7.875354 7.819324 3.486248 2.181492 4.733202 3.925848 7.413209 1.109241 7.138708 6.384451 2.831738 3.318025 2.159374 8.792855 3.777599 2.432026 4.993977 4.915590 4.329167 0.000000 5.210703 5.052258 8.121929 8.021179 7.680952 2.925354 2.190494 4.265746 3.631273 7.145482 1.112911 6.513874 6.380388 2.678933 3.175847 2.164036 8.522317 2.675362 3.082069 4.411107 4.354975 4.417104 1.769258 0.000000 2.060316 3.829094 2.420173 3.961121 2.691636 4.490212 5.858688 3.341351 4.739192 2.194404 7.020843 1.099277 3.485596 6.236491 6.194131 7.102199 2.884057 4.597401 6.098927 3.625509 4.174467 4.766687 7.958141 7.230919 0.000000 2.126129 3.322876 3.814327 4.548683 3.487758 4.100939 5.176195 2.716305 4.911534 2.158366 6.492096 1.113174 2.843079 5.124520 6.348539 6.958821 2.707394 4.187264 5.496997 2.433301 4.687195 5.009428 7.333531 6.610383 1.811707 0.000000 3.320793 2.125605 4.548683 3.811867 3.486832 4.106642 4.489599 2.713013 4.978759 2.158157 6.037337 2.841937 1.113111 4.273177 6.322897 6.732864 2.707319 4.743977 4.334691 2.433048 5.287119 4.655282 6.545999 6.467891 3.870461 2.704700 0.000000 3.829874 2.059930 3.960162 2.416688 2.690202 4.501658 4.872551 3.339820 4.853269 2.194416 6.341991 3.485728 1.099266 5.111391 6.155316 6.748214 2.882524 5.396198 4.353158 3.627456 5.198643 4.156232 6.774527 7.024921 4.326023 3.871255 1.812077 0.000000 4.200537 2.994606 6.838500 6.205921 5.958640 2.950005 2.211249 2.793432 4.323276 4.922699 3.510291 4.802402 3.733659 1.105123 5.041579 4.755553 5.927192 3.394679 2.472215 2.282189 5.078945 4.465367 3.774193 3.755755 5.853602 4.580498 3.348370 4.319893 0.000000 5.469003 4.356617 8.231915 7.573893 7.414642 3.546564 2.190658 4.076580 4.748239 6.548273 2.701559 6.336178 5.353031 1.106202 4.928572 4.181136 7.656042 3.827170 2.567140 3.775468 5.653181 5.042910 2.550042 2.832533 7.327474 6.184015 5.092502 5.834217 1.780052 0.000000 4.394246 4.074683 7.498434 7.320769 6.864573 2.820201 2.204224 3.235506 4.290579 5.864021 2.884496 5.276626 4.998495 1.108127 4.725281 4.217397 6.965538 2.663920 3.097965 2.725040 4.926566 4.848067 3.350687 2.587171 6.178987 5.000599 4.683197 5.770051 1.794739 1.785569 0.000000 4.972843 5.092623 6.445173 6.528681 6.384315 3.533038 3.987640 4.761798 2.238548 6.746629 3.521430 6.348136 6.447260 5.495548 1.098984 2.128775 8.285800 3.804884 4.070891 5.697198 2.507491 2.680289 4.208006 4.115865 6.669098 7.073582 7.167512 6.830780 6.120367 6.002574 5.808664 0.000000 6.160847 5.900817 8.339828 8.155129 8.042854 3.967543 3.552560 5.468981 3.524391 8.028008 2.245289 7.585078 7.364380 4.775575 2.130108 1.098972 9.546721 4.063346 3.820034 6.083020 4.216147 4.113113 2.510349 2.676881 8.134200 8.037722 7.813586 7.780421 5.694297 4.876598 5.051056 2.448431 0.000000 4.680366 4.192457 3.572316 2.949769 2.712731 6.358706 7.104467 4.920059 6.696639 2.193738 8.589758 3.518121 2.799819 7.199366 8.162456 8.932487 1.103784 6.987231 6.814873 5.000134 6.647141 6.135072 9.179765 9.105247 3.871718 3.738178 3.020962 2.687994 6.342442 8.050880 7.578952 8.732349 10.001474 0.000000 4.135449 4.134671 4.144788 4.145342 3.464667 5.921072 6.699946 4.392130 6.600971 2.182335 8.194126 2.817802 2.816752 6.522349 8.087042 8.723352 1.104224 6.324209 6.667687 4.126535 6.521829 6.312111 8.849262 8.507932 3.286619 2.508477 2.507830 3.284380 5.655641 7.428611 6.675538 8.785454 9.821213 1.790122 0.000000 4.193789 4.679331 2.948365 3.575856 2.713743 6.355663 7.406950 4.920619 6.663252 2.193527 8.806231 2.800294 3.517436 7.557935 8.175238 9.046041 1.103709 6.746598 7.349084 4.999421 6.341433 6.316977 9.565637 9.172126 2.689617 3.019929 3.737691 3.870501 6.833118 8.541788 7.711347 8.681130 10.118032 1.792829 1.790097 0.000000 C12H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,17,16,15,11,9,12,13,7,6,8,10,5,3,4,1,2/E:(7,8)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:36OOO1O1NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s6;s5;s7;s1s10;s2s10;s7;s9;s11s15;s10;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9406264 0.2703657 0.2437898 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9049 LenP2D= 29633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.92D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.715722339966 -822.803443375647 -0.087721035681 -820.603295544617 2.200147831030 -822.948520195143 -2.345224650526 -823.116183509442 -0.167663314299 -823.054921737992 0.061261771450 -823.045687024820 0.009234713172 -823.164633980729 -0.118946955909 -823.169075284928 -0.004441304199 -823.169600020714 -0.000524735786 -823.169649053431 -0.000049032717 -823.169654401050 -0.000005347620 -823.169582201467 0.000072199583 -823.169582063355 0.000000138112 -823.169582307007 -0.000000243652 -823.169581937330 0.000000369677 -823.169583213283 -0.000001275952 -823.169583295357 -0.000000082075 -823.169583296132 -0.000000000775 -823.169583296196 -0.000000000064 -823.169583296207 -0.000000000010 -823.169583296 21 8.192873926389e+02 -4.568919182293e+03 1.603389344680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 2.13D+02 9.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 2.05D+02 3.52D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 5.41D-01 1.15D-01. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 1.67D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.10D-08 8.31D-06. 4 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 8.89D-13 1.14D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 3.97D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.817 -2.080 141.285 -4.760 2.944 120.271 246.557 -22.864 241.994 -15.415 22.747 272.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2481S Thu Jan 4 07:30:57 2018 -18.81031 -18.81028 -18.78413 -18.78328 -14.21037 -10.00198 -9.99078 -9.97158 -9.97085 -9.92953 -9.90427 -9.89941 -9.89057 -9.88687 -9.88634 -9.88375 -9.88244 -1.11809 -0.98991 -0.96537 -0.92685 -0.79620 -0.75760 -0.69499 -0.68375 -0.65271 -0.64236 -0.64221 -0.60960 -0.58963 -0.54362 -0.51765 -0.51435 -0.48826 -0.47753 -0.47155 -0.45782 -0.45062 -0.44557 -0.42277 -0.41998 -0.40585 -0.39795 -0.39037 -0.38670 -0.38142 -0.37103 -0.36330 -0.36075 -0.34875 -0.34252 -0.32735 -0.32240 -0.31466 -0.30379 -0.29002 -0.27743 -0.27234 -0.26613 -0.25965 -0.25822 -0.24676 -0.23778 -0.22994 -0.19844 -0.13049 -0.00302 0.02094 0.03318 0.04427 0.06146 0.08219 0.09160 0.09625 0.10264 0.11187 0.12119 0.12634 0.12944 0.13450 0.14220 0.14414 0.14639 0.14863 0.14962 0.15473 0.16214 0.17005 0.17296 0.17660 0.18025 0.18371 0.18472 0.19290 0.19562 0.19894 0.21050 0.22099 0.23100 0.23828 0.24122 0.24499 0.25221 0.27126 0.27544 0.28610 0.30298 0.30564 0.31386 0.31739 0.31945 0.33548 0.34000 0.34587 0.35539 0.35883 0.36224 0.36576 0.37415 0.38127 0.39555 0.40662 0.41489 0.42170 0.43799 0.44812 0.45789 0.47197 0.47637 0.48586 0.49127 0.50820 0.52366 0.52875 0.54460 0.54994 0.56935 0.57780 0.60117 0.61386 0.63601 0.66317 0.67746 0.71305 0.71931 0.73294 0.75425 0.77554 0.78921 0.80419 0.80590 0.86583 0.87304 0.88325 0.89511 0.92635 0.93352 0.94278 0.95634 0.95838 0.99243 1.00603 1.01768 1.03766 1.04864 1.05745 1.06186 1.06999 1.09684 1.10481 1.11736 1.13238 1.14780 1.16081 1.16661 1.18047 1.20427 1.21713 1.22251 1.25846 1.30248 1.33283 1.36157 1.37627 1.41185 1.48366 1.54259 1.62106 1.70372 1.76204 1.85314 22.40030 22.44451 22.52337 22.56133 22.58021 22.60054 22.62463 22.63561 22.65047 22.68461 22.68759 22.73890 31.27746 41.44927 41.53222 41.53863 41.56620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N 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 H H H H -0.231712 -0.227644 -0.197676 -0.198059 0.132594 -0.144741 -0.052687 -0.042872 -0.481597 0.252007 -0.468894 -0.368024 -0.361306 -0.778480 -0.208470 -0.211742 -0.702440 0.237054 0.252700 0.221811 0.237301 0.243599 0.208776 0.204513 0.272904 0.185117 0.184364 0.272854 0.222711 0.218178 0.208538 0.202763 0.200438 0.247342 0.222968 0.247812 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 O O O O N C C C C C C C C C C C C -0.231712 -0.227644 -0.197676 -0.198059 0.132594 0.092313 0.200013 0.178938 -0.000697 0.252007 -0.055606 0.089997 0.095912 -0.129054 -0.005706 -0.011304 0.015683 0.00000 -3.52684752e-01 -2.10726181e+00 5.28174102e-01 1.69816936e+02 -2.08006523e+00 1.41284731e+02 -4.76017046e+00 2.94435192e+00 1.20271358e+02 -6.6737 -0.0006 -0.0004 0.0003 8.5595 12.5732 25.2697 40.8113 45.7459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0249 40.7444 45.6918 79.9638 109.7466 133.8106 167.2561 176.4533 188.1052 203.5934 223.9572 253.8429 278.7138 290.7972 328.1272 352.9069 376.4363 383.1705 387.2850 443.6163 448.1383 477.4993 498.8071 515.4324 539.6894 596.7193 650.0778 672.2754 692.6193 762.1916 763.1351 776.5962 837.4308 851.4885 881.3998 891.9257 893.3752 919.5459 940.9001 955.1437 963.3581 975.9965 989.2088 995.9054 1014.5997 1045.9632 1057.4552 1085.8624 1093.3934 1098.6892 1123.0599 1132.8210 1160.9368 1174.6084 1205.2693 1208.2429 1219.1548 1229.7588 1264.9426 1275.6934 1283.0658 1293.7440 1302.5494 1326.7702 1327.7955 1344.5524 1348.9603 1358.5072 1364.0081 1368.3955 1379.4206 1385.7752 1395.1546 1409.3816 1438.6726 1445.6970 1455.5363 1464.0501 1469.8735 1474.0709 1477.8170 1488.4762 1678.6902 2899.2386 2936.8362 2940.1221 2949.2955 2964.6031 2972.1393 2981.7754 2988.6192 2994.3976 3007.3218 3041.3115 3057.4502 3067.4480 3092.7678 3095.2900 3099.4600 3112.7060 3114.9993 3125.2729 14.3803 6.2574 3.8802 3.3755 4.0943 2.5147 3.2548 3.2500 1.2181 3.7391 1.6656 1.8420 3.4053 2.5821 3.3012 2.4848 2.1641 2.2122 2.8707 3.9213 3.3546 4.6731 4.0902 4.0576 5.9799 7.9409 2.4986 1.6391 3.6714 3.4495 7.6605 3.2120 2.9078 3.0443 2.5786 1.9124 2.3730 1.9144 1.7115 1.9749 2.6978 1.2576 2.0755 2.1357 1.8754 2.7864 2.8996 2.6468 2.1533 3.0108 1.7794 1.3572 2.1640 1.5644 1.2728 1.3451 11.8739 1.5030 2.0946 1.2564 1.2671 1.3323 1.3035 1.1564 1.4543 1.3761 1.5235 1.4378 1.5878 1.3193 1.6419 1.2139 1.2180 4.2925 1.2336 1.0885 1.0897 1.0865 1.0748 1.0575 1.0517 1.0454 6.4446 1.0824 1.0650 1.0693 1.0699 1.0373 1.0800 1.0662 1.0868 1.0353 1.0906 1.0962 1.0980 1.0988 1.0837 1.0998 1.1011 1.0925 1.0946 1.0994 0.0053 0.0061 0.0048 0.0127 0.0291 0.0265 0.0536 0.0596 0.0254 0.0913 0.0492 0.0699 0.1559 0.1286 0.2094 0.1823 0.1807 0.1914 0.2537 0.4547 0.3969 0.6278 0.5996 0.6351 1.0262 1.6660 0.6221 0.4365 1.0377 1.1807 2.6285 1.1413 1.2015 1.3005 1.1803 0.8964 1.1159 0.9537 0.8927 1.0615 1.4752 0.7058 1.1966 1.2480 1.1375 1.7961 1.9104 1.8388 1.5167 2.1413 1.3223 1.0261 1.7184 1.2717 1.0893 1.1570 10.3983 1.3392 1.9746 1.2047 1.2290 1.3139 1.3030 1.1994 1.5106 1.4657 1.6334 1.5634 1.7405 1.4555 1.8407 1.3734 1.3969 5.0237 1.5044 1.3404 1.3602 1.3721 1.3682 1.3538 1.3533 1.3647 10.7000 5.3604 5.4119 5.4462 5.4829 5.3716 5.6211 5.5851 5.7193 5.4693 5.8112 5.9737 6.0476 6.0915 6.1076 6.2081 6.2321 6.2363 6.2578 6.3269 0.2438 2.1676 1.0412 0.4945 0.4586 0.4047 0.3890 3.3135 0.0893 1.0668 0.8531 0.6222 1.7828 1.2852 1.8046 1.4995 13.8216 0.2847 1.1558 0.0344 0.6297 2.4908 2.1363 3.8312 10.9175 8.5863 8.1320 40.9688 15.5642 7.3831 14.5900 9.8718 24.4168 16.7526 34.5143 6.1044 11.2099 9.0052 2.5234 5.4115 26.2811 1.6839 27.0731 4.1480 24.2952 79.2068 65.2207 16.7610 17.8440 7.0205 7.9664 17.0753 19.6871 3.5634 3.4679 0.1512 59.8202 3.5616 2.1429 20.5544 2.4015 2.6833 5.3536 4.9164 0.1557 10.6967 4.9848 9.3283 8.3762 0.3150 0.7701 14.3648 26.2192 155.6458 2.3439 15.3285 5.8652 17.9388 7.4074 5.7586 19.2896 13.9356 5.3363 52.1652 39.7995 13.1957 98.8331 39.6168 7.0325 9.7689 25.7570 18.4797 32.8862 13.6594 52.9583 49.0813 8.0946 13.7189 8.0719 4.9468 4.9228 73.5276 8 8 8 8 7 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 1 1 1 1 0.00 -0.04 0.02 -0.01 0.03 0.00 0.63 0.21 -0.05 -0.59 -0.25 -0.08 0.01 -0.01 -0.04 -0.01 -0.01 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.00 0.08 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 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